BioLiP

PDB

BioLiP

PDB CCD ID:

S5Z

Number of entries in BioLiP:

Chemical formula:

C14 H12 O2 S

InChI:

InChI=1S/C14H12O2S/c15-14(16)13-7-6-11(8-12(13)9-17)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,15,16)

InChIKey:

OJGNJYVRHUYKQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1CS)c2ccccc2
OpenEye OEToolkits 2.0.5	c1ccc(cc1)c2ccc(c(c2)CS)C(=O)O

Name:

4-phenyl-2-(sulfanylmethyl)benzoic acid

ChEMBL:

CHEMBL4076158

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).