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BioLiP

PDB CCD ID: D67
Number of entries in BioLiP: 1
Chemical formula: C15 H12 F5 N5
InChI: InChI=1S/C15H12F5N5/c1-8-7-11(22-10-5-3-9(4-6-10)15(18,19)20)25-13(21-8)23-12(24-25)14(2,16)17/h3-7,22H,1-2H3
InChIKey: CUCVTDOXQYMYKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C
OpenEye OEToolkits 1.7.2Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)C(F)(F)F
Name:2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBL: CHEMBL1738786
ZINC: ZINC000066165954
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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