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- ChemComp-OPD: 9R,13R-12-OXOPHYTODIENOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: OPD
NameName: 9R,13R-12-oxophytodienoic acid / Synonyms: 9R,13R-OPDA

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Chemical information

Composition
Formula: C18H28O3 / Number of atoms: 49 / Formula weight: 292.413 / Formal charge: 0
Others

1icq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OPD / Model coordinates PDB-ID: 1ICQ
History
Create componentApr 6, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 10.04O=C1C=CC(CCCCCCCC(=O)O)C1C/C=C/CC
CACTVS 3.341CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.5.0CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CCC=CC[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.5.0CCC=CC[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/t15-,16-/m1/s1

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InChIKey

InChI 1.03PMTMAFAPLCGXGK-HZPDHXFCSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-[(1R,5R)-4-oxo-5-pent-2-en-1-ylcyclopent-2-en-1-yl]octanoic acid
OpenEye OEToolkits 1.5.08-[(1R,5R)-4-oxo-5-pent-2-enyl-1-cyclopent-2-enyl]octanoic acid

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PDB entries

Showing all 1 items

PDB-1icq:
CRYSTAL STRUCTURE OF 12-OXOPHYTODIENOATE REDUCTASE 1 FROM TOMATO COMPLEXED WITH 9R,13R-OPDA

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