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BioLiP

PDB CCD ID: YTU
Number of entries in BioLiP: 1
Chemical formula: C19 H14 F3 N5 O
InChI: InChI=1S/C19H14F3N5O/c20-19(21,22)15-10-16(28)27-18(24-15)25-17(26-27)23-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,23,24,25,26)
InChIKey: HGOVKCIZMLIJSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)c1ccccc1
CACTVS 3.385FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F
Name:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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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