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BioLiP

PDB CCD ID: NJ2
Number of entries in BioLiP: 2
Chemical formula: C28 H24 F N7 O2
InChI: InChI=1S/C28H24FN7O2/c1-2-38-20-8-10-23(31-16-20)27-35-34-26(36(27)25-6-4-3-5-21(25)29)18-13-19(14-18)32-28(37)24-9-7-17-15-30-12-11-22(17)33-24/h3-12,15-16,18-19H,2,13-14H2,1H3,(H,32,37)/t18-,19-
InChIKey: REKCDZNOLZJLBB-WGSAOQKQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5ccc6cnccc6n5
CACTVS 3.385CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5cnccc5n4)n2c6ccccc6F
CACTVS 3.385CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccc5cnccc5n4)n2c6ccccc6F
Name:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-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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