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- ChemComp-ZKL: (2R)-N-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ZKL
NameName: (2R)-N-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide

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Chemical information

Composition
Formula: C15H23N3O3 / Number of atoms: 44 / Formula weight: 293.361 / Formal charge: 0
Others

7fv3

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZKL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FV3
History
Create componentMar 14, 2023
Initial releaseMar 29, 2023
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(N1CCN(C(=O)NCCCC)C(C)C1)c1ccco1
CACTVS 3.385CCCCNC(=O)N1CCN(C[CH]1C)C(=O)c2occc2
OpenEye OEToolkits 2.0.7CCCCNC(=O)N1CCN(CC1C)C(=O)c2ccco2

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SMILES CANONICAL

CACTVS 3.385CCCCNC(=O)N1CCN(C[C@@H]1C)C(=O)c2occc2
OpenEye OEToolkits 2.0.7CCCCNC(=O)N1CCN(C[C@@H]1C)C(=O)c2ccco2

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InChI

InChI 1.06InChI=1S/C15H23N3O3/c1-3-4-7-16-15(20)18-9-8-17(11-12(18)2)14(19)13-6-5-10-21-13/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,16,20)/t12-/m1/s1

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InChIKey

InChI 1.06HESHQILVHQSCOB-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-butyl-4-(furan-2-ylcarbonyl)-2-methyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7fv3:
PanDDA analysis group deposition -- PHIP in complex with Z4912742924

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