BioLiP

PDB

BioLiP

PDB CCD ID:

9Y1

Number of entries in BioLiP:

Chemical formula:

C14 H7 F4 N3 O2 S

InChI:

InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)

InChIKey:

QJOXPOLQKMNMLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(F)F)F
CACTVS 3.385	OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c3ccc(F)cc3
ACDLabs 12.01	c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3

Name:

2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

ChEMBL:

CHEMBL4080650

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).