# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T10:42:38+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 = 54 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
"1501660","11.2339","0.0002","11.6808","0.0003","16.4783","0.0005","90","","90","","90","","2162.3","0.09","295","","295","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H26 N2 O2 -","- C26 H26 N2 O2 -","- C104 H104 N8 O8 -","4","1","","Trapella, Claudio; Pela, Michela; Del Zoppo, Luisa; Calo, Girolamo; Camarda, Valeria; Ruzza, Chiara; Cavazzini, Alberto; Costa, Valentina; Bertolasi, Valerio; Reinscheid, Rainer K.; Salvadori, Severo; Guerrini, Remo","Synthesis and separation of the enantiomers of the neuropeptide S receptor antagonist (9R/S)-3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide (SHA 68).","Journal of medicinal chemistry","2011","54","8","2738","2744","10.1021/jm200138r","","","0.71073","MoKα","","0.0527","0.0365","","","0.0813","0.0904","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501661","8.6598","0.0004","21.3183","0.001","23.6397","0.001","90","","90","","90","","4364.2","0.3","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C46 H36 Br4 N2 O7 -","- C46 H36 Br4 N2 O7 -","- C184 H144 Br16 N8 O28 -","4","1","","Magedov, Igor V.; Frolova, Liliya; Manpadi, Madhuri; Bhoga, Uma devi; Tang, Hong; Evdokimov, Nikolai M.; George, Olivia; Georgiou, Kathy Hadje; Renner, Steffen; Getlik, Matthäus; Kinnibrugh, Tiffany L.; Fernandes, Manuel A.; Van slambrouck, Severine; Steelant, Wim F. A.; Shuster, Charles B.; Rogelj, Snezna; van Otterlo, Willem A. L.; Kornienko, Alexander","Anticancer properties of an important drug lead podophyllotoxin can be efficiently mimicked by diverse heterocyclic scaffolds accessible via one-step synthesis.","Journal of medicinal chemistry","2011","54","12","4234","4246","10.1021/jm200410r","","","0.71073","MoKα","","0.0767","0.0467","","","0.1127","0.1245","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501662","13.6739","0.0008","17.3161","0.0011","14.9225","0.0009","90","","98.051","0.001","90","","3498.5","0.4","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","15","","","- C18 H18 N4 O4 S -","- C18 H18 N4 O4 S -","- C144 H144 N32 O32 S8 -","8","2","","Hall, Matthew D.; Brimacombe, Kyle R.; Varonka, Matthew S.; Pluchino, Kristen M.; Monda, Julie K.; Li, Jiayang; Walsh, Martin J.; Boxer, Matthew B.; Warren, Timothy H.; Fales, Henry M.; Gottesman, Michael M.","Synthesis and structure-activity evaluation of isatin-β-thiosemicarbazones with improved selective activity toward multidrug-resistant cells expressing P-glycoprotein.","Journal of medicinal chemistry","2011","54","16","5878","5889","10.1021/jm2006047","","","0.71073","MoKα","","0.0802","0.0449","","","0.0955","0.1052","","","","","","1.041","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501663","16.7856","0.0009","5.4114","0.0003","16.1237","0.0008","90","","100.73","0.001","90","","1438.97","0.13","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","6","","","- C16 H14 N4 O S -","- C16 H14 N4 O S -","- C64 H56 N16 O4 S4 -","4","1","","Hall, Matthew D.; Brimacombe, Kyle R.; Varonka, Matthew S.; Pluchino, Kristen M.; Monda, Julie K.; Li, Jiayang; Walsh, Martin J.; Boxer, Matthew B.; Warren, Timothy H.; Fales, Henry M.; Gottesman, Michael M.","Synthesis and structure-activity evaluation of isatin-β-thiosemicarbazones with improved selective activity toward multidrug-resistant cells expressing P-glycoprotein.","Journal of medicinal chemistry","2011","54","16","5878","5889","10.1021/jm2006047","","","0.71073","MoKα","","0.0403","0.0332","","","0.0818","0.0854","","","","","","1.074","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501664","6.5913","0.0008","15.0012","0.0018","20.319","0.003","90","","90","","90","","2009.1","0.5","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C17 H24 Br N O4 Si -","- C17 H24 Br N O4 Si -","- C68 H96 Br4 N4 O16 Si4 -","4","1","","Xin, Qisheng; Fan, Houxing; Guo, Bin; He, Huili; Gao, Suo; Wang, Hui; Huang, Yanqin; Yang, Yushe","Design, synthesis, and structure-activity relationship studies of highly potent novel benzoxazinyl-oxazolidinone antibacterial agents.","Journal of medicinal chemistry","2011","54","21","7493","7502","10.1021/jm200614t","","","0.71073","MoKα","","0.0636","0.0413","","","0.0824","0.0867","","","","","","0.825","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501665","8.1141","0.0006","10.4273","0.0008","22.6565","0.0017","90","","108.576","0.001","90","","1817.1","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H17 Cl2 F N4 O -","- C18 H17 Cl2 F N4 O -","- C72 H68 Cl8 F4 N16 O4 -","4","1","","Yu, Wenquan; Goddard, Cally; Clearfield, Elizabeth; Mills, Courtney; Xiao, Tong; Guo, Haitao; Morrey, John D.; Motter, Neil E.; Zhao, Kang; Block, Timothy M.; Cuconati, Andrea; Xu, Xiaodong","Design, synthesis, and biological evaluation of triazolo-pyrimidine derivatives as novel inhibitors of hepatitis B virus surface antigen (HBsAg) secretion.","Journal of medicinal chemistry","2011","54","16","5660","5670","10.1021/jm200696v","","","0.71073","MoKα","","0.0576","0.0492","","","0.1046","0.1084","","","","","","1.156","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501666","8.1766","0.0004","10.4313","0.0004","23.7612","0.001","90","","90","","90","","2026.65","0.15","150","0.2","150","0.2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C21 H30 F3 N O3 -","- C21 H30 F3 N O3 -","- C84 H120 F12 N4 O12 -","4","1","","Woods, James R.; Mo, Huaping; Bieberich, Andrew A.; Alavanja, Tanja; Colby, David A.","Fluorinated amino-derivatives of the sesquiterpene lactone, parthenolide, as (19)f NMR probes in deuterium-free environments.","Journal of medicinal chemistry","2011","54","22","7934","7941","10.1021/jm201114t","","","1.54184","CU-Kα","","0.041","0.039","","","0.096","0.098","","","","","","1.065","","","","has coordinates","288505","2023-12-22","15:11:59",""
"1501667","9.0566","0.0011","12.7489","0.0016","12.9111","0.0016","110.172","0.003","103.14","0.003","105.713","0.003","1259.3","0.3","223.1","","223","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H21 Cl N4 O6 -","- C24 H21 Cl N4 O6 -","- C48 H42 Cl2 N8 O12 -","2","1","","Bollini, Mariela; Domaoal, Robert A.; Thakur, Vinay V.; Gallardo-Macias, Ricardo; Spasov, Krasimir A.; Anderson, Karen S.; Jorgensen, William L.","Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.","Journal of medicinal chemistry","2011","54","24","8582","8591","10.1021/jm201134m","","","0.71075","MoKα","","","0.0794","","","","0.2198","","","","","","1.028","","","","has coordinates","176435","2020-10-21","18:00:00",""