BioLiP

PDB

BioLiP

PDB CCD ID:

8YJ

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl O3 S

InChI:

InChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)

InChIKey:

SWPTTWQFPBNDMV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)Cl
CACTVS 3.385	OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2
ACDLabs 12.01	c1(ccccc1SCC(=O)c2ccc(cc2)Cl)C(O)=O

Name:

2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid

ChEMBL:

CHEMBL1426702

ZINC:

ZINC000000164898

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).