BioLiP

PDB

BioLiP

PDB CCD ID:

ZJ4

Number of entries in BioLiP:

Chemical formula:

C13 H12 O2 S

InChI:

InChI=1S/C13H12O2S/c1-8-4-3-5-9(2)12(8)10-6-7-11(16-10)13(14)15/h3-7H,1-2H3,(H,14,15)

InChIKey:

OIKZRFRQYNLPMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1c2ccc(s2)C(=O)O)C
CACTVS 3.385	Cc1cccc(C)c1c2sc(cc2)C(O)=O
ACDLabs 12.01	OC(=O)c1ccc(s1)c1c(C)cccc1C

Name:

5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid

ChEMBL:

CHEMBL5081858

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).