BioLiP

PDB

BioLiP

PDB CCD ID:

UVA

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O2 S

InChI:

InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3

InChIKey:

YLDKGNWSSXYUAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1ccccc1[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	CNc1ccccc1S(=O)(=O)C
ACDLabs 12.01	c1cc(S(C)(=O)=O)c(NC)cc1

Name:

N-methyl-2-(methylsulfonyl)aniline

ZINC:

ZINC000034246003

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).