BioLiP

PDB

BioLiP

PDB CCD ID:

G8O

Number of entries in BioLiP:

Chemical formula:

C13 H12 O4 S

InChI:

InChI=1S/C13H12O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-7H,1-2H3,(H,14,15)

InChIKey:

VAKYPMHQCMQOCN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(OC)c(cc1C(O)=O)c2sccc2
OpenEye OEToolkits 2.0.7	COc1cc(c(cc1c2cccs2)C(=O)O)OC

Name:

2,4-dimethoxy-5-thiophen-2-yl-benzoic acid

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).