BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8I

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl N3 O

InChI:

InChI=1S/C16H12ClN3O/c17-15-6-10(1-2-11(15)7-18)16(21)20-14-4-3-12-8-19-9-13(12)5-14/h1-6,19H,8-9H2,(H,20,21)

InChIKey:

ATDUWAOTGSLZQW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1C(=O)Nc2ccc3c(c2)CNC3)Cl)C#N
CACTVS 3.385	Clc1cc(ccc1C#N)C(=O)Nc2ccc3CNCc3c2
ACDLabs 14.52	N#Cc1ccc(cc1Cl)C(=O)Nc1ccc2CNCc2c1

Name:

3-chloro-4-cyano-N-(2,3-dihydro-1H-isoindol-5-yl)benzamide

ChEMBL:

CHEMBL5604945

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).