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- ChemComp-1HM: N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1HM
NameName: N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-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

4j1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1HM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J1E
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 12.01FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(CF)C3)N
CACTVS 3.370NC1=N[C](CF)(C[CH](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CC(OC(=N3)N)C(F)(F)F)CF)F

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SMILES CANONICAL

CACTVS 3.370NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C[C@H](OC(=N3)N)C(F)(F)F)CF)F

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InChI

InChI 1.03InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1

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InChIKey

InChI 1.03QCMXWFUAVCHHIA-MAUKXSAKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits 1.7.6N-[3-[(4S,6S)-2-azanyl-4-(fluoranylmethyl)-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-4j1e:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

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