BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9J

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O2

InChI:

InChI=1S/C16H14N4O2/c21-15(12-2-1-3-13-14(12)20-16(22)19-13)18-11-5-4-9-7-17-8-10(9)6-11/h1-6,17H,7-8H2,(H,18,21)(H2,19,20,22)

InChIKey:

HEIBORWUUKURSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Nc2cccc(C(=O)Nc3ccc4CNCc4c3)c2N1
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)NC(=O)N2)C(=O)Nc3ccc4c(c3)CNC4
ACDLabs 14.52	O=C1Nc2cccc(c2N1)C(=O)Nc1ccc2CNCc2c1

Name:

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

ChEMBL:

CHEMBL5605549

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).