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- ChemComp-JMM: [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: JMM
NameName: [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone

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Chemical information

Composition
Formula: C13H16N2O3 / Number of atoms: 34 / Formula weight: 248.278 / Formal charge: 0
Others

5qex

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JMM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QEX
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / ChEMBL / 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 12.01C3N(C(=O)C1CC1)CCN(C(c2ccco2)=O)C3
CACTVS 3.385O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3
OpenEye OEToolkits 2.0.6c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3

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SMILES CANONICAL

CACTVS 3.385O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3
OpenEye OEToolkits 2.0.6c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3

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InChI

InChI 1.03InChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2

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InChIKey

InChI 1.03SMBREKYBPARCFW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
OpenEye OEToolkits 2.0.6(4-cyclopropylcarbonylpiperazin-1-yl)-(furan-2-yl)methanone

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