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- ChemComp-JJ7: 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JJ7
NameName: 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one

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Chemical information

Composition
Formula: C10H20N2O2 / Number of atoms: 34 / Formula weight: 200.278 / Formal charge: 0
Others

5qef

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QEF
History
Create componentSep 10, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / CompTox / 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 12.01CC(N1CCC(CC1)NCCOC)=O
CACTVS 3.385COCCNC1CCN(CC1)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)NCCOC

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SMILES CANONICAL

CACTVS 3.385COCCNC1CCN(CC1)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)NCCOC

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InChI

InChI 1.03InChI=1S/C10H20N2O2/c1-9(13)12-6-3-10(4-7-12)11-5-8-14-2/h10-11H,3-8H2,1-2H3

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InChIKey

InChI 1.03RMJGIXARLGOLGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.61-[4-(2-methoxyethylamino)piperidin-1-yl]ethanone

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PDB entries

Showing all 3 items

PDB-5qef:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000134a

PDB-5raw:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM009970a

PDB-8plm:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 23.

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