BioLiP

PDB

BioLiP

PDB CCD ID:

54D

Number of entries in BioLiP:

Chemical formula:

C6 H6 O2 S

InChI:

InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

InChIKey:

PGBFYLVIMDQYMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC)c1sccc1
CACTVS 3.341	COC(=O)c1sccc1
OpenEye OEToolkits 1.5.0	COC(=O)c1cccs1

Name:

methyl thiophene-2-carboxylate

ZINC:

ZINC000000153666

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).