BioLiP

PDB

BioLiP

PDB CCD ID:

X0S

Number of entries in BioLiP:

Chemical formula:

C7 H8 Cl N O2 S

InChI:

InChI=1S/C7H8ClNO2S/c1-9-12(10,11)7-5-3-2-4-6(7)8/h2-5,9H,1H3

InChIKey:

OSFAUZAAZLLTSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[S](=O)(=O)c1ccccc1Cl
ACDLabs 12.01	c1c(S(NC)(=O)=O)c(Cl)ccc1
OpenEye OEToolkits 2.0.7	CNS(=O)(=O)c1ccccc1Cl

Name:

2-chloro-N-methylbenzene-1-sulfonamide

ZINC:

ZINC000007374465

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).