# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-26T20:21:27+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 = 53 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
"1502658","11.1695","0.0008","11.2252","0.0008","20.0044","0.0014","90","","90","","90","","2508.1","0.3","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C27 H23 Cl3 N4 O2 -","- C27 H23 Cl3 N4 O2 -","- C108 H92 Cl12 N16 O8 -","4","1","","Yan, Lin; Huo, Pei; Debenham, John S.; Madsen-Duggan, Christina B; Lao, Julie; Chen, Richard Z.; Xiao, Jing Chen; Shen, Chun-Pyn; Stribling, D. Sloan; Shearman, Lauren P.; Strack, Alison M.; Tsou, Nancy; Ball, Richard G.; Wang, Junying; Tong, Xinchun; Bateman, Thomas J.; Reddy, Vijay B. G.; Fong, Tung M.; Hale, Jeffrey J.","Discovery of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (MK-5596) as a novel cannabinoid-1 receptor (CB1R) inverse agonist for the treatment of obesity.","Journal of medicinal chemistry","2010","53","10","4028","4037","10.1021/jm100023j","","","0.71073","MoKα","","","0.043","","","0.09","0.096","","","","","","1.174","","","","has coordinates,has disorder","301775","2025-08-18","14:01:17",""
"1502659","8.187","0.004","10.274","0.005","11.169","0.005","116.031","0.011","92.445","0.01","108.955","0.01","779.2","0.7","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N,5-Dimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin-2-amine","","- C17 H18 N4 O2 S -","- C17 H18 N4 O2 S -","- C34 H36 N8 O4 S2 -","2","1","","Ivachtchenko, Alexandre V.; Dmitriev, Dmitri E.; Golovina, Elena S.; Kadieva, Madina G.; Koryakova, Angela G.; Kysil, Volodymyr M.; Mitkin, Oleg D.; Okun, Ilya M.; Tkachenko, Sergey E.; Vorobiev, Anton A.","(3-Phenylsulfonylcycloalkano[e and d]pyrazolo[1,5-a]pyrimidin-2-yl)amines: potent and selective antagonists of the serotonin 5-HT6 receptor.","Journal of medicinal chemistry","2010","53","14","5186","5196","10.1021/jm100350r","","","0.71073","MoKα","","0.1205","0.049","","","0.0821","0.0915","","","","","","1","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502660","8.7051","0.0005","16.7415","0.001","11.6695","0.0006","90","","98.996","0.005","90","","1679.75","0.17","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N,N,5-Trimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin-amine","","- C18 H20 N4 O2 S -","- C18 H20 N4 O2 S -","- C72 H80 N16 O8 S4 -","4","1","","Ivachtchenko, Alexandre V.; Dmitriev, Dmitri E.; Golovina, Elena S.; Kadieva, Madina G.; Koryakova, Angela G.; Kysil, Volodymyr M.; Mitkin, Oleg D.; Okun, Ilya M.; Tkachenko, Sergey E.; Vorobiev, Anton A.","(3-Phenylsulfonylcycloalkano[e and d]pyrazolo[1,5-a]pyrimidin-2-yl)amines: potent and selective antagonists of the serotonin 5-HT6 receptor.","Journal of medicinal chemistry","2010","53","14","5186","5196","10.1021/jm100350r","","","1.54178","CuKα","","0.0576","0.0456","","","0.1216","0.1293","","","","","","1.048","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502661","13.8735","0.0016","14.2569","0.0016","15.0005","0.0017","106.463","0.002","99.654","0.002","113.031","0.002","2484.7","0.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C48 H50 N16 Ni O11 -","- C48 H42 N16 Ni O11 -","- C96 H84 N32 Ni2 O22 -","2","1","","Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.","In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.","Journal of medicinal chemistry","2010","53","19","6964","6972","10.1021/jm100581z","","","0.71073","MoKα","","0.0594","0.0497","","","0.1467","0.1529","","","","","","0.962","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502662","8.738","0.002","12.35","0.003","16.754","0.004","73.779","0.006","75.733","0.005","69.31","0.004","1601.9","0.7","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H28 N14 Ni O4 -","- C32 H28 N14 Ni O4 -","- C64 H56 N28 Ni2 O8 -","2","1","","Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.","In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.","Journal of medicinal chemistry","2010","53","19","6964","6972","10.1021/jm100581z","","","0.71073","MoKα","","0.1599","0.0587","","","0.0946","0.1187","","","","","","0.707","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502663","13.226","0.003","15.714","0.003","16.609","0.003","90","","90.107","0.004","90","","3451.9","1.2","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H28 N14 Ni O4 -","- C36 H28 N14 Ni O4 -","- C144 H112 N56 Ni4 O16 -","4","0.5","","Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.","In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.","Journal of medicinal chemistry","2010","53","19","6964","6972","10.1021/jm100581z","","","0.71073","MoKα","","0.0877","0.0435","","","0.0911","0.1","","","","","","0.877","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502664","8.0364","0.0013","10.4906","0.0017","21.799","0.004","76.573","0.003","86.307","0.003","88.816","0.003","1783.8","0.5","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H52 Gd N5 O10 S -","- C25 H52 Gd N5 O10 S -","- C50 H104 Gd2 N10 O20 S2 -","2","1","","Raghunand, Natarajan; Guntle, Gerald P.; Gokhale, Vijay; Nichol, Gary S.; Mash, Eugene A.; Jagadish, Bhumasamudram","Design, synthesis, and evaluation of 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid derived, redox-sensitive contrast agents for magnetic resonance imaging.","Journal of medicinal chemistry","2010","53","18","6747","6757","10.1021/jm100592u","","","0.71073","MoKα","","0.0331","0.0275","","","0.0672","0.069","","","","","","1.074","","","","has coordinates,has disorder","301775","2025-08-18","14:01:17",""
"1502665","7.336","0.002","8.228","0.002","10.622","0.003","83.82","0.02","103.76","0.02","103.21","0.02","605.3","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C16 H38 Cl2 N6 O2 Pt -","- C16 H34 Cl2 N6 O2 Pt -","- C16 H34 Cl2 N6 O2 Pt -","1","0.5","","Marzano, Cristina; Mazzega Sbovata, Silvia; Gandin, Valentina; Colavito, Davide; Del Giudice, Elda; Michelin, Rino A.; Venzo, Alfonso; Seraglia, Roberta; Benetollo, Franco; Schiavon, Mariano; Bertani, Roberta","A new class of antitumor trans-amine-amidine-Pt(II) cationic complexes: influence of chemical structure and solvent on in vitro and in vivo tumor cell proliferation.","Journal of medicinal chemistry","2010","53","16","6210","6227","10.1021/jm1006534","","","0.71073","MoKα","","0.0303","0.0303","","","0.0777","0.0777","","","","","","1.119","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502666","24.701","0.003","6.5249","0.0009","18.081","0.004","90","","131.621","0.002","90","","2178.5","0.6","173","2","173","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C19 H28 B10 O -","- C19 H28 B10 O -","- C76 H112 B40 O4 -","4","1","","Beer, Michael L.; Lemon, Jennifer; Valliant, John F.","Preparation and evaluation of carborane analogues of tamoxifen.","Journal of medicinal chemistry","2010","53","22","8012","8020","10.1021/jm100758j","","","0.71073","MoKα","","0.0458","0.0389","","","0.1004","0.1047","","","","","","1.085","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1502667","17.7571","0.0009","6.5335","0.0004","18.0351","0.0012","90","","95.656","0.003","90","","2082.2","0.2","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H26 B10 O -","- C18 H26 B10 O -","- C72 H104 B40 O4 -","4","1","","Beer, Michael L.; Lemon, Jennifer; Valliant, John F.","Preparation and evaluation of carborane analogues of tamoxifen.","Journal of medicinal chemistry","2010","53","22","8012","8020","10.1021/jm100758j","","","1.54178","CuKα","","0.0563","0.0406","","","0.1033","0.1138","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502668","15.046","0.002","9.845","0.0013","16.267","0.002","90","","98.773","0.002","90","","2381.4","0.5","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H10 N3 -","- C16 H10 N3 -","- C128 H80 N24 -","8","2","","Tan, Caiping; Lai, Sensen; Wu, Shouhai; Hu, Sheng; Zhou, Lingjun; Chen, Yu; Wang, Minxu; Zhu, Yiping; Lian, Wu; Peng, Wenlie; Ji, Liangnian; Xu, Anlong","Nuclear permeable ruthenium(II) β-carboline complexes induce autophagy to antagonize mitochondrial-mediated apoptosis.","Journal of medicinal chemistry","2010","53","21","7613","7624","10.1021/jm1009296","","","0.71073","MoKα","","0.0682","0.0459","","","0.1179","0.1331","","","","","","1.048","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502669","14.756","0.0014","18.5156","0.0017","15.3421","0.0014","90","","113.283","0.002","90","","3850.4","0.6","173","2","173","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C37 H33 F12 N7 O2 P2 Ru -","- C38 H33 F12 N7 O2 P2 Ru -","- C152 H132 F48 N28 O8 P8 Ru4 -","4","1","","Tan, Caiping; Lai, Sensen; Wu, Shouhai; Hu, Sheng; Zhou, Lingjun; Chen, Yu; Wang, Minxu; Zhu, Yiping; Lian, Wu; Peng, Wenlie; Ji, Liangnian; Xu, Anlong","Nuclear permeable ruthenium(II) β-carboline complexes induce autophagy to antagonize mitochondrial-mediated apoptosis.","Journal of medicinal chemistry","2010","53","21","7613","7624","10.1021/jm1009296","","","0.71073","MoKα","","0.0639","0.0451","","","0.111","0.1225","","","","","","1.054","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502670","5.1805","0.0001","17.2642","0.0004","28.104","0.0006","90","","92.234","0.001","90","","2511.63","0.09","170","","170","","","","","","","","Synthesized by the authors. See text","4","P 1 21 1","P 2yb","4","","","","- C26.5 H33 N O6.5 -","- C26.5 H33 N O6.5 -","- C106 H132 N4 O26 -","4","2","","Auzzas, Luciana; Larsson, Andreas; Matera, Riccardo; Baraldi, Annamaria; Deschênes-Simard, Benoît; Giannini, Giuseppe; Cabri, Walter; Battistuzzi, Gianfranco; Gallo, Grazia; Ciacci, Andrea; Vesci, Loredana; Pisano, Claudio; Hanessian, Stephen","Non-natural macrocyclic inhibitors of histone deacetylases: design, synthesis, and activity.","Journal of medicinal chemistry","2010","53","23","8387","8399","10.1021/jm101092u","","","1.54178","CuKα","","0.0512","0.0367","","","0.0812","0.086","","","","","","0.917","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502671","17.16","0.003","8.241","0.0016","28.64","0.006","90","","105.34","0.03","90","","3905.8","1.4","170","2","170","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C22 H21 N3 O4 -","- C22 H21 N3 O4 -","- C176 H168 N24 O32 -","8","1","","Zhu, Mingyan; Kim, Myung Hee; Lee, Sanghee; Bae, Su Jung; Kim, Seong Hwan; Park, Seung Bum","Discovery of novel benzopyranyl tetracycles that act as inhibitors of osteoclastogenesis induced by receptor activator of NF-κB ligand.","Journal of medicinal chemistry","2010","53","24","8760","8764","10.1021/jm1011269","","","0.71073","MoKα","","0.1122","0.059","","","0.1426","0.1672","","","","","","1.038","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502672","7.2672","0.0002","11.8653","0.0003","33.6544","0.0009","90","","90","","90","","2901.94","0.13","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C33 H52 O3 -","- C33 H52 O3 -","- C132 H208 O12 -","4","1","","Genet, Cédric; Strehle, Axelle; Schmidt, Céline; Boudjelal, Geoffrey; Lobstein, Annelise; Schoonjans, Kristina; Souchet, Michel; Auwerx, Johan; Saladin, Régis; Wagner, Alain","Structure-activity relationship study of betulinic acid, a novel and selective TGR5 agonist, and its synthetic derivatives: potential impact in diabetes.","Journal of medicinal chemistry","2010","53","1","178","190","10.1021/jm900872z","","","0.71073","MoKα","","0.0698","0.0469","","","0.1286","0.1463","","","","","","1.095","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502673","13.2127","0.0004","14.571","0.0005","37.9181","0.0012","90","","94.572","0.001","90","","7276.8","0.4","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C19 H27 N4 O2.5 -","- C19 H27 N4 O2.5 -","- C304 H432 N64 O40 -","16","2","","Vernekar, Sanjeev Kumar V.; Hallaq, Hasan Y.; Clarkson, Guy; Thompson, Andrew J.; Silvestri, Linda; Lummis, Sarah C. R.; Lochner, Martin","Toward biophysical probes for the 5-HT3 receptor: structure-activity relationship study of granisetron derivatives.","Journal of medicinal chemistry","2010","53","5","2324","2328","10.1021/jm901827x","","","0.71073","MoKα","","0.1025","0.075","","","0.1374","0.1529","","","","","","1.058","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502674","7.3381","0.0002","10.1087","0.0003","13.655","0.0003","74.375","0.002","75.612","0.002","70.157","0.001","903.66","0.04","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H28 N4 O3 -","- C19 H28 N4 O3 -","- C38 H56 N8 O6 -","2","1","","Vernekar, Sanjeev Kumar V.; Hallaq, Hasan Y.; Clarkson, Guy; Thompson, Andrew J.; Silvestri, Linda; Lummis, Sarah C. R.; Lochner, Martin","Toward biophysical probes for the 5-HT3 receptor: structure-activity relationship study of granisetron derivatives.","Journal of medicinal chemistry","2010","53","5","2324","2328","10.1021/jm901827x","","","0.71073","MoKα","","0.0551","0.0465","","","0.1058","0.1123","","","","","","1.032","","","","has coordinates","301775","2025-08-18","14:01:17",""