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- ChemComp-F56: 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: F56
NameName: 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one

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Chemical information

Composition
Formula: C15H21NO3 / Number of atoms: 40 / Formula weight: 263.332 / Formal charge: 0
Others

7bqk

Type: non-polymer / PDB classification: HETAIN / Three letter code: F56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BQK
History
Create componentMar 31, 2020
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / ChEMBL / NMRShiftDB / PubChem / 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 3.385CC=CC[CH](C)C[CH](C)C(=O)C1=C(O)C=CNC1=O
OpenEye OEToolkits 2.0.7CC=CCC(C)CC(C)C(=O)C1=C(C=CNC1=O)O

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SMILES CANONICAL

CACTVS 3.385C\C=C\C[C@H](C)C[C@H](C)C(=O)C1=C(O)C=CNC1=O
OpenEye OEToolkits 2.0.7C/C=C/C[C@H](C)C[C@H](C)C(=O)C1=C(C=CNC1=O)O

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InChI

InChI 1.03InChI=1S/C15H21NO3/c1-4-5-6-10(2)9-11(3)14(18)13-12(17)7-8-16-15(13)19/h4-5,7-8,10-11H,6,9H2,1-3H3,(H2,16,17,19)/b5-4+/t10-,11-/m0/s1

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InChIKey

InChI 1.03XOAZFUVQLCZQIQ-NNOMMRTBSA-N

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PDB entries

Showing all 2 items

PDB-7bqk:
The structure of PdxI in complex with its substrate analogue

PDB-7bqo:
The structure of HpiI in complex with its substrate analogue

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