BioLiP

PDB

BioLiP

PDB CCD ID:

7CN

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br N2 O3 S

InChI:

InChI=1S/C16H13BrN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-7,9-11,18H,8H2

InChIKey:

DJIRSBLLCJUATA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C=C3)=O
CACTVS 3.385	Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)Br

Name:

3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide

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).