BioLiP

PDB

BioLiP

PDB CCD ID:

4YZ

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl O2 S

InChI:

InChI=1S/C9H9ClO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)

InChIKey:

JGJULSJGGIMHBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1SCCC(=O)O)Cl
CACTVS 3.385	OC(=O)CCSc1ccc(Cl)cc1
ACDLabs 12.01	c1(ccc(SCCC(=O)O)cc1)Cl

Name:

3-[(4-chlorophenyl)sulfanyl]propanoic acid

ZINC:

ZINC000000153438

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).