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BioLiP Library

PDB CCD ID: A1AWT
Number of entries in BioLiP: 2
Chemical formula: C17 H15 F3 N6 O2
InChI: InChI=1S/C17H15F3N6O2/c1-10(17(18,19)20)26-9-22-25-14(26)12-6-3-7-13(23-12)24-15(27)11-5-4-8-21-16(11)28-2/h3-10H,1-2H3,(H,23,24,27)/t10-/m0/s1
InChIKey: WLEICJLPZWEFTH-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3cccnc3OC
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3cccnc3OC
ACDLabs 12.01FC(F)(F)C(C)n1cnnc1c1cccc(NC(=O)c2cccnc2OC)n1
CACTVS 3.385COc1ncccc1C(=O)Nc2cccc(n2)c3nncn3[C@@H](C)C(F)(F)F
CACTVS 3.385COc1ncccc1C(=O)Nc2cccc(n2)c3nncn3[CH](C)C(F)(F)F
Name:2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide
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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