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- ChemComp-6T9: 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6T9
NameName: 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

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Chemical information

Composition
Formula: C19H19F3N4O3 / Number of atoms: 48 / Formula weight: 408.374 / Formal charge: 0
Others

3zlq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6T9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZLQ
History
Create componentFeb 4, 2013
Initial releaseMay 1, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(OCC)cc2)ccc3F)C
CACTVS 3.385CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)OCC3(F)F
OpenEye OEToolkits 1.9.2CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)C3(C(COC(=N3)N)(F)F)C)F

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)OCC3(F)F
OpenEye OEToolkits 1.9.2CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)[C@@]3(C(COC(=N3)N)(F)F)C)F

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InChI

InChI 1.03InChI=1S/C19H19F3N4O3/c1-3-28-12-5-7-15(24-9-12)16(27)25-11-4-6-14(20)13(8-11)18(2)19(21,22)10-29-17(23)26-18/h4-9H,3,10H2,1-2H3,(H2,23,26)(H,25,27)/t18-/m1/s1

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InChIKey

InChI 1.03DWKGLYKXNUIYDM-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(4R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-ethoxypyridine-2-carboxamide
OpenEye OEToolkits 1.9.2N-[3-[(4R)-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6H-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-ethoxy-pyridine-2-carboxamide

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PDB entries

Showing all 2 items

PDB-3zlq:
BACE2 XAPERONE COMPLEX

PDB-4j0t:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

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