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- ChemComp-5T8: (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5T8
NameName: (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

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Chemical information

Composition
Formula: C20H19ClN4O / Number of atoms: 45 / Formula weight: 366.844 / Formal charge: 0
Others

5f00

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5T8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F00
History
Create componentNov 27, 2015
Initial releaseFeb 24, 2016
External linksUniChem / ChemSpider / 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

CACTVS 3.385C[C]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2
OpenEye OEToolkits 2.0.4CC1(COCC(=N1)N)c2cccc(c2)Nc3cccc4c3ncc(c4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2
OpenEye OEToolkits 2.0.4C[C@]1(COCC(=N1)N)c2cccc(c2)Nc3cccc4c3ncc(c4)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)/t20-/m0/s1

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InChIKey

InChI 1.03MISZEAYFRRVHET-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

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PDB entries

Showing all 1 items

PDB-5f00:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

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