BioLiP

PDB

BioLiP

PDB CCD ID:

WAE

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O2 S

InChI:

InChI=1S/C9H13NO2S/c1-7-5-4-6-8(2)9(7)10-13(3,11)12/h4-6,10H,1-3H3

InChIKey:

CLMPXVSJALKBTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1NS(=O)(=O)C)C
ACDLabs 12.01	O=S(C)(=O)Nc1c(C)cccc1C
CACTVS 3.385	Cc1cccc(C)c1N[S](C)(=O)=O

Name:

N-(2,6-dimethylphenyl)methanesulfonamide

ZINC:

ZINC000000053873

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).