BioLiP

PDB

BioLiP

PDB CCD ID:

T4Z

Number of entries in BioLiP:

Chemical formula:

C11 H14 Cl N O S2

InChI:

InChI=1S/C11H14ClNOS2/c12-9-2-4-10(5-3-9)16-8-11(14)13-6-1-7-15/h2-5,15H,1,6-8H2,(H,13,14)

InChIKey:

WUPWUIRPSWIHOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1SCC(=O)NCCCS)Cl
CACTVS 3.385	SCCCNC(=O)CSc1ccc(Cl)cc1

Name:

2-(4-chlorophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)ethanamide

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).