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- ChemComp-LQP: 2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: LQP
NameName: 2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one

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Chemical information

Composition
Formula: C10H15F2NO2 / Number of atoms: 30 / Formula weight: 219.228 / Formal charge: 0
Others

5slz

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

ACDLabs 12.01FC(F)OCC(=O)N1CC2CCCC2C1
CACTVS 3.385FC(F)OCC(=O)N1C[CH]2CCC[CH]2C1
OpenEye OEToolkits 2.0.7C1CC2CN(CC2C1)C(=O)COC(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)OCC(=O)N1C[C@H]2CCC[C@H]2C1
OpenEye OEToolkits 2.0.7C1C[C@@H]2CN(C[C@@H]2C1)C(=O)COC(F)F

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InChI

InChI 1.03InChI=1S/C10H15F2NO2/c11-10(12)15-6-9(14)13-4-7-2-1-3-8(7)5-13/h7-8,10H,1-6H2/t7-,8+

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InChIKey

InChI 1.03GFKMUMPBDKROCT-OCAPTIKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one
OpenEye OEToolkits 2.0.71-[(3~{a}~{R},6~{a}~{S})-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]-2-[bis(fluoranyl)methoxy]ethanone

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PDB entries

Showing all 3 items

PDB-5slz:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2072621991

PDB-7hns:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z2072621991

PDB-7hsm:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z2072621991

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