BioLiP

PDB

BioLiP

PDB CCD ID:

JKI

Number of entries in BioLiP:

Chemical formula:

C17 H13 Br N2 O2 S

InChI:

InChI=1S/C17H13BrN2O2S/c18-14-7-9-16(10-8-14)23(21,22)20-15-5-3-4-13(12-15)17-6-1-2-11-19-17/h1-12,20H

InChIKey:

FVCLFXCNULYHND-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)c3ccccn3
OpenEye OEToolkits 2.0.7	c1ccnc(c1)c2cccc(c2)NS(=O)(=O)c3ccc(cc3)Br

Name:

4-bromanyl-~{N}-(3-pyridin-2-ylphenyl)benzenesulfonamide

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).