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- ChemComp-0B5: ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0B5
NameName: ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C19H18F5N5O3 / Number of atoms: 50 / Formula weight: 459.37 / Formal charge: 0
Others

5ygx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0B5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YGX
History
Create componentSep 28, 2017
Initial releaseAug 8, 2018
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 3.385CC(F)(F)[CH]1OC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
OpenEye OEToolkits 2.0.6CC1(C(C(OC(=N1)N)C(C)(F)F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF

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SMILES CANONICAL

CACTVS 3.385CC(F)(F)[C@H]1OC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
OpenEye OEToolkits 2.0.6C[C@]1([C@H]([C@H](OC(=N1)N)C(C)(F)F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF

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InChI

InChI 1.03InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1

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InChIKey

InChI 1.03DKIWJWSKVCKJPV-RLFYNMQTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5ygx:
Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide

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