# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-01T06:08:34+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'ACS Medicinal Chemistry Letters') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"4501473","10.9918","0.0008","13.0925","0.0009","20.357","0.0013","90","","90","","90","","2929.6","0.3","143","1","143","1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C24 H34 F N6 O9 P -","- C24 H34 F N6 O9 P -","- C96 H136 F4 N24 O36 P4 -","4","1","","Chang, Wonsuk; Bao, Donghui; Chun, Byoung-Kwon; Naduthambi, Devan; Nagarathnam, Dhanapalan; Rachakonda, Suguna; Reddy, P. Ganapati; Ross, Bruce S.; Zhang, Hai-Ren; Bansal, Shalini; Espiritu, Christine L.; Keilman, Meg; Lam, Angela M.; Niu, Congrong; Steuer, Holly Micolochick; Furman, Phillip A.; Otto, Michael J.; Sofia, Michael J.","Discovery of PSI-353661, a Novel Purine Nucleotide Prodrug for the Treatment of HCV Infection","ACS Medicinal Chemistry Letters","2011","2","2","130","","10.1021/ml100209f","","","0.71073","MoKα","","0.0259","0.0244","","","0.0657","0.0669","","","","","","1.059","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501474","13.378","0.003","6.5197","0.0012","22.033","0.004","90","","93.028","0.003","90","","1919","0.7","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","09047b","","","- C24 H27 N O3 -","- C24 H27 N O3 -","- C96 H108 N4 O12 -","4","2","","Leighty, Matthew W.; Georg, Gunda I.","Total Syntheses and Cytotoxicity of (R)- and (S)-Boehmeriasin A.","ACS medicinal chemistry letters","2011","2","4","313","315","10.1021/ml1003074","","","0.71073","MoKα","","0.0617","0.0428","","","0.1058","0.1185","","","","","","1.03","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4505636","7.2195","0.0017","12.224","0.003","28.17","0.006","90","","90","","90","","2486","1","213","1","213","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H29 F3 O6 -","- C26 H29 F3 O6 -","- C104 H116 F12 O24 -","4","1","","Velvadapu, Venkata; Glassford, Ian; Lee, Miseon; Paul, Tapas; Debrosse, Charles; Klepacki, Dorota; Small, Meagan C.; Mackerell, Jr, Alexander D; Andrade, Rodrigo B.","Desmethyl Macrolides: Synthesis and Evaluation of 4,10-Didesmethyl Telithromycin.","ACS medicinal chemistry letters","2012","3","3","211","215","10.1021/ml200254h","","","0.71073","MoKα","","0.0546","0.0429","","","0.0991","0.1101","","","","","","1.086","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4505637","7.3789","0.0002","12.7852","0.0003","32.0596","0.0008","90","","90","","90","","3024.53","0.13","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","3-O-Acetyl-4,6-benzylidene-1,5-N-(carbobenzyloxy) imino-2-tosylamino-1,2,5-trideoxy-D-glucitol","","","- C30 H32 N2 O8 S -","- C30 H32 N2 O8 S -","- C120 H128 N8 O32 S4 -","4","1","","Yamaguchi, Takao; Blázquez, Blas; Hesek, Dusan; Lee, Mijoon; Llarrull, Leticia I.; Boggess, Bill; Oliver, Allen G.; Fisher, Jed F.; Mobashery, Shahriar","Inhibitors for Bacterial Cell-Wall Recycling.","ACS medicinal chemistry letters","2012","3","3","238","242","10.1021/ml2002746","","","1.54178","CuKα","","0.0953","0.0546","","","0.1353","0.1673","","","","","","1.034","","","","has coordinates,has disorder","179591","2020-10-21","18:00:00",""
"4506416","9.0219","0.0002","5.1183","0.0001","34.1133","0.0007","90","","90","","90","","1575.24","0.06","100","2","100","2","","","","","","","synthesized","5","P n a 21","P 2c -2n","33","","","","- C15 H13 I O3 S2 -","- C15 H13 I O3 S2 -","- C60 H52 I4 O12 S8 -","4","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0252","0.0246","","","0.0524","0.0525","","","","","","1.096","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4506417","21.3874","0.0007","5.5765","0.0003","26.7076","0.0011","90","","100.485","0.004","90","","3132.1","0.2","296","2","296","2","","","","","","","synthesized","5","C 1 2/c 1","-C 2yc","15","","","","- C15 H9 F5 O3 S2 -","- C15 H9 F5 O3 S2 -","- C120 H72 F40 O24 S16 -","8","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.054","0.0428","","","0.1155","0.1238","","","","","","1.032","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4506418","16.9301","0.0008","5.6351","0.0003","18.5698","0.0008","90","","111.768","0.002","90","","1645.28","0.14","100","2","100","2","","","","","","","synthesized","6","P 1 21/n 1","-P 2yn","14","","","","- C15 H9 F4 I O3 S2 -","- C15 H9 F4 I O3 S2 -","- C60 H36 F16 I4 O12 S8 -","4","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0273","0.0266","","","0.0645","0.0648","","","","","","1.14","","","","has coordinates","179600","2020-10-21","18:00:00",""
"4506419","16.7476","0.0006","5.3576","0.0002","9.8572","0.0003","90","","100.589","0.001","90","","869.39","0.05","100","2","100","2","","","","","","","synthesized","5","P 1 c 1","P -2yc","7","","","","- C16 H17 N O5 S3 -","- C16 H17 N O5 S3 -","- C32 H34 N2 O10 S6 -","2","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0244","0.0242","","","0.0629","0.0631","","","","","","1.032","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4506420","5.7099","0.0004","10.7256","0.0006","15.2849","0.0012","107.324","0.005","95.601","0.005","99.714","0.004","869.86","0.11","100","2","100","2","","","","","","","synthesized","5","P -1","-P 1","2","","","","- C15 H16 N2 O5 S3 -","- C15 H16 N2 O5 S3 -","- C30 H32 N4 O10 S6 -","2","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0407","0.0381","","","0.0986","0.1004","","","","","","1.077","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4508611","11.9047","0.0004","12.2331","0.0004","12.3943","0.0004","90","","108.556","0.001","90","","1711.16","0.1","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C36 H50 O10 -","- C36 H50 O10 -","- C72 H100 O20 -","2","1","","Motiwala, Hashim F.; Bazzill, Joseph; Samadi, Abbas; Zhang, Huaping; Timmermann, Barbara N.; Cohen, Mark S.; Aub Jeffrey","Synthesis and Cytotoxicity of Semisynthetic Withalongolide A Analogues","ACS Medicinal Chemistry Letters","2013","4","11","1069","","10.1021/ml400267q","","","1.54178","CuKα","","0.0431","0.0431","","","0.1169","0.1169","","","","","","1.049","","","","has coordinates","179622","2020-10-21","18:00:00",""
"4510040","10.5477","0.0009","14.464","0.002","14.486","0.002","62.635","0.015","70.78","0.01","86.674","0.009","1841.8","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C19.5 H16.5 Cl1.5 N2 O4 -","- C19.5 H16.5 Cl1.5 N2 O4 -","- C78 H66 Cl6 N8 O16 -","4","2","","Konreddy, Ananda Kumar; Toyama, Massaki; Ito, Wataru; Bal, Chandralata; Baba, Masanori; Sharon, Ashoke","Synthesis and Anti-HCV Activity of 4-Hydroxyamino α-Pyranone Carboxamide Analogues.","ACS medicinal chemistry letters","2014","5","3","259","263","10.1021/ml400432f","","","0.71073","MoKα","","0.1015","0.0604","","","0.1502","0.1897","","","","","","1.03","","","","has coordinates","179647","2020-10-21","18:00:00",""
"4510840","11.898","0.004","9.901","0.009","27.23","0.005","90","","101.02","0.02","90","","3149","3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H26 Cl N O -","- C17 H26 Cl N O -","- C136 H208 Cl8 N8 O8 -","8","2","","Torres, Eva; Fernández, Roser; Miquet, Stéphanie; Font-Bardia, Mercè; Vanderlinden, Evelien; Naesens, Lieve; Vázquez, Santiago","Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds","ACS Medicinal Chemistry Letters","2012","3","12","1065","","10.1021/ml300279b","","","0.71073","MoKα","","0.1572","0.0703","","","0.1085","0.1557","","","","","","1.308","","","","has coordinates","179655","2020-10-21","18:00:00",""
"4510954","6.6012","0.0001","11.6826","0.0003","29.9592","0.0007","90","","90","","90","","2310.43","0.09","200","2","200","2","","","","","","","chemical synthesis","6","P 21 21 21","P 2ac 2ab","19","Wyeth WAY-260022-A-6 [L31097-45-A]","1-{(1<i>S</i>)-2-[(<i>cis</i>)-3,5-Dimethylpiperazin-l-yl]-1- [3-(trifluoromethoxy)phenyl]ethyl}cyclohexanol Dihydrochloride","","- C21 H33 Cl2 F3 N2 O2 -","- C21 H33 Cl2 F3 N2 O2 -","- C84 H132 Cl8 F12 N8 O8 -","4","1","","Gavrin, Lori K.; Mahaney, Paige E.; Jenkins, Douglas; Nogle, Lisa M.; Mugford, Cheryl A.; Huselton, Christine; Leiter, Jennifer; Johnston, Grace H.; Bray, Jenifer A.; Burroughs, Kevin D.; Cosmi, Scott A.; Alfinito, Peter; Ho, Douglas M.; Deecher, Darlene C.; Trybulski, Eugene J.","Discovery of WAY-260022, a Potent and Selective Inhibitor of the Norepinephrine Transporter","ACS Medicinal Chemistry Letters","2010","1","3","91","","10.1021/ml100009p","","","0.71073","MoKα","","0.0562","0.0411","","","0.0829","0.0892","","","","","","1.033","","","","has coordinates","179656","2020-10-21","18:00:00",""
"4511662","15.5024","0.0016","6.2258","0.0008","20.953","0.002","90","","101.598","0.005","90","","1981","0.4","150","","150","","","","","","","","Synthesized by the authors. See text","4","P 1 21 1","P 2yb","4","","","","- C42 H45 N O13 -","- C42 H45 N O13 -","- C84 H90 N2 O26 -","2","1","","Calosso, Mickael; Tambutet, Guillaume; Charpentier, Daniel; St-Pierre, Gabrielle; Vaillancourt, Marc; Bencheqroun, Mohammed; Gratton, Jean-Philippe; Prévost, Michel; Guindon, Yvan","Acyclic tethers mimicking subunits of polysaccharide ligands: selectin antagonists.","ACS medicinal chemistry letters","2014","5","9","1054","1059","10.1021/ml500266x","","","1.54178","CuKα","","0.1133","0.0774","","","0.1808","0.2021","","","","","","1.141","","","","has coordinates,has disorder","179663","2020-10-21","18:00:00",""
"4511858","20.3663","0.0009","6.5008","0.0003","18.3376","0.0008","90","","104.897","0.002","90","","2346.25","0.18","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H22 Cl N O5 -","- C30 H22 Cl N O5 -","- C120 H88 Cl4 N4 O20 -","4","1","","Li, Bingbing X.; Xie, Fuchun; Fan, Qiuhua; Barnhart, Kerry M.; Moore, Curtis E.; Rheingold, Arnold L.; Xiao, Xiangshu","Novel Type of Prodrug Activation through a Long-Range O,N-Acyl Transfer: A Case of Water-Soluble CREB Inhibitor.","ACS medicinal chemistry letters","2014","5","10","1104","1109","10.1021/ml500330n","","x-ray","1.54178","CuKα","","0.0354","0.0303","","","0.0754","0.0787","","","","","","1.036","","","","has coordinates","179665","2020-10-21","18:00:00",""
"4513655","7.2656","0.0008","15.5315","0.0016","12.533","0.0013","90","","93.44","0.002","90","","1411.7","0.3","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H17 Cl N2 O3 -","- C14 H17 Cl N2 O3 -","- C56 H68 Cl4 N8 O12 -","4","1","","Egorova, Ksenia S.; Seitkalieva, Marina M.; Posvyatenko, Alexandra V.; Khrustalev, Victor N.; Ananikov, Valentine P.","Cytotoxic Activity of Salicylic Acid-Containing Drug Models with Ionic and Covalent Binding.","ACS medicinal chemistry letters","2015","6","11","1099","1104","10.1021/acsmedchemlett.5b00258","","","0.71073","MoKα","","0.1072","0.0752","","","0.1579","0.1696","","","","","","1.006","","","","has coordinates","170776","2020-10-21","18:00:00",""
"4513658","7.2066","0.0003","9.6275","0.0003","9.8499","0.0003","84.696","0.002","74.028","0.002","81.042","0.002","648.12","0.04","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C15 H20 O3 -","- C15 H20 O3 -","- C30 H40 O6 -","2","1","","Handore, Kishor L.; Jadhav, Prakash D.; Hazra, Bibhabasu; Basu, Anirban; Reddy, D. Srinivasa","Total Syntheses and Biological Evaluation of (±)-Botryosphaeridione, (±)-Pleodendione, 4-epi-Periconianone B, and Analogues.","ACS medicinal chemistry letters","2015","6","11","1117","1121","10.1021/acsmedchemlett.5b00241","","","0.71073","MoKα","","0.0659","0.0513","","","0.1021","0.1081","","","","","","1.071","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4513874","14.4679","0.0011","15.6477","0.0011","23.5422","0.0018","90","","90","","90","","5329.7","0.7","120","2","120","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C46 H79 F6 N Na O13 P -","- C46 H79 F6 N Na O13 P -","- C184 H316 F24 N4 Na4 O52 P4 -","4","1","","Borgström, Björn; Huang, Xiaoli; Chygorin, Eduard; Oredsson, Stina; Strand, Daniel","Salinomycin Hydroxamic Acids: Synthesis, Structure, and Biological Activity of Polyether Ionophore Hybrids.","ACS medicinal chemistry letters","2016","7","6","635","640","10.1021/acsmedchemlett.6b00079","","","0.71073","MoKα","","0.3259","0.0552","","","0.0797","0.1095","","","","","","0.715","","","","has coordinates","184926","2020-10-21","18:00:00",""
"4513875","12.678","0.001","18.461","0.002","18.603","0.001","90","","101.706","0.007","90","","4263.4","0.6","105","2","105","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C43 H73 N O11 -","- C43 H73 N O11 -","- C172 H292 N4 O44 -","4","2","","Borgström, Björn; Huang, Xiaoli; Chygorin, Eduard; Oredsson, Stina; Strand, Daniel","Salinomycin Hydroxamic Acids: Synthesis, Structure, and Biological Activity of Polyether Ionophore Hybrids.","ACS medicinal chemistry letters","2016","7","6","635","640","10.1021/acsmedchemlett.6b00079","","","0.71073","MoKα","","0.1631","0.0638","","","0.0859","0.1029","","","","","","0.755","","","","has coordinates","190287","2020-10-21","18:00:00",""
"4513876","10.5145","0.0005","17.8712","0.0006","12.8433","0.0007","90","","114.07","0.007","90","","2203.5","0.2","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C43 H73 N O11 -","- C43 H73 N O11 -","- C86 H146 N2 O22 -","2","1","","Borgström, Björn; Huang, Xiaoli; Chygorin, Eduard; Oredsson, Stina; Strand, Daniel","Salinomycin Hydroxamic Acids: Synthesis, Structure, and Biological Activity of Polyether Ionophore Hybrids.","ACS medicinal chemistry letters","2016","7","6","635","640","10.1021/acsmedchemlett.6b00079","","","0.71073","MoKα","","0.1186","0.0659","","","0.087","0.1029","","","","","","1.049","","","","has coordinates","184926","2020-10-21","18:00:00",""
"4513947","8.7563","0.0006","18.1246","0.0015","18.7984","0.0016","90","","90","","90","","2983.4","0.4","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","compound29","compound29","","- C30 H38 Cl N3 O4 S2 -","- C30 H38 Cl N3 O4 S2 -","- C120 H152 Cl4 N12 O16 S8 -","4","1","","Purkey, Hans E.; Robarge, Kirk; Chen, Jinhua; Chen, Zhongguo; Corson, Laura B.; Ding, Charles Z.; DiPasquale, Antonio G.; Dragovich, Peter S.; Eigenbrot, Charles; Evangelista, Marie; Fauber, Benjamin P.; Gao, Zhenting; Ge, Hongxiu; Hitz, Anna; Ho, Qunh; Labadie, Sharada S.; Lai, Kwong Wah; Liu, Wenfeng; Liu, Yajing; Li, Chiho; Ma, Shuguang; Malek, Shiva; O'Brien, Thomas; Pang, Jodie; Peterson, David; Salphati, Laurent; Sideris, Steve; Ultsch, Mark; Wei, BinQing; Yen, Ivana; Yue, Qin; Zhang, Huihui; Zhou, Aihe","Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.","ACS medicinal chemistry letters","2016","7","10","896","901","10.1021/acsmedchemlett.6b00190","","","0.71073","MoKα","","0.0473","0.0411","","","0.0934","0.0965","","","","","","1.061","","","","has coordinates","204147","2020-10-21","18:00:00",""
"4514019","28.608","0.004","4.4122","0.0005","10.491","0.0011","90","","90","","90","","1324.2","0.3","93","2","93","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C17 H12 N4 O -","- C17 H12 N4 O -","- C68 H48 N16 O4 -","4","1","","Cisneros, José A; Robertson, Michael J.; Mercado, Brandon Q.; Jorgensen, William L.","Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules.","ACS medicinal chemistry letters","2017","8","1","124","127","10.1021/acsmedchemlett.6b00451","","","1.54184","CuKα","","0.1207","0.086","","","0.2092","0.2421","","","","","","1.043","","","","has coordinates","191234","2020-10-21","18:00:00",""
"4514240","17.9328","0.0003","6.97043","0.00015","20.1733","0.0003","90","","95.8396","0.0016","90","","2508.56","0.08","100","","100","","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C11 H10 Br2 F N S -","- C11 H10 Br2 F N S -","- C88 H80 Br16 F8 N8 S8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.061","0.0575","","","0.1562","0.1617","","","","","","1.061","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514241","9.35893","0.00017","14.2993","0.0003","17.3085","0.0004","90","","90","","90","","2316.33","0.08","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 Br2 F N O -","- C11 H10 Br2 F N O -","- C88 H80 Br16 F8 N8 O8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0531","0.05","","","0.1229","0.1244","","","","","","1.086","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514242","17.9398","0.0002","6.9704","0.00007","20.1721","0.0002","90","","95.826","0.0011","90","","2509.44","0.05","100","","100","","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C11 H10 Br2 F N S -","- C11 H10 Br2 F N S -","- C88 H80 Br16 F8 N8 S8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0372","0.035","","","0.0911","0.1016","","","","","","1.112","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514243","8.38414","0.00003","9.70644","0.00005","25.42071","0.0001","90","","90","","90","","2068.74","0.015","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H25 F N2 O3 S -","- C22 H25 F N2 O3 S -","- C88 H100 F4 N8 O12 S4 -","4","1","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0309","0.0306","","","0.0792","0.0794","","","","","","1.061","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514244","8.2516","0.00004","14.05983","0.00009","17.50889","0.0001","90","","90","","90","","2031.31","0.02","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H25 F N2 O3 S -","- C22 H25 F N2 O3 S -","- C88 H100 F4 N8 O12 S4 -","4","1","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0308","0.0299","","","0.0772","0.0781","","","","","","1.059","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514245","9.36317","0.00008","14.3078","0.00011","17.31825","0.00012","90","","90","","90","","2320.06","0.03","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 Br2 F N O -","- C11 H10 Br2 F N O -","- C88 H80 Br16 F8 N8 O8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.033","0.031","","","0.083","0.0851","","","","","","1.045","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4516813","12.6395","0.0004","32.5286","0.0011","12.7292","0.0004","90","","105.86","0.003","90","","5034.3","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H42 O3 Si -","- C22 H42 O3 Si -","- C176 H336 O24 Si8 -","8","4","","Elliott, Daniel C.; Beutler, John A.; Parker, Kathlyn A.","Importance of a 4-Alkyl Substituent for Activity in the Englerin Series.","ACS medicinal chemistry letters","2017","8","7","746","750","10.1021/acsmedchemlett.7b00161","","","0.71073","MoKα","","0.2123","0.0963","","","0.2634","0.3353","","","","","","1.005","","","","has coordinates","255262","2020-10-21","18:00:00",""
"4516814","11.346","0.003","7.3426","0.0014","13.759","0.003","90","","107.79","0.02","90","","1091.4","0.4","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C60 H108 O9 Si3 -","- C40 H70 O6 Si2 -","- C40 H70 O6 Si2 -","1","0.5","","Elliott, Daniel C.; Beutler, John A.; Parker, Kathlyn A.","Importance of a 4-Alkyl Substituent for Activity in the Englerin Series.","ACS medicinal chemistry letters","2017","8","7","746","750","10.1021/acsmedchemlett.7b00161","","","1.54178","CuKα","","0.1653","0.0998","","","0.292","0.3611","","","","","","1.081","","","","has coordinates","239563","2020-10-21","18:00:00",""
"4517463","9.984","0.0009","5.4028","0.0003","12.6101","0.001","90","","111.475","0.006","90","","632.99","0.09","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","ent-14","ent-14","","- C15 H16 N2 O2 -","- C15 H16 N2 O2 -","- C30 H32 N4 O4 -","2","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.049","0.0417","","","0.0984","0.1019","","","","","","1.036","","","","has coordinates","249127","2020-10-21","18:00:00",""
"4517464","9.6081","0.0004","5.9379","0.0002","13.0825","0.0005","90","","102.38","0.002","90","","729.03","0.05","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","ent-30","ent-30","","- C17 H16 N4 O -","- C17 H16 N4 O -","- C34 H32 N8 O2 -","2","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.0273","0.0261","","","0.0663","0.0674","","","","","","1.04","","","","has coordinates","249128","2020-10-21","18:00:00",""
"4517465","6.8163","0.0001","9.5313","0.0002","15.3468","0.0002","73.148","0.002","77.834","0.001","89.575","0.002","931.27","0.03","90","2","90","2","","","","","","","","5","P 1","P 1","1","8","8","","- C38 H55 Cl N4 O5 -","- C38 H55 Cl N4 O5 -","- C38 H55 Cl N4 O5 -","1","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54184","CuKα","","0.0429","0.042","","","0.1122","0.1136","","","","","","1.053","","","","has coordinates","249129","2020-10-21","18:00:00",""
"4517466","5.3519","0.0002","10.567","0.0004","26.7767","0.0011","90","","90","","90","","1514.32","0.1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","ent-22","ent-22","","- C19 H17 N3 O -","- C19 H17 N3 O -","- C76 H68 N12 O4 -","4","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.0424","0.0408","","","0.0951","0.0961","","","","","","1.079","","","","has coordinates","249130","2020-10-21","18:00:00",""
"4517467","13.777","0.006","5.073","0.002","15.86","0.006","90","","103.272","0.007","90","","1078.9","0.8","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","20","20","","- C27 H25 N3 O4 -","- C27 H25 N3 O4 -","- C54 H50 N6 O8 -","2","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.065","0.0394","","","0.0774","0.0875","","","","","","1.024","","","","has coordinates","249131","2020-10-21","18:00:00",""
"4517468","16.3071","0.0003","4.7352","0.0001","19.7305","0.0004","90","","97.866","0.001","90","","1509.2","0.05","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","7","7","","- C18 H22 N2 O -","- C18 H22 N2 O -","- C72 H88 N8 O4 -","4","2","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.0323","0.0299","","","0.0738","0.0753","","","","","","1.048","","","","has coordinates","249132","2020-10-21","18:00:00",""
"4517469","5.7224","0.0003","9.4414","0.0005","23.8273","0.0012","90","","90","","90","","1287.33","0.12","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","ent-13","ent-13","","- C15 H16 N2 O2 -","- C15 H16 N2 O2 -","- C60 H64 N8 O8 -","4","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.0306","0.0304","","","0.0778","0.078","","","","","","1.086","","","","has coordinates","249133","2020-10-21","18:00:00",""
"4517470","9.8446","0.0008","5.8701","0.0005","13.6268","0.0011","90","","101.772","0.006","90","","770.91","0.11","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","ent-21","ent-21","","- C20 H18 N2 O -","- C20 H18 N2 O -","- C40 H36 N4 O2 -","2","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.0373","0.0313","","","0.0656","0.069","","","","","","1.05","","","","has coordinates","249134","2020-10-21","18:00:00",""
"4517471","5.7576","0.0003","6.6825","0.0004","29.3671","0.0016","90","","90","","90","","1129.9","0.11","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","ent-12","ent-12","","- C14 H14 N2 O -","- C14 H14 N2 O -","- C56 H56 N8 O4 -","4","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54178","CuKα","","0.0339","0.0331","","","0.0821","0.0825","","","","","","1.05","","","","has coordinates","249135","2020-10-21","18:00:00",""
"4517472","10.7972","0.0005","4.7321","0.0001","13.9575","0.0006","90","","111.019","0.005","90","","665.69","0.05","90","2","90","2","","","","","","","","4","P 1 21 1","P 2yb","4","9","9","","- C16 H18 N2 O -","- C16 H18 N2 O -","- C32 H36 N4 O2 -","2","1","","Parr, Brendan T.; Pastor, Richard; Sellers, Benjamin D.; Pei, Zhonghua; Jaipuri, Firoz A.; Castanedo, Georgette M.; Gazzard, Lewis; Kumar, Sanjeev; Li, Xiaokai; Liu, Wen; Mendonca, Rohan; Pavana, Roheeth K.; Potturi, Hima; Shao, Cheng; Velvadapu, Venkata; Waldo, Jesse P.; Wu, Guosheng; Yuen, Po-wai; Zhang, Zuhui; Zhang, Yamin; Harris, Seth F.; Oh, Angela J.; DiPasquale, Antonio; Dement, Kevin; La, Hank; Goon, Leanne; Gustafson, Amy; VanderPorten, Erica C.; Mautino, Mario R.; Liu, Yichin","Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00004","","","1.54184","CuKα","","0.0289","0.0285","","","0.0773","0.0777","","","","","","1.061","","","","has coordinates","249136","2020-10-21","18:00:00",""
"4517653","7.4599","0.0001","21.2716","0.0002","31.6447","0.0003","90","","90","","90","","5021.51","0.1","90.15","","90.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H28 O4 Si -","- C14 H28 O4 Si -","- C168 H336 O48 Si12 -","12","3","","Yoshikawa, Yusuke; Ishibashi, Airi; Takehara, Tsunayoshi; Suzuki, Takeyuki; Murai, Kenichi; Kaneda, Yasufumi; Nimura, Keisuke; Arisawa, Mitsuhiro","Design and Synthesis of 1,2-Deoxy-pyranose Derivatives of Spliceostatin A toward Prostate Cancer Treatment","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00153","","x-ray","1.54184","CuKα","","0.0369","0.0346","","","0.0865","0.0876","","","","","","1.047","","","","has coordinates","251982","2020-10-21","18:00:00",""
"4517722","16.0596","0.0019","4.9375","0.0007","24.003","0.003","90","","104.836","0.012","90","","1839.8","0.4","150.01","0.1","150.01","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C22 H24 O6 -","- C22 H24 O6 -","- C88 H96 O24 -","4","1","","Farias, Kaio; da Costa, Roner F.; Meira, Assuero S.; Diniz-Filho, Jairo; Bezerra, Eveline M.; Freire, Valder N.; Guest, Prue; Nikahd, Maryam; Ma, Xinghua; Gardiner, Michael G.; Banwell, Martin G.; de Oliveira, Maria da C. F.; de Moraes, Manoel O.; do Ó Pessoa, Claudia","Antitumor Potential of the Isoflavonoids (+)- and (−)-2,3,9-Trimethoxypterocarpan: Mechanism-of-Action Studies","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00097","","x-ray","1.54184","CuKα","","0.1554","0.0762","","","0.1403","0.1877","","","","","","1.042","","","","has coordinates","252390","2020-10-21","18:00:00",""
"4517723","4.7672","0.0001","18.8707","0.0004","16.6201","0.0004","90","","93.099","0.002","90","","1492.96","0.06","150","0.1","150","0.1","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C18 H18 O5 -","- C18 H18 O5 -","- C72 H72 O20 -","4","2","","Farias, Kaio; da Costa, Roner F.; Meira, Assuero S.; Diniz-Filho, Jairo; Bezerra, Eveline M.; Freire, Valder N.; Guest, Prue; Nikahd, Maryam; Ma, Xinghua; Gardiner, Michael G.; Banwell, Martin G.; de Oliveira, Maria da C. F.; de Moraes, Manoel O.; do Ó Pessoa, Claudia","Antitumor Potential of the Isoflavonoids (+)- and (−)-2,3,9-Trimethoxypterocarpan: Mechanism-of-Action Studies","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00097","","x-ray","1.54184","CuKα","","0.0407","0.039","","","0.1038","0.1057","","","","","","1.038","","","","has coordinates","252391","2020-10-21","18:00:00",""
"4518257","9.1412","0.0002","9.1412","0.0002","18.5205","0.0006","90","","90","","90","","1547.6","0.07","98","2","98","2","","","","","","","","3","P 41","P 4w","76","","","","- C19 H26 O2 -","- C19 H26 O2 -","- C76 H104 O8 -","4","1","","Clanton, Nicholas A.; Hastings, Shayne D.; Foultz, Griffin B.; Contreras, Julie A.; Yee, Samantha S.; Arman, Hadi D.; Risinger, April L.; Frantz, Doug E.","Synthesis and Biological Evaluations of Electrophilic Steroids Inspired by the Taccalonolides","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00534","","x-ray","0.71073","MoKα","","0.0458","0.0446","","","0.0976","0.099","","","","","","1.068","","","","has coordinates","259207","2020-11-20","22:55:46",""
"4518258","9.18072","0.00012","9.24659","0.00012","26.9361","0.0003","90","","90","","90","","2286.62","0.05","100","0.1","100","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C26 H33 N O4 S -","- C26 H33 N O4 S -","- C104 H132 N4 O16 S4 -","4","1","","Clanton, Nicholas A.; Hastings, Shayne D.; Foultz, Griffin B.; Contreras, Julie A.; Yee, Samantha S.; Arman, Hadi D.; Risinger, April L.; Frantz, Doug E.","Synthesis and Biological Evaluations of Electrophilic Steroids Inspired by the Taccalonolides","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00534","","x-ray","1.54184","CuKα","","0.0346","0.0338","","","0.0839","0.0844","","","","","","1.026","","","","has coordinates","259208","2020-11-20","22:56:10",""
"4518259","7.6756","0.0002","20.7238","0.0005","9.8982","0.0003","90","","100.184","0.002","90","","1549.68","0.07","98","2","98","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C19 H26 O2 -","- C19 H26 O2 -","- C76 H104 O8 -","4","2","","Clanton, Nicholas A.; Hastings, Shayne D.; Foultz, Griffin B.; Contreras, Julie A.; Yee, Samantha S.; Arman, Hadi D.; Risinger, April L.; Frantz, Doug E.","Synthesis and Biological Evaluations of Electrophilic Steroids Inspired by the Taccalonolides","ACS Medicinal Chemistry Letters","2020","","","","","10.1021/acsmedchemlett.0c00534","","x-ray","0.71073","MoKα","","0.0464","0.0457","","","0.1024","0.1028","","","","","","1.064","","","","has coordinates,has disorder","259209","2020-11-20","22:56:31",""