BioLiP

PDB

BioLiP

PDB CCD ID:

CK4

Number of entries in BioLiP:

Chemical formula:

C16 H13 F3 N4 S

InChI:

InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)

InChIKey:

MEZFDQUDLQCVNX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1ccc(cc1)Nc3nc(c2sc(nc2C)C)ccn3
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)C(F)(F)F
CACTVS 3.341	Cc1sc(c(C)n1)c2ccnc(Nc3ccc(cc3)C(F)(F)F)n2

Name:

4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE;
4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE

ChEMBL:

CHEMBL48109

DrugBank:

DB02915

ZINC:

ZINC000000603047

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).