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- ChemComp-1HH: N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1HH
NameName: N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

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Chemical information

Composition
Formula: C19H14F5N5O2 / Number of atoms: 45 / Formula weight: 439.339 / Formal charge: 0
Others

4j1i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1HH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J1I
History
Create componentFeb 7, 2013
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
CACTVS 3.370C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.7.6CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

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SMILES CANONICAL

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
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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UMHIFKHNODSZCU-HDMKZQKVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits 1.7.6N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4j1i:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

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