BioLiP

PDB

BioLiP

PDB CCD ID:

94G

Number of entries in BioLiP:

Chemical formula:

C12 H9 Br Cl N3 O3 S

InChI:

InChI=1S/C12H9BrClN3O3S/c13-8-5-6-15-11(7-8)16-12(18)17-21(19,20)10-3-1-9(14)2-4-10/h1-7H,(H2,15,16,17,18)

InChIKey:

VEYYOVPJKLKZDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(nccc(c1)Br)NC(=O)NS(c2ccc(Cl)cc2)(=O)=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1S(=O)(=O)NC(=O)Nc2cc(ccn2)Br)Cl
CACTVS 3.385	Clc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cc(Br)ccn2

Name:

N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide

ZINC:

ZINC000098175388

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).