BioLiP

PDB

BioLiP

PDB CCD ID:

JBB

Number of entries in BioLiP:

Chemical formula:

C12 H10 O2 S2

InChI:

InChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)

InChIKey:

WSMPZJFCOIZVQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cccc(CSc2sccc2)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)O)CSc2cccs2

Name:

3-(thiophen-2-ylsulfanylmethyl)benzoic acid

ZINC:

ZINC000000124714

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).