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- ChemComp-9OD: (2Z)-9-oxodec-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OD
NameName: (2Z)-9-oxodec-2-enoic acid / Synonyms: 9-keto-2(E)-decenoic acid

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Chemical information

Composition
Formula: C10H16O3 / Number of atoms: 29 / Formula weight: 184.232 / Formal charge: 0
Others

3bfa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9OD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BFA
History
Create componentNov 27, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / LipidMaps / PubChem / SureChEMBL / 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=C(C)CCCCC/C=C\C(=O)O
CACTVS 3.341CC(=O)CCCCCC=CC(O)=O
OpenEye OEToolkits 1.5.0CC(=O)CCCCCC=CC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)CCCCC\C=C/C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)CCCCC\C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6-

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InChIKey

InChI 1.03INJRDZMWIAYEMM-VURMDHGXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-9-oxodec-2-enoic acid
OpenEye OEToolkits 1.5.0(Z)-9-oxodec-2-enoic acid

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PDB entries

Showing all 4 items

PDB-3bfa:
Crystal structure of a pheromone binding protein from Apis mellifera in complex with the Queen mandibular pheromone

PDB-3bfb:
Crystal structure of a pheromone binding protein from Apis mellifera in complex with the 9-keto-2(E)-decenoic acid

PDB-3cyz:
Dimeric crystal structure of a pheromone binding protein from Apis mellifera in complex with 9-keto-2(E)-decenoic acid at pH 7.0

PDB-3cz0:
Dimeric crystal structure of a pheromone binding protein from Apis mellifera in complex with the n-butyl benzene sulfonamide at pH 7.0

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