BioLiP

PDB

BioLiP

PDB CCD ID:

SPA

Number of entries in BioLiP:

Chemical formula:

C6 H6 O2 S

InChI:

InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

InChIKey:

SMJRBWINMFUUDS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)Cc1sccc1
ACDLabs 10.04	O=C(O)Cc1sccc1
OpenEye OEToolkits 1.5.0	c1cc(sc1)CC(=O)O

Name:

THIOPHENEACETIC ACID

ZINC:

ZINC000000157069

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).