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BioLiP

PDB CCD ID: CK4
Number of entries in BioLiP: 3
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:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1ccc(cc1)Nc3nc(c2sc(nc2C)C)ccn3
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)C(F)(F)F
CACTVS 3.341Cc1sc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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