BioLiP

PDB

BioLiP

PDB CCD ID:

QTU

Number of entries in BioLiP:

Chemical formula:

C7 H8 O2 S

InChI:

InChI=1S/C7H8O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)

InChIKey:

MJPVYTKZYZPIQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(sc1)CCC(=O)O
CACTVS 3.385	OC(=O)CCc1sccc1
ACDLabs 12.01	C(CCc1cccs1)(=O)O

Name:

3-(thiophen-2-yl)propanoic acid

ZINC:

ZINC000000085938

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).