BioLiP

PDB

BioLiP

PDB CCD ID:

R7T

Number of entries in BioLiP:

Chemical formula:

C12 H10 O2 S

InChI:

InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)

InChIKey:

OAIBKSRZDOMJKZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)c1ccc(cc1)Cc2cccs2
OpenEye OEToolkits 2.0.7	c1cc(sc1)Cc2ccc(cc2)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(Cc2sccc2)cc1

Name:

4-[(thiophen-2-yl)methyl]benzoic acid

ZINC:

ZINC000034936268

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).