BioLiP

PDB

BioLiP

PDB CCD ID:

A1I87

Number of entries in BioLiP:

Chemical formula:

C31 H35 N O6

InChI:

InChI=1S/C31H35NO6/c1-36-25-13-7-22(8-14-25)31(23-9-15-26(37-2)16-10-23,24-11-17-27(38-3)18-12-24)19-5-21-32-20-4-6-28(32)29(33)30(34)35/h5,7-19,28-29,33H,4,6,20-21H2,1-3H3,(H,34,35)/b19-5+/t28-,29+/m1/s1

InChIKey:

AJWBGJGXCPZIJP-WPJMUUSFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(C=CCN2CCC[CH]2[CH](O)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(C=CCN2CCCC2C(C(=O)O)O)(c3ccc(cc3)OC)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(/C=C/CN2CCC[C@@H]2[C@@H](C(=O)O)O)(c3ccc(cc3)OC)c4ccc(cc4)OC
CACTVS 3.385	COc1ccc(cc1)C(\C=C\CN2CCC[C@@H]2[C@H](O)C(O)=O)(c3ccc(OC)cc3)c4ccc(OC)cc4

Name:

(2S, 2'R)-2-hydroxy-2-(1-((E)-4,4,4-tris(4-methoxyphenyl)but-2-en-1-yl)pyrrolidin-2'-yl)acetic acid;
(2~{S})-2-oxidanyl-2-[(2~{R})-1-[(~{E})-4,4,4-tris(4-methoxyphenyl)but-2-enyl]pyrrolidin-2-yl]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).