BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9I

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N4 O

InChI:

InChI=1S/C17H15ClN4O/c1-9-20-15-6-12(18)5-14(16(15)21-9)17(23)22-13-3-2-10-7-19-8-11(10)4-13/h2-6,19H,7-8H2,1H3,(H,20,21)(H,22,23)

InChIKey:

UDLJCSBFJHWTRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1[nH]c2c(cc(cc2n1)Cl)C(=O)Nc3ccc4c(c3)CNC4
ACDLabs 14.52	Clc1cc(c2[NH]c(C)nc2c1)C(=O)Nc1ccc2CNCc2c1
CACTVS 3.385	Cc1[nH]c2c(cc(Cl)cc2C(=O)Nc3ccc4CNCc4c3)n1

Name:

5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-1H-1,3-benzimidazole-7-carboxamide

ChEMBL:

CHEMBL5604703

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).