BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8H

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O

InChI:

InChI=1S/C16H14N4O/c21-16(13-2-1-3-14-15(13)19-9-18-14)20-12-5-4-10-7-17-8-11(10)6-12/h1-6,9,17H,7-8H2,(H,18,19)(H,20,21)

InChIKey:

CACCFMCUTIQAGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1ccc2CNCc2c1)c3cccc4[nH]cnc34
ACDLabs 14.52	O=C(Nc1ccc2CNCc2c1)c1cccc2[NH]cnc21
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)[nH]cn2)C(=O)Nc3ccc4c(c3)CNC4

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)-1H-1,3-benzimidazole-4-carboxamide

ChEMBL:

CHEMBL5606226

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).