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- ChemComp-HRV: N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H... -

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Basic information

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

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Chemical information

Composition
Formula: C18H14Cl2F4N4O2 / Number of atoms: 44 / Formula weight: 465.229 / Formal charge: 0
Others

6e3z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HRV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E3Z
History
Create componentJul 19, 2018
Initial releaseSep 11, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01CC3(c1cc(ccc1F)NC(c2ncc(Cl)cc2Cl)=O)C(C(F)(F)F)OCC(N)=N3
CACTVS 3.385C[C]1(N=C(N)CO[CH]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F
OpenEye OEToolkits 2.0.6CC1(C(OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F
OpenEye OEToolkits 2.0.6C[C@]1([C@@H](OCC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3c(cc(cn3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H14Cl2F4N4O2/c1-17(16(18(22,23)24)30-7-13(25)28-17)10-5-9(2-3-12(10)21)27-15(29)14-11(20)4-8(19)6-26-14/h2-6,16H,7H2,1H3,(H2,25,28)(H,27,29)/t16-,17-/m1/s1

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InChIKey

InChI 1.03VLILPGWCHAEKPY-IAGOWNOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[3-[(2~{R},3~{R})-5-azanyl-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-3,5-bis(chloranyl)pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6e3z:
Structure of Bace-1 in complex with Ligand 8

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