BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8S

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl N5 O

InChI:

InChI=1S/C17H14ClN5O/c18-13-2-4-16(23-10-20-9-21-23)15(6-13)17(24)22-14-3-1-11-7-19-8-12(11)5-14/h1-6,9-10,19H,7-8H2,(H,22,24)

InChIKey:

LLQKJCZAMTUJAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cc(ccc3n4cncn4)Cl)CNC2
ACDLabs 14.52	Clc1cc(c(cc1)n1cncn1)C(=O)Nc1cc2CNCc2cc1
CACTVS 3.385	Clc1ccc(n2cncn2)c(c1)C(=O)Nc3ccc4CNCc4c3

Name:

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

ChEMBL:

CHEMBL5604394

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).