BioLiP

PDB

BioLiP

PDB CCD ID:

A1BA3

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O2 S

InChI:

InChI=1S/C9H14N2O2S/c1-14(12,13)11-8-7-10-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3

InChIKey:

JSUIXVZTHSSHPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)NCCNc1ccccc1
ACDLabs 14.52 OpenEye OEToolkits 2.0.7	CS(=O)(=O)NCCNc1ccccc1

Name:

N-(2-anilinoethyl)methanesulfonamide

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).