BioLiP

PDB

BioLiP

PDB CCD ID:

9YR

Number of entries in BioLiP:

Chemical formula:

C6 H6 O5 S2

InChI:

InChI=1S/C6H6O5S2/c1-11-6(7)5-4(2-3-12-5)13(8,9)10/h2-3H,1H3,(H,8,9,10)

InChIKey:

AYKJLZKNHNYZON-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1c(ccs1)S(=O)(=O)O
CACTVS 3.385	COC(=O)c1sccc1[S](O)(=O)=O
ACDLabs 12.01	OS(=O)(=O)c1ccsc1C(=O)OC

Name:

2-(methoxycarbonyl)thiophene-3-sulfonic acid

ZINC:

ZINC000020220601

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).