BioLiP

PDB

BioLiP

PDB CCD ID:

EH2

Number of entries in BioLiP:

Chemical formula:

C13 H10 O2 S

InChI:

InChI=1S/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)/b8-7+

InChIKey:

ISSJZCAENPGUEW-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)/C=C/c2cccs2)C(=O)O
CACTVS 3.385	OC(=O)c1ccccc1C=Cc2sccc2
CACTVS 3.385	OC(=O)c1ccccc1\C=C\c2sccc2
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C=Cc2cccs2)C(=O)O

Name:

2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid

ChEMBL:

CHEMBL5488950

ZINC:

ZINC000000173532

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).