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BioLiP

PDB CCD ID: J8Y
Number of entries in BioLiP: 1
Chemical formula: C14 H9 F3 N6 O2
InChI: InChI=1S/C14H9F3N6O2/c15-14(16,17)10-5-4-9(13(25)19-10)12(24)18-8-3-1-2-7(6-8)11-20-22-23-21-11/h1-6H,(H,18,24)(H,19,25)(H,20,21,22,23)
InChIKey: IAVMZDPIQIVLOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)C2=CC=C(NC2=O)C(F)(F)F)c3[nH]nnn3
CACTVS 3.385FC(F)(F)C1=CC=C(C(=O)Nc2cccc(c2)c3[nH]nnn3)C(=O)N1
ACDLabs 12.01c1ccc(cc1c2nnnn2)NC(C=3C(=O)NC(=CC=3)C(F)(F)F)=O
Name:2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-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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