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BioLiP

PDB CCD ID: GUC
Number of entries in BioLiP: 1
Chemical formula: C23 H18 F2 N6 O
InChI: InChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1
InChIKey: UOHLPZVSOSMODJ-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)Cc4c(F)nccc4C(=N3)N)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N
CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N
Name:N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-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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