BioLiP

PDB

BioLiP

PDB CCD ID:

KWI

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N7 O2

InChI:

InChI=1S/C18H16ClN7O2/c1-24-15-12(16(27)20-17-21-22-23-25(17)2)7-5-9-14(15)26(18(24)28)10-11-6-3-4-8-13(11)19/h3-9H,10H2,1-2H3,(H,20,21,23,27)

InChIKey:

OPUWTTQBFQVNFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O)N(C)c23
OpenEye OEToolkits 2.0.7	Cn1c(nnn1)NC(=O)c2cccc3c2N(C(=O)N3Cc4ccccc4Cl)C

Name:

1-[(2-chlorophenyl)methyl]-3-methyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide

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).