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- ChemComp-LO6: 2-(difluoromethoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: LO6
NameName: 2-(difluoromethoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

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Chemical information

Composition
Formula: C9H15F2NO3 / Number of atoms: 30 / Formula weight: 223.217 / Formal charge: 0
Others

5slr

Type: non-polymer / PDB classification: HETAIN / Three letter code: LO6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SLR
History
Create componentMar 4, 2022
Initial releaseMar 16, 2022
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

ACDLabs 12.01O=C(COC(F)F)N1CC(C)OC(C)C1
CACTVS 3.385C[CH]1CN(C[CH](C)O1)C(=O)COC(F)F
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)C(=O)COC(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(C[C@H](C)O1)C(=O)COC(F)F
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)C(=O)COC(F)F

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InChI

InChI 1.03InChI=1S/C9H15F2NO3/c1-6-3-12(4-7(2)15-6)8(13)5-14-9(10)11/h6-7,9H,3-5H2,1-2H3/t6-,7+

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InChIKey

InChI 1.03KVTKFHLTYQIGCM-KNVOCYPGSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(difluoromethoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
OpenEye OEToolkits 2.0.72-[bis(fluoranyl)methoxy]-1-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone

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PDB entries

Showing all 1 items

PDB-5slr:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2073741691

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