BioLiP

PDB

BioLiP

PDB CCD ID:

GE8

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl N O2 S

InChI:

InChI=1S/C13H18ClNO2S/c1-13(2,12(16)15-8-3-9-18)17-11-6-4-10(14)5-7-11/h4-7,18H,3,8-9H2,1-2H3,(H,15,16)

InChIKey:

NOEIHAKSVWIMBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)NCCCS)Oc1ccc(cc1)Cl

Name:

2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)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).