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- ChemComp-6R3: 2-azanylpenta-1,4-dien-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 6R3
NameName: 2-azanylpenta-1,4-dien-3-one

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Chemical information

Composition
Formula: C5H7NO / Number of atoms: 14 / Formula weight: 97.115 / Formal charge: 0
Others

5k2z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K2Z
History
Create componentMay 27, 2016
Other modificationJun 2, 2016
Initial releaseOct 5, 2016
External linksUniChem / ChemSpider / 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

CACTVS 3.385NC(=C)C(=O)C=C
OpenEye OEToolkits 2.0.5C=CC(=O)C(=C)N

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SMILES CANONICAL

CACTVS 3.385NC(=C)C(=O)C=C
OpenEye OEToolkits 2.0.5C=CC(=O)C(=C)N

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InChI

InChI 1.03InChI=1S/C5H7NO/c1-3-5(7)4(2)6/h3H,1-2,6H2

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InChIKey

InChI 1.03AHTXUWSCLWCTPN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-azanylpenta-1,4-dien-3-one

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PDB entries

Showing all 1 items

PDB-5k2z:
PDX1.3-adduct (Arabidopsis)

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