BioLiP

PDB

BioLiP

PDB CCD ID:

T6H

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O2 S

InChI:

InChI=1S/C12H17NO2S/c1-12(2,11(14)13-8-9-16)15-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3,(H,13,14)

InChIKey:

BKIILAFCTOGNPQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(Oc1ccccc1)C(=O)NCCS
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)NCCS)Oc1ccccc1

Name:

2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide

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).