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BioLiP

PDB CCD ID: 1HG
Number of entries in BioLiP: 1
Chemical formula: C19 H14 F5 N5 O2
InChI: InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
InChIKey: UMHIFKHNODSZCU-RLFYNMQTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
OpenEye OEToolkits 1.7.6CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
OpenEye OEToolkits 1.7.6C[C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
CACTVS 3.370C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
CACTVS 3.370C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Name:N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
ChEMBL: CHEMBL2347188
ZINC: ZINC000095601515
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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