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- ChemComp-O8Y: hexanal -

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Basic information

EntryDatabase: PDB chemical components / ID: O8Y
NameName: hexanal

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Chemical information

Composition
Formula: C6H12O / Number of atoms: 19 / Formula weight: 100.159 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: O8Y / Ideal coordinates details: Corina
History
Create componentJun 18, 2019
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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

ACDLabs 12.01C(CC=O)CCC
CACTVS 3.385CCCCCC=O
OpenEye OEToolkits 2.0.7CCCCCC=O

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SMILES CANONICAL

CACTVS 3.385CCCCCC=O
OpenEye OEToolkits 2.0.7CCCCCC=O

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InChI

InChI 1.03InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

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InChIKey

InChI 1.03JARKCYVAAOWBJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01hexanal
OpenEye OEToolkits 2.0.7hexanal

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PDB entries

Showing all 1 items

PDB-6pcc:
Crystal structure of beta-ketoadipyl-CoA thiolase mutant (H356A) in complex hexanoyl coenzyme A

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