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BioLiP

PDB CCD ID: 7IF
Number of entries in BioLiP: 2
Chemical formula: C20 H23 F3 N6 O3
InChI: InChI=1S/C20H23F3N6O3/c1-32-8-6-25-15-9-16(26-11-13(15)10-24)28-19(31)29-7-2-3-12-4-5-14(27-18(12)29)17(30)20(21,22)23/h4-5,9,11H,2-3,6-8,10,24H2,1H3,(H2,25,26,28,31)
InChIKey: OEKVHZLDKRFXOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F
CACTVS 3.385COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
Name:N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-naphthyridine-1-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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