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- ChemComp-K3D: 4-acetyl-N-ethylpiperazine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: K3D
NameName: 4-acetyl-N-ethylpiperazine-1-carboxamide

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Chemical information

Composition
Formula: C9H17N3O2 / Number of atoms: 31 / Formula weight: 199.25 / Formal charge: 0
Others

5qk4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QK4
History
Create componentOct 25, 2018
Initial releaseDec 19, 2018
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(=O)C)C(NCC)=O
CACTVS 3.385CCNC(=O)N1CCN(CC1)C(C)=O
OpenEye OEToolkits 2.0.6CCNC(=O)N1CCN(CC1)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)N1CCN(CC1)C(C)=O
OpenEye OEToolkits 2.0.6CCNC(=O)N1CCN(CC1)C(=O)C

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InChI

InChI 1.03InChI=1S/C9H17N3O2/c1-3-10-9(14)12-6-4-11(5-7-12)8(2)13/h3-7H2,1-2H3,(H,10,14)

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InChIKey

InChI 1.03DXJHUMXFQJQTMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-acetyl-N-ethylpiperazine-1-carboxamide
OpenEye OEToolkits 2.0.64-ethanoyl-~{N}-ethyl-piperazine-1-carboxamide

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PDB entries

Showing all 4 items

PDB-5qk4:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44590919

PDB-5r4n:
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000061a

PDB-5r4x:
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13413a

PDB-5r9r:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a in complex with MAP kinase p38-alpha

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