BioLiP

PDB

BioLiP

PDB CCD ID:

EXV

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O3

InChI:

InChI=1S/C19H18N2O3/c22-16-9-3-8-15-17(16)21-18(20-15)14-7-2-6-13(14)11-4-1-5-12(10-11)19(23)24/h1,3-5,8-10,13-14,22H,2,6-7H2,(H,20,21)(H,23,24)/t13-,14+/m1/s1

InChIKey:

HDENXLNFCHSDIF-KGLIPLIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)C(=O)O)[C@H]2CCC[C@@H]2c3[nH]c4c(n3)cccc4O
CACTVS 3.385	OC(=O)c1cccc(c1)[CH]2CCC[CH]2c3[nH]c4c(O)cccc4n3
ACDLabs 12.01	c1(cccc(c1)C2C(CCC2)c3nc4c(n3)cccc4O)C(=O)O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)C(=O)O)C2CCCC2c3[nH]c4c(n3)cccc4O
CACTVS 3.385	OC(=O)c1cccc(c1)[C@H]2CCC[C@@H]2c3[nH]c4c(O)cccc4n3

Name:

3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid

ChEMBL:

CHEMBL4102188

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).