BioLiP

PDB

BioLiP

PDB CCD ID:

T6N

Number of entries in BioLiP:

Chemical formula:

C13 H19 N O2 S

InChI:

InChI=1S/C13H19NO2S/c1-10-4-6-11(7-5-10)16-13(2,3)12(15)14-8-9-17/h4-7,17H,8-9H2,1-3H3,(H,14,15)

InChIKey:

QMHUJMFZVOXMEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(OC(C)(C)C(=O)NCCS)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)OC(C)(C)C(=O)NCCS

Name:

2-methyl-2-(4-methylphenoxy)-~{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).