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- ChemComp-1HQ: N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4... -

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Basic information

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

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Chemical information

Composition
Formula: C18H14F3N5O2 / Number of atoms: 42 / Formula weight: 389.331 / Formal charge: 0
Others

4j17

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1HQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J17
History
Create componentFeb 7, 2013
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / 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 12.01FC(F)C1(N=C(OCC1)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F
CACTVS 3.370NC1=N[C](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CCOC(=N3)N)C(F)F)F

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SMILES CANONICAL

CACTVS 3.370NC1=N[C@](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(CCOC(=N3)N)C(F)F)F

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InChI

InChI 1.03InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1

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InChIKey

InChI 1.03ZQBDXEARYNLKKR-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits 1.7.6N-[3-[(4S)-2-azanyl-4-[bis(fluoranyl)methyl]-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-4j17:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

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