# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-02T20:02:20+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 'Acta Crystallographica Section D Biological Crystallography') AND volume = 57 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
"2019342","25.393","0.0004","34.7193","0.0003","25.7201","0.0004","90","","90","","90","","22675.5","0.5","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","bq123","BQ123: cyclo(-D-Trp-D-Asp^-^-Pro-D-Val-Leu-).Na^+^ an endothelin-1 inhibitor","","- C35.22 H56.26 N6 Na2 O10.41 -","- C35.2225 H56.26 N6 Na O10.4075 -","- C563.56 H900.16 N96 Na16 O166.52 -","16","4","","Doi, Mitsunobu; Asano, Akiko; Ishida, Toshimasa; Katsuya, Yoshio; Mezaki, Yoshihiro; Sasaki, Masahiro; Terashima, Akira; Taniguchi, Taizo; Hasegawa, Hiroshi; Shiono, Masaaki","Caged and clustered structures of endothelin inhibitor BQ123, cyclo(-D-Trp-D-Asp−-Pro-D-Val-Leu-)χdotNa+, forming five and six coordination bonds between sodium ions and peptides","Acta Crystallographica Section D Biological Crystallography","2001","57","5","628","","10.1107/S0907444901002797","","","0.834","synchrotron","","0.0577","0.0576","","","0.1642","0.1642","","","","","","1.072","","","","has coordinates","283803","2023-05-16","08:05:52",""