BioLiP

PDB

BioLiP

PDB CCD ID:

ZJ7

Number of entries in BioLiP:

Chemical formula:

C14 H14 O2 S

InChI:

InChI=1S/C14H14O2S/c1-8-6-9(2)13(10(3)7-8)11-4-5-12(17-11)14(15)16/h4-7H,1-3H3,(H,15,16)

InChIKey:

KRVQNZWUCJAZTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)c1ccc(s1)c1c(C)cc(C)cc1C
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1)C)c2ccc(s2)C(=O)O)C
CACTVS 3.385	Cc1cc(C)c(c(C)c1)c2sc(cc2)C(O)=O

Name:

5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid

ChEMBL:

CHEMBL5090353

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).