BioLiP

PDB

BioLiP

PDB CCD ID:

HRS

Number of entries in BioLiP:

Chemical formula:

C10 H7 Br N2 O4 S2

InChI:

InChI=1S/C10H7BrN2O4S2/c11-9-5-6-10(18-9)19(16,17)12-7-1-3-8(4-2-7)13(14)15/h1-6,12H

InChIKey:

XAKPASIXPSBWRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(sc(cc1)Br)S(Nc2ccc(cc2)N(=O)=O)(=O)=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1NS(=O)(=O)c2ccc(s2)Br)N(=O)=O
CACTVS 3.385	Brc1sc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N](=O)=O

Name:

5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide

ChEMBL:

CHEMBL4445540

ZINC:

ZINC000004732703

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).