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- ChemComp-NZD: 4-methyl-N-phenylpiperazine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NZD
NameName: 4-methyl-N-phenylpiperazine-1-carboxamide

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Chemical information

Composition
Formula: C12H17N3O / Number of atoms: 33 / Formula weight: 219.283 / Formal charge: 0
Others

5qry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QRY
History
Create componentMay 29, 2019
Initial releaseJul 10, 2019
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 12.01N1(CCN(CC1)C(Nc2ccccc2)=O)C
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C(=O)Nc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C(=O)Nc2ccccc2

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InChI

InChI 1.03InChI=1S/C12H17N3O/c1-14-7-9-15(10-8-14)12(16)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,16)

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InChIKey

InChI 1.03SXNAOFHNRSEHNL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-N-phenylpiperazine-1-carboxamide
OpenEye OEToolkits 2.0.64-methyl-~{N}-phenyl-piperazine-1-carboxamide

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PDB entries

Showing all 5 items

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PDB-5rzh:
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PDB-5sma:
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PDB-9ifh:
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