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- ChemComp-OYA: OCTANAL -

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Basic information

EntryDatabase: PDB chemical components / ID: OYA
NameName: octanal / Synonyms: OCTYL ALDEHYDE

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Chemical information

Composition
Formula: C8H16O / Number of atoms: 25 / Formula weight: 128.212 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: OYA / Ideal coordinates details: Corina
History
Create componentJul 9, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=CCCCCCCC
CACTVS 3.341CCCCCCCC=O
OpenEye OEToolkits 1.5.0CCCCCCCC=O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCC=O
OpenEye OEToolkits 1.5.0CCCCCCCC=O

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InChI

InChI 1.03InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

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InChIKey

InChI 1.03NUJGJRNETVAIRJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04octanal
OpenEye OEToolkits 1.5.0octanal

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PDB entries

Showing all 5 items

PDB-2qhu:
Structural Basis of Octanoic Acid Recognition by Lipoate-Protein Ligase B

PDB-5azp:
Crystal structure of a membrane protein from Pseudomonas aeruginosa

PDB-6pcd:
Crystal structure of beta-ketoadipyl-CoA thiolase mutant (C90S-H356A) in complex Octanoyl coenzyme A

PDB-6x9l:
Crystal Structure of Aldehyde Dehydrogenase C (AldC) mutant (C291A) from Pseudomonas syringae in complexed with NAD+ and Octanal

PDB-8bb8:
Crystal structure of human aldehyde dehydrogenase ALDH3A1 in complex with octanal

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