BioLiP

PDB

BioLiP

PDB CCD ID:

23J

Number of entries in BioLiP:

Chemical formula:

C8 H6 O3 S

InChI:

InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11)

InChIKey:

QAZZLGCIPWJVRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)C(=O)C(=O)O)S
CACTVS 3.385	OC(=O)C(=O)c1ccccc1S
ACDLabs 12.01	O=C(c1ccccc1S)C(=O)O

Name:

oxo(2-sulfanylphenyl)acetic acid

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).