BioLiP

PDB

BioLiP

PDB CCD ID:

RQ4

Number of entries in BioLiP:

Chemical formula:

C17 H11 F3 N2 O2 S

InChI:

InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)

InChIKey:

AXBBYZUKIKQBNR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3
CACTVS 3.385	Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F
ACDLabs 12.01	Cc1c(cc(C(O)=O)c(n1)C(F)(F)F)c3scc(c2ccccc2)n3

Name:

6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

ChEMBL:

CHEMBL1455726

ZINC:

ZINC000004276654

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).