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BioLiP

PDB CCD ID: J5Z
Number of entries in BioLiP: 1
Chemical formula: C13 H10 F3 N5
InChI: InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
InChIKey: LRHHXKBKRNNFRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)C(F)(F)F
CACTVS 3.352Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1
ACDLabs 11.02FC(F)(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C
Name:5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBL: CHEMBL492529
DrugBank: DB08008
ZINC: ZINC000040423124
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).
  • 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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