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- ChemComp-5T7: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5T7
NameName: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C18H17ClF2N4O2 / Number of atoms: 44 / Formula weight: 394.803 / Formal charge: 0
Others

5f01

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5T7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F01
History
Create componentNov 27, 2015
Initial releaseFeb 24, 2016
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

CACTVS 3.385C[C]1(N=C(N)OCC1(F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34
OpenEye OEToolkits 2.0.4CC1(C(COC(=N1)N)(F)F)C2CC2C(=O)Nc3cccc4c3ncc(c4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(N=C(N)OCC1(F)F)[C@@H]2C[C@H]2C(=O)Nc3cccc4cc(Cl)cnc34
OpenEye OEToolkits 2.0.4C[C@]1(C(COC(=N1)N)(F)F)[C@@H]2C[C@H]2C(=O)Nc3cccc4c3ncc(c4)Cl

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InChI

InChI 1.03InChI=1S/C18H17ClF2N4O2/c1-17(18(20,21)8-27-16(22)25-17)12-6-11(12)15(26)24-13-4-2-3-9-5-10(19)7-23-14(9)13/h2-5,7,11-12H,6,8H2,1H3,(H2,22,25)(H,24,26)/t11-,12-,17-/m1/s1

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InChIKey

InChI 1.03FPQSTKSVKJAHKE-PSTGCABASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5f01:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide

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