# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T20:16:21+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 'Journal of medicinal chemistry') AND volume = 64 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
"1560800","14.257","0.0016","11.4474","0.0013","17.156","0.0019","90","","108.496","0.002","90","","2655.3","0.5","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C23 H28.5 Cl1.5 N8 O0.25 S2 Zn -","- C23 H28.5 Cl1.5 N8 O0.25 S2 Zn -","- C92 H114 Cl6 N32 O S8 Zn4 -","4","0.5","","Gilleran, John A.; Yu, Xin; Blayney, Alan J.; Bencivenga, Anthony F.; Na, Bing; Augeri, David J.; Blanden, Adam R.; Kimball, S. David; Loh, Stewart N.; Roberge, Jacques Y.; Carpizo, Darren R.","Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53.","Journal of medicinal chemistry","2021","64","4","2024","2045","10.1021/acs.jmedchem.0c01360","","","0.71073","MoKα","","0.0666","0.0494","","","0.1063","0.1129","","","","","","1.049","","","","has coordinates,has disorder","262423","2021-03-04","00:50:28",""
"1560801","10.3073","0.0006","29.5898","0.0018","9.8383","0.0006","90","","90.5116","0.0015","90","","3000.5","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H30 N8 O S2 Zn -","- C32 H30 N8 O S2 Zn0.9688 -","- C128 H120 N32 O4 S8 Zn3.8752 -","4","1","","Gilleran, John A.; Yu, Xin; Blayney, Alan J.; Bencivenga, Anthony F.; Na, Bing; Augeri, David J.; Blanden, Adam R.; Kimball, S. David; Loh, Stewart N.; Roberge, Jacques Y.; Carpizo, Darren R.","Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53.","Journal of medicinal chemistry","2021","64","4","2024","2045","10.1021/acs.jmedchem.0c01360","","","0.71073","MoKα","","0.0765","0.0537","","","0.1153","0.1249","","","","","","1.002","","","","has coordinates","262424","2021-03-04","00:50:57",""
"1564530","23.7717","0.0008","23.7717","0.0008","14.8492","0.0006","90","","90","","90","","8391.2","0.5","298","","298","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C40 H59 N O5 -","- C40 H59 N O5 -","- C320 H472 N8 O40 -","8","1","","Yun, Ying; Zhang, Chenlu; Guo, Shimeng; Liang, Xiaoying; Lan, Yuan; Wang, Min; Zhuo, Ning; Yin, Jianpeng; Liu, Huanan; Gu, Min; Li, Jing; Xie, Xin; Nan, Fajun","Identification of Betulinic Acid Derivatives as Potent TGR5 Agonists with Antidiabetic Effects via Humanized TGR5<sup>H88Y</sup> Mutant Mice.","Journal of medicinal chemistry","2021","64","16","12181","12199","10.1021/acs.jmedchem.1c00851","","","1.54178","CuKα","","0.0487","0.0435","","","0.1332","0.1384","","","","","","1.068","","","","has coordinates","268451","2021-09-04","00:13:32",""
"1564797","7.6632","0.0002","12.1003","0.0003","21.8916","0.0006","90","","94.348","0.002","90","","2024.1","0.09","99.9","0.6","99.9","0.6","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C23 H32 O4 -","- C23 H32 O4 -","- C92 H128 O16 -","4","2","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0714","0.0583","","","0.1575","0.1739","","","","","","1.08","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564798","6.7959","0.0001","36.5395","0.0005","8.7513","0.0001","90","","98.87","0.002","90","","2147.12","0.05","102","4","102","4","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H31 Cl O4 -","- C23 H31 Cl O4 -","- C92 H124 Cl4 O16 -","4","2","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.054","0.0479","","","0.1279","0.131","","","","","","1.056","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564799","11.4588","0.0001","11.4588","0.0001","28.4455","0.0002","90","","90","","120","","3234.61","0.05","108","3","108","3","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C23 H33 Cl O5 -","- C23 H33 Cl O5 -","- C138 H198 Cl6 O30 -","6","1","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0302","0.0299","","","0.0793","0.0798","","","","","","1.052","","","","has coordinates","269517","2021-10-03","23:46:14",""
"1564800","15.1437","0.0004","17.4925","0.0005","19.3925","0.0005","105.337","0.002","92.858","0.002","113.621","0.003","4467.9","0.2","100","1","100","1","","","","","","","","4","P 1","P 1","1","","","","- C23 H31 Cl O5 -","- C23 H31 Cl O5 -","- C184 H248 Cl8 O40 -","8","8","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.1896","0.0632","","","0.1789","0.2678","","","","","","0.868","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564801","24.8351","0.0009","7.171","0.0002","25.5947","0.0009","90","","93.822","0.004","90","","4548.1","0.3","100","1","100","1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H29 Cl O5 -","- C23 H29 Cl O5 -","- C184 H232 Cl8 O40 -","8","4","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0613","0.0466","","","0.1133","0.1194","","","","","","0.949","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564802","6.1316","0.0002","11.209","0.0003","16.0507","0.0003","90.884","0.002","100.853","0.002","93.813","0.003","1080.58","0.05","99.9","0.8","99.9","0.8","","","","","","","","4","P 1","P 1","1","","","","- C23 H29 Cl O5 -","- C23 H29 Cl O5 -","- C46 H58 Cl2 O10 -","2","2","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0647","0.0527","","","0.1373","0.1462","","","","","","1.051","","","","has coordinates","269521","2021-10-03","23:47:19",""
"1564803","7.1951","0.0002","40.1443","0.0012","15.3671","0.0004","90","","96.963","0.002","90","","4405.9","0.2","99.9","0.8","99.9","0.8","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H31 Cl O4 -","- C23 H31 Cl O4 -","- C184 H248 Cl8 O32 -","8","4","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.1034","0.0932","","","0.2455","0.2528","","","","","","1.069","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1565894","17.0295","0.0011","10.2484","0.0006","9.8976","0.0006","90","","103.468","0.002","90","","1679.88","0.18","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H19 N O3 -","- C20 H19 N O3 -","- C80 H76 N4 O12 -","4","1","","Singh, Neelu; Gupta, Ajay; Prasad, Puja; Sah, Raj Kumar; Singh, Arvind; Kumar, Sunil; Singh, Shailja; Gupta, Shalini; Sasmal, Pijus K.","Mitochondria-Targeted Photoactivatable Real-Time Monitoring of a Controlled Drug Delivery Platform.","Journal of medicinal chemistry","2021","64","24","17813","17823","10.1021/acs.jmedchem.1c00956","","","0.71073","MoKα","","0.0659","0.0449","","","0.1127","0.1309","","","","","","1.047","","","","has coordinates","271773","2022-01-04","01:08:43",""
"1565895","8.2975","0.0005","12.0102","0.0007","13.9497","0.0008","90","","90","","90","","1390.15","0.14","170","","170","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C15 H20 O4 -","- C15 H20 O4 -","- C60 H80 O16 -","4","1","","Liu, Xingchen; Wang, Cheng; Li, Shang; Qu, Lailiang; Yin, Fucheng; Lu, Dehua; Luo, Heng; Chen, Xinye; Luo, Zhongwen; Cui, Ningjie; Wang, Xiaobing; Kong, Lingyi","Parthenolide Derivatives as PKM2 Activators Showing Potential in Colorectal Cancer.","Journal of medicinal chemistry","2021","64","23","17304","17325","10.1021/acs.jmedchem.1c01380","","","1.54178","CuKα","","0.0488","0.0448","","","0.1114","0.1163","","","","","","1.063","","","","has coordinates","271774","2022-01-04","01:09:10",""