BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9C

Number of entries in BioLiP:

Chemical formula:

C17 H14 Br N3 O

InChI:

InChI=1S/C17H14BrN3O/c18-12-6-15(14-3-4-20-16(14)7-12)17(22)21-13-2-1-10-8-19-9-11(10)5-13/h1-7,19-20H,8-9H2,(H,21,22)

InChIKey:

BXMKAELKOMHUTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cc(cc4c3cc[nH]4)Br)CNC2
ACDLabs 14.52	Brc1cc(c2cc[NH]c2c1)C(=O)Nc1ccc2CNCc2c1
CACTVS 3.385	Brc1cc2[nH]ccc2c(c1)C(=O)Nc3ccc4CNCc4c3

Name:

6-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-indole-4-carboxamide

ChEMBL:

CHEMBL5598845

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).