BioLiP

PDB

BioLiP

PDB CCD ID:

UCO

Number of entries in BioLiP:

Chemical formula:

C40 H44 Cl N O11 S

InChI:

InChI=1S/C40H44ClNO11S/c1-47-30-15-13-24(19-31(30)48-2)12-14-29(25-9-8-10-27(20-25)52-23-36(43)44)53-40(46)28-11-6-7-18-42(28)39(45)37(34-16-17-35(41)54-34)26-21-32(49-3)38(51-5)33(22-26)50-4/h8-10,13,15-17,19-22,28-29,37H,6-7,11-12,14,18,23H2,1-5H3,(H,43,44)/t28-,29+,37+/m0/s1

InChIKey:

DJMQVDNYVWNBAD-DBWZWNDFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4ccc(s4)Cl)c5cc(c(c(c5)OC)OC)OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4)Cl)c5cc(c(c(c5)OC)OC)OC
CACTVS 3.385	COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](c3sc(Cl)cc3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
CACTVS 3.385	COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c3sc(Cl)cc3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC

Name:

2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).