BioLiP

PDB

BioLiP

PDB CCD ID:

YQ3

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl N3 O2

InChI:

InChI=1S/C21H16ClN3O2/c1-13-2-3-16(18(22)8-13)15-9-17(21(26)27)20-19(10-15)24-12-25(20)11-14-4-6-23-7-5-14/h2-10,12H,11H2,1H3,(H,26,27)

InChIKey:

BLIMBRVIWSATHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O)c(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3Cc4ccncc4)C(=O)O
CACTVS 3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(Cc4ccncc4)c3c(c2)C(O)=O

Name:

(5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic 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).