BioLiP

PDB

BioLiP

PDB CCD ID:

8YM

Number of entries in BioLiP:

Chemical formula:

C15 H12 O3 S

InChI:

InChI=1S/C15H12O3S/c1-10(16)11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)

InChIKey:

UVKUNTVZWDIEDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)c1ccccc1Sc2ccccc2C(=O)O
CACTVS 3.385	CC(=O)c1ccccc1Sc2ccccc2C(O)=O
ACDLabs 12.01	c1ccc(c(c1)Sc2c(cccc2)C(O)=O)C(C)=O

Name:

2-[(2-acetylphenyl)sulfanyl]benzoic acid

ZINC:

ZINC000000161528

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).