BioLiP

PDB

BioLiP

PDB CCD ID:

4K3

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O S

InChI:

InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)

InChIKey:

YSPHRFZMBKXSAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	SCCC(=O)Nc1ccccc1
OpenEye OEToolkits 1.9.2	c1ccc(cc1)NC(=O)CCS
ACDLabs 12.01	c1ccc(cc1)NC(CCS)=O

Name:

N-phenyl-3-sulfanylpropanamide

ZINC:

ZINC000005299170

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).