# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-02-18T20:16:22+01:00
# 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 'Journal of medicinal chemistry') AND volume = 57 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
"1513802","28.087","0.0013","11.9998","0.0006","10.9846","0.0006","90","","90.761","0.002","90","","3701.9","0.3","293","2","293","2","","","","","","","","6","C 1 2 1","C 2y","5","BMS-791325","(4bS,5aR)-12-cyclohexyl-N-(N,N-dimethylsulfamoyl)-3-methoxy-5a-((1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl) -4b,5,5a,6-tetrahydrobenzo[3,4]cyclopropa[5,6]azepino[1,2-a]indole-9-carboxamide","","- C36 H46 Cl N5 O6 S -","- C36 H46 Cl N5 O6 S -","- C144 H184 Cl4 N20 O24 S4 -","4","1","","Gentles, Robert G.; Ding, Min; Bender, John A.; Bergstrom, Carl P.; Grant-Young, Katharine; Hewawasam, Piyasena; Hudyma, Thomas; Martin, Scott; Nickel, Andrew; Regueiro-Ren, Alicia; Tu, Yong; Yang, Zhong; Yeung, Kap-Sun; Zheng, Xiaofan; Chao, Sam; Sun, Jung-Hui; Beno, Brett R.; Camac, Daniel M.; Chang, Chong-Hwan; Gao, Mian; Morin, Paul E.; Sheriff, Steven; Tredup, Jeff; Wan, John; Witmer, Mark R.; Xie, Dianlin; Hanumegowda, Umesh; Knipe, Jay; Mosure, Kathy; Santone, Kenneth S.; Parker, Dawn D.; Zhuo, Xiaoliang; Lemm, Julie; Liu, Mengping; Pelosi, Lenore; Rigat, Karen; Voss, Stacey; Wang, Yi; Wang, Ying-Kai; Colonno, Richard J.; Gao, Min; Roberts, Susan B.; Gao, Qi; Ng, Alicia; Meanwell, Nicholas A.; Kadow, John F.","Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.","Journal of medicinal chemistry","2014","57","5","1855","1879","10.1021/jm4016894","","","0.71073","MoKα","","0.1184","0.0709","","","0.1723","0.2065","","","","","","1.11","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514350","19.716","0.005","23.201","0.006","4.2513","0.001","90","","90","","90","","1944.7","0.8","163","2","163","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C21 H18 Br2 F N3 O -","- C21 H18 Br2 F N3 O -","- C84 H72 Br8 F4 N12 O4 -","4","1","","Naidoo, Jacinth; De Jesus-Cortes, Hector; Huntington, Paula; Estill, Sandi; Morlock, Lorraine K.; Starwalt, Ruth; Mangano, Thomas J.; Williams, Noelle S.; Pieper, Andrew A.; Ready, Joseph M.","Discovery of a Neuroprotective Chemical, (S)-N-(3-(3,6-Dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-6-methoxypyridin-2-amine [(-)-P7C3-S243], with Improved Druglike Properties.","Journal of medicinal chemistry","2014","57","9","3746","3754","10.1021/jm401919s","","","0.71075","MoKα","","0.0542","0.0435","","","0.0931","0.098","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516882","7.8201","0.0006","15.7081","0.0011","21.1791","0.0015","90","","90","","90","","2601.6","0.3","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H13 I O2 -","- C14 H13 I O2 -","- C112 H104 I8 O16 -","8","1","","Yang, Yanping; Cui, Mengchao; Zhang, Xiaoyang; Dai, Jiapei; Zhang, Zhiyong; Lin, Chunping; Guo, Yuzhi; Liu, Boli","Radioiodinated Benzyloxybenzene Derivatives: A Class of Flexible Ligands Target to β-Amyloid Plaques in Alzheimer's Brains.","Journal of medicinal chemistry","2014","57","14","6030","6042","10.1021/jm5004396","","","0.71073","MoKα","","0.02","0.0171","","","0.0396","0.0408","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516883","6.1079","0.0012","7.2239","0.0014","28.327","0.005","90","","90","","90","","1249.9","0.4","150","2","150","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C14 H13 I O2 -","- C14 H13 I O2 -","- C56 H52 I4 O8 -","4","1","","Yang, Yanping; Cui, Mengchao; Zhang, Xiaoyang; Dai, Jiapei; Zhang, Zhiyong; Lin, Chunping; Guo, Yuzhi; Liu, Boli","Radioiodinated Benzyloxybenzene Derivatives: A Class of Flexible Ligands Target to β-Amyloid Plaques in Alzheimer's Brains.","Journal of medicinal chemistry","2014","57","14","6030","6042","10.1021/jm5004396","","","0.71073","MoKα","","0.0309","0.0252","","","0.047","0.0494","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517164","9.887","0.002","18.473","0.004","14.002","0.003","90","","104.589","0.003","90","","2474.9","0.9","100","2","100","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C23 H25 Cl F6 N3 O P Ru -","- C23 H25 Cl F6 N3 O P Ru -","- C92 H100 Cl4 F24 N12 O4 P4 Ru4 -","4","1","","Chow, Mun Juinn; Licona, Cynthia; Yuan Qiang Wong, Daniel; Pastorin, Giorgia; Gaiddon, Christian; Ang, Wee Han","Discovery and Investigation of Anticancer Ruthenium-Arene Schiff-Base Complexes via Water-Promoted Combinatorial Three-Component Assembly.","Journal of medicinal chemistry","2014","57","14","6043","6059","10.1021/jm500455p","","","0.71073","MoKα","","0.0823","0.0525","","","0.1214","0.1308","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517245","8.9059","0.0005","11.2218","0.0006","22.076","0.0011","90","","90","","90","","2206.3","0.2","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(OC-6-22)-((1R,2R)-diaminocyclohexane)bis(oxalato)platinum(IV)","","- C16 H28 N4 O10 Pt -","- C16 H28 N4 O10 Pt -","- C64 H112 N16 O40 Pt4 -","4","1","","Varbanov, Hristo P.; Göschl, Simone; Heffeter, Petra; Theiner, Sarah; Roller, Alexander; Jensen, Frank; Jakupec, Michael A.; Berger, Walter; Galanski, Markus; Keppler, Bernhard K.","A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs.","Journal of medicinal chemistry","2014","57","15","6751","6764","10.1021/jm500791c","","","0.71073","MoKα","","0.0552","0.0472","","","0.1056","0.1087","","","","","","1.098","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517246","13.8623","0.0004","8.618","0.0002","18.7397","0.0005","90","","97.841","0.001","90","","2217.81","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(OC-6-22)-ethane-1,2-diamine(3-methylmalonato)platinum(IV)","","- C16 H31 N3 O11 Pt -","- C16 H29 N3 O11 Pt -","- C64 H116 N12 O44 Pt4 -","4","1","","Varbanov, Hristo P.; Göschl, Simone; Heffeter, Petra; Theiner, Sarah; Roller, Alexander; Jensen, Frank; Jakupec, Michael A.; Berger, Walter; Galanski, Markus; Keppler, Bernhard K.","A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs.","Journal of medicinal chemistry","2014","57","15","6751","6764","10.1021/jm500791c","","","0.71073","MoKα","","0.0326","0.0258","","","0.0619","0.0645","","","","","","1.069","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517409","11.012","0.002","11.015","0.002","12.183","0.002","90","","90","","90","","1477.8","0.5","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H23 N O3 -","- C15 H23 N O3 -","- C60 H92 N4 O12 -","4","1","","Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue","Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.","Journal of medicinal chemistry","2014","57","16","7098","7112","10.1021/jm5009456","","","0.71073","MoKα","","0.0541","0.0424","","","0.0801","0.0856","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517410","6.1945","0.0019","10.289","0.002","21.907","0.005","90","","90","","90","","1396.2","0.6","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C15 H20 O3 -","- C15 H20 O3 -","- C60 H80 O12 -","4","1","","Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue","Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.","Journal of medicinal chemistry","2014","57","16","7098","7112","10.1021/jm5009456","","","1.54187","CuKα","","0.0658","0.0618","","","0.1276","0.1322","","","","","","1.007","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517447","43.6636","0.001","43.3688","0.0007","9.2311","0.0002","90","","90","","90","","17480.4","0.6","182","2","182","2","","","","","","","","7","F d d 2","F 2 -2d","43","","","","- C46 H32 F12 N6 O2 P2 Ru -","- C46 H32 F12 N6 O2 P2 Ru -","- C736 H512 F192 N96 O32 P32 Ru16 -","16","1","","Frei, Angelo; Rubbiani, Riccardo; Tubafard, Solmaz; Blacque, Olivier; Anstaett, Philipp; Felgenträger, Ariane; Maisch, Tim; Spiccia, Leone; Gasser, Gilles","Synthesis, Characterization, and Biological Evaluation of New Ru(II) Polypyridyl Photosensitizers for Photodynamic Therapy.","Journal of medicinal chemistry","2014","57","17","7280","7292","10.1021/jm500566f","","","1.5418","CuKα","","0.0802","0.0782","","","0.2093","0.211","","","","","","1.125","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518125","9.9016","0.0002","10.9184","0.0002","19.2975","0.0004","90","","102.826","0.001","90","","2034.19","0.07","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C21 H25 F N6 O3 -","- C21 H25 F N6 O3 -","- C84 H100 F4 N24 O12 -","4","2","","Grillot, Anne-Laure; Le Tiran, Arnaud; Shannon, Dean; Krueger, Elaine; Liao, Yusheng; O'Dowd, Hardwin; Tang, Qing; Ronkin, Steve; Wang, Tiansheng; Waal, Nathan; Li, Pan; Lauffer, David; Sizensky, Emmanuelle; Tanoury, Jerry; Perola, Emanuele; Grossman, Trudy H.; Doyle, Tim; Hanzelka, Brian; Jones, Steven; Dixit, Vaishali; Ewing, Nigel; Liao, Shengkai; Boucher, Brian; Jacobs, Marc; Bennani, Youssef; Charifson, Paul S.","Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability.","Journal of medicinal chemistry","2014","57","21","8792","8816","10.1021/jm500563g","","","1.54178","CuKα","","0.0371","0.0338","","","0.0851","0.0871","","","","","","1.021","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518235","17.9092","0.0013","6.1043","0.0005","17.9815","0.0013","90","","102.833","0.002","90","","1916.7","0.3","120","2","120","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C15 H33 N O5 S -","- C15 H33 N O5 S -","- C60 H132 N4 O20 S4 -","4","1","","Maolanon, Alex R.; Villadsen, Jesper S.; Christensen, Niels J.; Hoeck, Casper; Friis, Tina; Harris, Pernille; Gotfredsen, Charlotte H.; Fristrup, Peter; Olsen, Christian A.","Methyl effect in azumamides provides insight into histone deacetylase inhibition by macrocycles.","Journal of medicinal chemistry","2014","57","22","9644","9657","10.1021/jm501399d","","","0.71073","MoKα","","0.0784","0.0479","","","0.076","0.1118","","","","","","1.186","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518236","6.0994","0.0017","22.475","0.006","11.962","0.004","90","","91.895","0.005","90","","1638.9","0.8","120","2","120","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C13 H27 N O4 S -","- C13 H27 N O4 S -","- C52 H108 N4 O16 S4 -","4","2","","Maolanon, Alex R.; Villadsen, Jesper S.; Christensen, Niels J.; Hoeck, Casper; Friis, Tina; Harris, Pernille; Gotfredsen, Charlotte H.; Fristrup, Peter; Olsen, Christian A.","Methyl effect in azumamides provides insight into histone deacetylase inhibition by macrocycles.","Journal of medicinal chemistry","2014","57","22","9644","9657","10.1021/jm501399d","","","0.71073","MoKα","","0.167","0.0828","","","0.1511","0.189","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518373","37.882","0.0015","10.817","0.0005","17.854","0.0004","90","","108.766","0.002","90","","6927.1","0.5","293","2","293","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C34 H33 Cl F6 N2 O P2 Ru -","- C34 H33 Cl F6 N2 O P2 Ru -","- C272 H264 Cl8 F48 N16 O8 P16 Ru8 -","8","1","","Frik, Malgorzata; Martínez, Alberto; Elie, Benelita T.; Gonzalo, Oscar; Ramírez de Mingo, Daniel; Sanaú, Mercedes; Sánchez-Delgado, Roberto; Sadhukha, Tanmoy; Prabha, Swayam; Ramos, Joe W.; Marzo, Isabel; Contel, María","In vitro and in vivo evaluation of water-soluble iminophosphorane ruthenium(II) compounds. A potential chemotherapeutic agent for triple negative breast cancer.","Journal of medicinal chemistry","2014","57","23","9995","10012","10.1021/jm5012337","","","0.71073","MoKα","","0.1038","0.0545","","","0.1194","0.1467","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""