BioLiP

PDB

BioLiP

PDB CCD ID:

RTD

Number of entries in BioLiP:

Chemical formula:

C8 H8 O2 S

InChI:

InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1

InChIKey:

QYIGFZOHYGYBLX-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(C(=O)O)S
CACTVS 3.370	OC(=O)[CH](S)c1ccccc1
CACTVS 3.370	OC(=O)[C@H](S)c1ccccc1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)[C@H](C(=O)O)S
ACDLabs 12.01	O=C(O)C(S)c1ccccc1

Name:

(2R)-phenyl(sulfanyl)ethanoic acid;
alpha-mercaptophenylacetic acid, R-thiomandelic acid

ChEMBL:

CHEMBL3809419

ZINC:

ZINC000012375962

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).