# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-03T11:58:55+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 chemical biology') 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
"4500087","11.859","0.003","12.047","0.004","16.767","0.005","70.009","0.004","74.84","0.004","68.7","0.004","2071.4","1.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H28 Cl N O5 -","- C21 H28 Cl N O5 -","- C84 H112 Cl4 N4 O20 -","4","2","","Day, James E. H.; Sharp, Swee Y.; Rowlands, Martin G.; Aherne, Wynne; Hayes, Angela; Raynaud, Florence I.; Lewis, William; Roe, S. Mark; Prodromou, Chrisostomos; Pearl, Laurence H.; Workman, Paul; Moody, Christopher J.","Targeting the Hsp90 molecular chaperone with novel macrolactams. Synthesis, structural, binding, and cellular studies.","ACS chemical biology","2011","6","12","1339","1347","10.1021/cb200196e","","","0.71073","MoKα","","0.1475","0.1297","","","0.3166","0.3317","","","","","","1.127","","","","has coordinates","179531","2020-10-21","18:00:00",""
"4510217","24.304","0.003","13.1642","0.0019","14.231","0.002","90","","90","","90","","4553.3","1.1","100","2","100","2","","","","","","","","7","P c a 21","P 2c -2ac","29","","","","- C38 H45 Br Cl6 N O8 P -","- C38 H45 Br Cl6 N O8 P -","- C152 H180 Br4 Cl24 N4 O32 P4 -","4","1","","Pathak, Rakesh K.; Marrache, Sean; Harn, Donald A.; Dhar, Shanta","Mito-DCA: A Mitochondria Targeted Molecular Scaffold for Efficacious Delivery of Metabolic Modulator Dichloroacetate.","ACS chemical biology","2014","9","5","1178","1187","10.1021/cb400944y","","","0.71073","MoKα","","0.1251","0.0629","","","0.1289","0.1556","","","","","","1.002","","","","has coordinates,has disorder","179649","2020-10-21","18:00:00",""
"4512581","10.2863","0.0007","18.1078","0.0013","10.1523","0.0007","90","","94.602","0.004","90","","1884.9","0.2","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C21 H28 O6 -","- C21 H28 O6 -","- C84 H112 O24 -","4","1","","Martin, Mackenzie D.; Calcul, Laurent; Smith, Courtney; Jinwal, Umesh K.; Fontaine, Sarah N.; Darling, April; Seeley, Kent; Wojtas, Lukasz; Narayan, Malathi; Gestwicki, Jason E.; Smith, Garry R.; Reitz, Allen B.; Baker, Bill J.; Dickey, Chad A.","Synthesis, stereochemical analysis, and derivatization of myricanol provide new probes that promote autophagic tau clearance.","ACS chemical biology","2015","10","4","1099","1109","10.1021/cb501013w","","","1.54178","CuKα","","0.0571","0.0391","","","0.0877","0.0948","","","","","","1.034","","","","has coordinates","179672","2020-10-21","18:00:00",""
"4512582","49.7851","0.0012","49.7851","0.0012","6.7498","0.0002","90","","90","","120","","14488.4","0.7","100","2","100","2","","","","","","","","3","P 61","P 61","169","","","","- C98.91 H133.82 O24.1 -","- C98.912 H133.824 O24.098 -","- C593.472 H802.944 O144.588 -","6","1","","Martin, Mackenzie D.; Calcul, Laurent; Smith, Courtney; Jinwal, Umesh K.; Fontaine, Sarah N.; Darling, April; Seeley, Kent; Wojtas, Lukasz; Narayan, Malathi; Gestwicki, Jason E.; Smith, Garry R.; Reitz, Allen B.; Baker, Bill J.; Dickey, Chad A.","Synthesis, stereochemical analysis, and derivatization of myricanol provide new probes that promote autophagic tau clearance.","ACS chemical biology","2015","10","4","1099","1109","10.1021/cb501013w","","","1.54178","CuKα","","0.1303","0.0862","","","0.2079","0.2372","","","","","","1.038","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4512583","22.3255","0.001","22.3255","0.001","14.2555","0.0007","90","","90","","90","","7105.3","0.6","100","2","99.99","","","","","","","","","3","I 41/a","-I 4ad","88","","","","- C21 H26 O5 -","- C21 H26 O5 -","- C336 H416 O80 -","16","","","Martin, Mackenzie D.; Calcul, Laurent; Smith, Courtney; Jinwal, Umesh K.; Fontaine, Sarah N.; Darling, April; Seeley, Kent; Wojtas, Lukasz; Narayan, Malathi; Gestwicki, Jason E.; Smith, Garry R.; Reitz, Allen B.; Baker, Bill J.; Dickey, Chad A.","Synthesis, stereochemical analysis, and derivatization of myricanol provide new probes that promote autophagic tau clearance.","ACS chemical biology","2015","10","4","1099","1109","10.1021/cb501013w","","","1.54178","CuKα","","0.0529","0.0445","","","0.1166","0.1231","","","","","","1.027","","","","has coordinates","179672","2020-10-21","18:00:00",""
"4513734","8.5482","0.0017","11.007","0.002","12.743","0.003","73.48","0.03","82.03","0.03","83.95","0.03","1135.6","0.4","","","","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H21 N2 O9 P S -","- C20 H21 N2 O9 P S -","- C40 H42 N4 O18 P2 S2 -","2","1","","Wang, Xiaoyan; Feng, Mengli; Xiao, Lu; Tong, Aijun; Xiang, Yu","Postsynthetic Modification of DNA Phosphodiester Backbone for Photocaged DNAzyme.","ACS chemical biology","2016","11","2","444","451","10.1021/acschembio.5b00867","","","0.71073","MoKα","","0.0954","0.0724","","","","0.1855","","","","","","1.1656","","","","has coordinates","177377","2020-10-21","18:00:00",""
"4513800","12.8402","0.0008","5.0878","0.0003","29.1529","0.0017","90","","100.425","0.001","90","","1873.07","0.19","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H21 N3 O4 -","- C22 H21 N3 O4 -","- C88 H84 N12 O16 -","4","1","","Morgen, Michael; Jöst, Christian; Malz, Mona; Janowski, Robert; Niessing, Dierk; Klein, Christian D.; Gunkel, Nikolas; Miller, Aubry K.","Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity.","ACS chemical biology","2016","11","4","1001","1011","10.1021/acschembio.5b00755","","","0.71073","MoKα","","0.0564","0.0456","","","0.1337","0.1517","","","","","","1.094","","","","has coordinates","182488","2020-10-21","18:00:00",""
"4513828","6.5242","0.0007","18.975","0.002","29.829","0.003","90","","90","","90","","3692.7","0.7","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C37 H63 N O5 S2 -","- C37 H63 N O5 S2 -","- C148 H252 N4 O20 S8 -","4","1","","Abrams, Rachel P.; Carroll, William L.; Woerpel, K. A.","Five-Membered Ring Peroxide Selectively Initiates Ferroptosis in Cancer Cells.","ACS chemical biology","2016","11","5","1305","1312","10.1021/acschembio.5b00900","","","0.71073","MoKα","","0.0792","0.0503","","","0.1008","0.1117","","","","","","1.036","","","","has coordinates","183551","2020-10-21","18:00:00",""
"4513989","6.8412","0.0004","9.1081","0.0006","15.4906","0.0009","94.527","0.002","101.197","0.002","110.28","0.002","876.87","0.09","123","2","123","2","","","","","","","","4","P -1","-P 1","2","16045a","","","- C19 H19 Br O5 -","- C19 H19 Br O5 -","- C38 H38 Br2 O10 -","2","1","","Widen, John C.; Kempema, Aaron M.; Villalta, Peter W.; Harki, Daniel A.","Targeting NF-κB p65 with a Helenalin Inspired Bis-electrophile.","ACS chemical biology","2017","12","1","102","113","10.1021/acschembio.6b00751","","","1.54178","CuKα","","0.0284","0.0277","","","0.073","0.0736","","","","","","1.113","","","","has coordinates,has disorder","193396","2020-10-21","18:00:00",""
"4514088","9.5075","0.0004","10.8348","0.0005","16.6081","0.0007","106.325","0.0005","95.4554","0.0005","92.1864","0.0005","1630.65","0.12","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C33 H28 Au F6 N3 P2 S -","- C33 H28 Au F6 N3 P2 S -","- C66 H56 Au2 F12 N6 P4 S2 -","2","1","","Pérez, Sergio A; de Haro, Concepción; Vicente, Consuelo; Donaire, Antonio; Zamora, Ana; Zajac, Juraj; Kostrhunova, Hana; Brabec, Viktor; Bautista, Delia; Ruiz, José","New Acridine Thiourea Gold(I) Anticancer Agents: Targeting the Nucleus and Inhibiting Vasculogenic Mimicry.","ACS chemical biology","2017","12","6","1524","1537","10.1021/acschembio.7b00090","","","0.71073","MoKα","","0.0252","0.0207","","","0.0453","0.0466","","","","","","1.046","","","","has coordinates","255805","2020-10-21","18:00:00",""
"4514277","12.974","0.003","41.124","0.008","16.447","0.003","90","","98.2","0.03","90","","8685","3","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C64 H137 N11 O33 -","- C64 H111 N11 O33 -","- C256 H444 N44 O132 -","4","2","","Götze, Sebastian; Herbst-Irmer, Regine; Klapper, Martin; Görls, Helmar; Schneider, Kilian R. A.; Barnett, Robert; Burks, Thomas; Neu, Ursula; Stallforth, Pierre","Structure, Biosynthesis, and Biological Activity of the Cyclic Lipopeptide Anikasin.","ACS chemical biology","2017","12","10","2498","2502","10.1021/acschembio.7b00589","","","0.89429","","","0.1193","0.0921","","","0.2511","0.2766","","","","","","1.034","","","","has coordinates,has disorder","202573","2020-10-21","18:00:00",""
"4514610","6.072","","13.299","","16.147","","73.2","","82.66","","78.95","","1221.46","","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H29 N O8 -","- C25 H29 N O8 -","- C50 H58 N2 O16 -","2","1","","Gerlach, Erica M.; Korkmaz, Melissa A.; Pavlinov, Ivan; Gao, Qiwen; Aldrich, Leslie N.","Systematic Diversity-Oriented Synthesis of Reduced Flavones from γ-Pyrones to Probe Biological Performance Diversity.","ACS chemical biology","2019","14","7","1536","1545","10.1021/acschembio.9b00294","","","0.71073","MoKα","","0.1885","0.1087","","","0.2489","0.2746","","","","","","1.558","","","","has coordinates,has disorder","219795","2020-10-21","18:00:00",""
"4515456","12.4957","0.0018","12.624","0.0017","14.069","0.002","77.346","0.007","86.013","0.008","76.532","0.007","2105.5","0.5","150","1","150","1","","","","","","","","6","P -1","-P 1","2","rl021","","","- C50 H42 F2 N6 O4 Zn -","- C50 H42 F2 N6 O4 Zn -","- C100 H84 F4 N12 O8 Zn2 -","2","1","","Vaden, Rachel M.; Guillen, Katrin P.; Salvant, Justin M.; Santiago, Celine B.; Gibbons, Joseph B.; Pathi, Satya S.; Arunachalam, Sasi; Sigman, Matthew S.; Looper, Ryan E.; Welm, Bryan E.","A Cancer-Selective Zinc Ionophore Inspired by the Natural Product Naamidine A.","ACS chemical biology","2019","14","1","106","117","10.1021/acschembio.8b00977","","","0.71073","MoKα","","0.0546","0.0375","","","0.0941","0.0992","","","","","","1.084","","","","has coordinates,has disorder","225610","2020-10-21","18:00:00",""
"4517245","8.8287","0.0001","11.0571","0.0001","13.3265","0.0001","90","","102.649","0.001","90","","1269.36","0.02","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H41 N O5 -","- C28 H41 N O5 -","- C56 H82 N2 O10 -","2","1","","Li, Hang; Wei, Haochen; Hu, Jinyu; Lacey, Ernest; Sobolev, Alexandre N.; Stubbs, Keith A.; Solomon, Peter S.; Chooi, Yit-Heng","Genomics-driven Discovery of Phytotoxic Cytochalasans involved in the Virulence of the Wheat Pathogen Parastagonospora nodorum.","ACS chemical biology","2019","","","","","10.1021/acschembio.9b00791","","","1.54178","CuKα","","0.0381","0.0378","","","0.099","0.0994","","","","","","1.004","","","","has coordinates","245453","2020-10-21","18:00:00",""