BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9D

Number of entries in BioLiP:

Chemical formula:

C19 H15 Br N2 O

InChI:

InChI=1S/C19H15BrN2O/c20-15-7-12-3-1-2-4-17(12)18(9-15)19(23)22-16-6-5-13-10-21-11-14(13)8-16/h1-9,21H,10-11H2,(H,22,23)

InChIKey:

XJBLHUNGQLAOGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Brc1cc2ccccc2c(c1)C(=O)Nc1ccc2CNCc2c1
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cc(cc2C(=O)Nc3ccc4c(c3)CNC4)Br
CACTVS 3.385	Brc1cc2ccccc2c(c1)C(=O)Nc3ccc4CNCc4c3

Name:

3-bromo-N-(2,3-dihydro-1H-isoindol-5-yl)naphthalene-1-carboxamide

ChEMBL:

CHEMBL5598615

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).