# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-01T00:51:09+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 = 61 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
"1553253","22.01","0.005","9.223","0.002","9.454","0.002","90","","100.101","0.005","90","","1889.4","0.7","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","cpd1","gene113","","- C19 H23 Cl F N O4 S -","- C19 H23 Cl F N O4 S -","- C76 H92 Cl4 F4 N4 O16 S4 -","4","1","","Focken, Thilo; Chowdhury, Sultan; Zenova, Alla; Grimwood, Michael E.; Chabot, Christine; Sheng, Tao; Hemeon, Ivan; Decker, Shannon M.; Wilson, Michael; Bichler, Paul; Jia, Qi; Sun, Shaoyi; Young, Clint; Lin, Sophia; Goodchild, Samuel J.; Shuart, Noah G.; Chang, Elaine; Xie, Zhiwei; Li, Bowen; Khakh, Kuldip; Bankar, Girish; Waldbrook, Matthew; Kwan, Rainbow; Nelkenbrecher, Karen; Karimi Tari, Parisa; Chahal, Navjot; Sojo, Luis; Robinette, C. Lee; White, Andrew D.; Chen, Chien-An; Zhang, Yi; Pang, Jodie; Chang, Jae H.; Hackos, David H.; Johnson, Jr, J P; Cohen, Charles J.; Ortwine, Daniel F.; Sutherlin, Daniel P.; Dehnhardt, Christoph M.; Safina, Brian S.","Design of Conformationally Constrained Acyl Sulfonamide Isosteres: Identification of N-([1,2,4]Triazolo[4,3- a]pyridin-3-yl)methane-sulfonamides as Potent and Selective hNa<sub>V</sub>1.7 Inhibitors for the Treatment of Pain.","Journal of medicinal chemistry","2018","61","11","4810","4831","10.1021/acs.jmedchem.7b01826","","","0.71073","MoKα","","0.0785","0.0516","","","0.1067","0.116","","","","","","0.978","","","","has coordinates","234011","2020-10-21","18:00:00",""
"1553254","13.774","0.004","18.775","0.006","10.658","0.003","90","","110.084","0.009","90","","2588.6","1.3","205","","205","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C27 H28 Br N5 O3 -","- C27 H28 Br N5 O3 -","- C108 H112 Br4 N20 O12 -","4","2","","Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao","Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.","Journal of medicinal chemistry","2018","61","10","4608","4627","10.1021/acs.jmedchem.8b00441","","","0.71073","MoKα","","0.1236","0.0538","","","0.1108","0.1366","","","","","","0.967","","","","has coordinates,has disorder","234012","2020-10-21","18:00:00",""
"1553255","6.917","0.0003","8.4769","0.0003","18.1729","0.0007","90","","90","","90","","1065.56","0.07","173","","173","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H11 N O3 -","- C12 H11 N O3 -","- C48 H44 N4 O12 -","4","1","","Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao","Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.","Journal of medicinal chemistry","2018","61","10","4608","4627","10.1021/acs.jmedchem.8b00441","","","1.54178","CuKα","","0.0475","0.039","","","0.1132","0.1224","","","","","","0.962","","","","has coordinates","234013","2020-10-21","18:00:00",""
"1553256","7.7758","0.0003","10.3458","0.0002","14.6505","0.0004","71.053","0.002","75.006","0.003","80.624","0.002","1072.75","0.06","85","2","85","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H20 F N5 O2 -","- C26 H20 F N5 O2 -","- C52 H40 F2 N10 O4 -","2","1","","Zhao, Yujun; Zhou, Bing; Bai, Longchuan; Liu, Liu; Yang, Chao-Yie; Meagher, Jennifer L.; Stuckey, Jeanne A.; McEachern, Donna; Przybranowski, Sally; Wang, Mi; Ran, Xu; Aguilar, Angelo; Hu, Yang; Kampf, Jeff W.; Li, Xiaoqin; Zhao, Ting; Li, Siwei; Wen, Bo; Sun, Duxin; Wang, Shaomeng","Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.","Journal of medicinal chemistry","2018","61","14","6110","6120","10.1021/acs.jmedchem.8b00483","","","1.54184","CuKα","","0.0458","0.0415","","","0.1072","0.1118","","","","","","1.055","","","","has coordinates","234015","2020-10-21","18:00:00",""
"1553257","6.9288","0.0008","7.9172","0.0009","52.844","0.006","90","","90","","90","","2898.8","0.6","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C H O -","- C1.50588 H1.83529 O0.470588 -","- C128 H156 O40 -","85","21.25","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","0.71073","MoKα","","0.1523","0.1024","","","0.2016","0.2201","","","","","","1.16","","","","has coordinates","234017","2020-10-21","18:00:00",""
"1553258","8.0784","0.0003","8.0784","0.0003","45.237","0.002","90","","90","","90","","2952.2","0.2","100","2","100","2","","","","","","","","3","P 43 21 2","P 4nw 2abw","96","","","","- C16 H20 O5 -","- C16 H20 O5 -","- C128 H160 O40 -","8","1","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","0.71073","MoKα","","0.0303","0.0301","","","0.074","0.0741","","","","","","1.025","","","","has coordinates","234018","2020-10-21","18:00:00",""
"1553259","7.7904","0.0006","11.4929","0.0011","16.2869","0.0015","90","","103.739","0.003","90","","1416.5","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C16 H20 O5 -","- C16 H20 O5 -","- C64 H80 O20 -","4","2","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","0.71073","MoKα","","0.0459","0.0391","","","0.0773","0.0795","","","","","","1.067","","","","has coordinates","275856","2022-06-07","07:08:27",""
"1553260","7.5165","0.0016","8.0959","0.0017","24.661","0.009","90","","90","","90","","1500.7","0.7","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C21 H25 F2 N3 O2 -","- C16 H20 O5 -","- C64 H80 O20 -","4","1","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","1.54184","CuKα","","0.0461","0.0396","","","0.1083","0.1218","","","","","","1.301","","","","has coordinates","234020","2020-10-21","18:00:00",""
"1553261","9.41991","0.00012","10.1144","0.00012","23.7285","0.0004","90","","91.6653","0.0013","90","","2259.82","0.05","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H32 N2 O4 -","- C27 H32 N2 O4 -","- C108 H128 N8 O16 -","4","1","","Zhang, Xiao-Ru; Wang, Hao-Wen; Tang, Wen-Lin; Zhang, Yu; Yang, Hui; Hu, De-Xuan; Ravji, Azhar; Marchand, Christophe; Kiselev, Evgeny; Ofori-Atta, Kwabena; Agama, Keli; Pommier, Yves; An, Lin-Kun","Discovery, Synthesis, and Evaluation of Oxynitidine Derivatives as Dual Inhibitors of DNA Topoisomerase IB (TOP1) and Tyrosyl-DNA Phosphodiesterase 1 (TDP1), and Potential Antitumor Agents.","Journal of medicinal chemistry","2018","61","22","9908","9930","10.1021/acs.jmedchem.8b00639","","x-ray","1.54184","CuKα","","0.0561","0.046","","","0.1225","0.1325","","","","","","1.044","","","","has coordinates","234021","2020-10-21","18:00:00",""
"1553262","9.804","0.00017","15.8991","0.0002","18.4457","0.0003","82.7271","0.0013","86.7456","0.0014","72.239","0.0014","2715.65","0.08","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C29.2 H31.8 Cl Ir N5 O0.2 -","- C29.2 H31.8 Cl Ir N5 O0.2 -","- C116.8 H127.2 Cl4 Ir4 N20 O0.8 -","4","2","","Chen, Feng; Moat, John; McFeely, Daniel; Clarkson, Guy; Hands-Portman, Ian J; Furner-Pardoe, Jessica P; Harrison, Freya; Dowson, Christopher G.; Sadler, Peter J.","Biguanide Iridium(III) Complexes with Potent Antimicrobial Activity.","Journal of medicinal chemistry","2018","61","16","7330","7344","10.1021/acs.jmedchem.8b00906","","x-ray","0.71073","MoKα","","0.0479","0.033","","","0.0687","0.0751","","","","","","1.033","","","","has coordinates,has disorder","234022","2020-10-21","18:00:00",""
"1553263","11.78544","0.00006","14.43434","0.00011","23.04719","0.00013","90","","90","","90","","3920.67","0.04","150","2","150","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C18.75 H26 Cl Ir N5 O0.75 -","- C18.75 H26 Cl Ir N5 O0.75 -","- C150 H208 Cl8 Ir8 N40 O6 -","8","1","","Chen, Feng; Moat, John; McFeely, Daniel; Clarkson, Guy; Hands-Portman, Ian J; Furner-Pardoe, Jessica P; Harrison, Freya; Dowson, Christopher G.; Sadler, Peter J.","Biguanide Iridium(III) Complexes with Potent Antimicrobial Activity.","Journal of medicinal chemistry","2018","61","16","7330","7344","10.1021/acs.jmedchem.8b00906","","x-ray","1.54184","CuKα","","0.0253","0.0229","","","0.059","0.0611","","","","","","1.05","","","","has coordinates,has disorder","234023","2020-10-21","18:00:00",""
"1553264","7.738","0.006","10.534","0.008","14.044","0.01","70.163","0.008","86.367","0.009","81.901","0.008","1065.9","1.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H23 N3 O3 -","- C26 H23 N3 O3 -","- C52 H46 N6 O6 -","2","1","","Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie","Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.","Journal of medicinal chemistry","2018","61","23","10488","10501","10.1021/acs.jmedchem.8b01018","","","0.71073","MoKα","","0.0657","0.0452","","","0.1241","0.1424","","","","","","1.049","","","","has coordinates","234024","2020-10-21","18:00:00",""
"1553265","12.27","0.0003","21.5852","0.0004","8.2015","0.0003","90","","99.774","0.003","90","","2140.64","0.1","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11.556 N0.889 O0.889 -","- C12 H11.5556 N0.888889 O0.888889 -","- C108 H104 N8 O8 -","9","2.25","","Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie","Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.","Journal of medicinal chemistry","2018","61","23","10488","10501","10.1021/acs.jmedchem.8b01018","","x-ray","1.54184","CuKα","","0.0857","0.0622","","","0.1513","0.1763","","","","","","1.0462","","","","has coordinates","276404","2022-06-29","09:55:33",""
"1553266","10.2122","0.0013","16.083","0.002","12.5447","0.0016","90","","104.737","0.002","90","","1992.6","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H24 N2 O2 -","- C26 H24 N2 O2 -","- C104 H96 N8 O8 -","4","1","","Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie","Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.","Journal of medicinal chemistry","2018","61","23","10488","10501","10.1021/acs.jmedchem.8b01018","","","0.71073","MoKα","","0.0648","0.0522","","","0.138","0.1498","","","","","","1.011","","","","has coordinates","234026","2020-10-21","18:00:00",""
"1553278","5.436","0.004","9.003","0.006","21.664","0.012","90","","90","","90","","1060.2","1.2","180","","180","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","7-chloro-8-(1-methyl-1H-pyrrol-3-yl)tetrazolo[1,5-c]pyrimidine","","- C9 H7 Cl N6 -","- C9 H7 Cl N6 -","- C36 H28 Cl4 N24 -","4","1","","Tokarenko, Anna; Lišková, Barbora; Smoleń, Sabina; Táborská, Natálie; Tichý, Michal; Gurská, Soňa; Perlíková, Pavla; Frydrych, Ivo; Tloušt'ová, Eva; Znojek, Pawel; Mertlíková-Kaiserová, Helena; Poštová Slavětínská, Lenka; Pohl, Radek; Klepetářová, Blanka; Khalid, Noor-Ul-Ain; Wenren, Yiqian; Laposa, Rebecca R.; Džubák, Petr; Hajdúch, Marián; Hocek, Michal","Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.","Journal of medicinal chemistry","2018","61","20","9347","9359","10.1021/acs.jmedchem.8b01258","","x-ray","0.71073","MoKα","","0.0432","0.0296","","0.0411","0.0299","0.0299","","","","","","1.1252","","","","has coordinates","234042","2020-10-21","18:00:00",""
"1553279","8.2465","0.0004","6.6263","0.0004","16.392","0.0007","90","","97.969","0.002","90","","887.07","0.08","180","","180","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-chloro-5-methyl-5,8-dihydropyrrolo[2',3'4,5]pyrrolo[2,3-d]pyrimidine","","- C9 H7 Cl N4 -","- C9 H7 Cl N4 -","- C36 H28 Cl4 N16 -","4","1","","Tokarenko, Anna; Lišková, Barbora; Smoleń, Sabina; Táborská, Natálie; Tichý, Michal; Gurská, Soňa; Perlíková, Pavla; Frydrych, Ivo; Tloušt'ová, Eva; Znojek, Pawel; Mertlíková-Kaiserová, Helena; Poštová Slavětínská, Lenka; Pohl, Radek; Klepetářová, Blanka; Khalid, Noor-Ul-Ain; Wenren, Yiqian; Laposa, Rebecca R.; Džubák, Petr; Hajdúch, Marián; Hocek, Michal","Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.","Journal of medicinal chemistry","2018","61","20","9347","9359","10.1021/acs.jmedchem.8b01258","","x-ray","0.71073","MoKα","","0.0323","0.0304","","0.0371","0.0324","0.0324","","","","","","1.0661","","","","has coordinates","234043","2020-10-21","18:00:00",""