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BioLiP

PDB CCD ID: NJK
Number of entries in BioLiP: 2
Chemical formula: C28 H24 F N7 O2
InChI: InChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(31-16-19)27-35-34-26(36(27)25-8-4-3-6-20(25)29)17-14-18(15-17)32-28(37)24-12-11-21-22(33-24)7-5-13-30-21/h3-13,16-18H,2,14-15H2,1H3,(H,32,37)/t17-,18-
InChIKey: UWERITXAJHSFJS-IYARVYRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F
CACTVS 3.385CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F
OpenEye OEToolkits 2.0.7CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5ccc6c(n5)cccn6
Name:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-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).
  • 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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