BioLiP

PDB

BioLiP

PDB CCD ID:

A1CUB

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O3 S

InChI:

InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12)

InChIKey:

CSATVXJBGFVJES-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)c1ccc(cc1)S(=O)(=O)N
ACDLabs 14.52	O=S(N)(=O)c1ccc(cc1)C(C)=O

Name:

4-acetylbenzene-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).