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- ChemComp-8PG: (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 8PG
NameName: (8S,12S)-15S-hydroxy-9-oxoprosta-10Z,13E-dien-1-oic acid
Synonyms: 8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)

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Chemical information

Composition
Formula: C20H32O4 / Number of atoms: 56 / Formula weight: 336.466 / Formal charge: 0
Others

2g5w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8PG / Model coordinates PDB-ID: 2G5W
History
Create componentFeb 27, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / HMDB / LipidMaps / Nikkaji / PubChem / 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 10.04O=C(O)CCCCCCC1C(=O)C=CC1/C=C/C(O)CCCCC
CACTVS 3.341CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03BGKHCLZFGPIKKU-DRSVPBQLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(8beta,12alpha,13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid
OpenEye OEToolkits 1.5.07-[(1S,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid

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PDB entries

Showing all 1 items

PDB-2g5w:
X-ray crystal structure of Arabidopsis thaliana 12-oxophytodienoate reductase isoform 3 (AtOPR3) in complex with 8-iso prostaglandin A1 and its cofactor, flavin mononucleotide.

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