BioLiP

PDB

BioLiP

PDB CCD ID:

A1EDZ

Number of entries in BioLiP:

Chemical formula:

C8 H8 O3 S

InChI:

InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)

InChIKey:

ULJMYWHLMLRYSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCC(=O)c1sccc1
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)CCC(=O)O

Name:

4-oxidanylidene-4-thiophen-2-yl-butanoic acid;
3-(2-Thenoyl)propionic acid

ChEMBL:

CHEMBL4463491

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).