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- ChemComp-1HO: N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1HO
NameName: N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

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Chemical information

Composition
Formula: C18H13F4N5O2 / Number of atoms: 42 / Formula weight: 407.322 / Formal charge: 0
Others

4j1c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1HO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J1C
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 12.01FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF
CACTVS 3.370NC1=N[C](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)(F)F)CF)F

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SMILES CANONICAL

CACTVS 3.370NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)F

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InChI

InChI 1.03InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1

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InChIKey

InChI 1.03OIFTUNMTFHXWBX-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits 1.7.6N-[3-[(4S)-2-azanyl-5,5-bis(fluoranyl)-4-(fluoranylmethyl)-6H-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4j1c:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

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