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- ChemComp-PGX: 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: PGX
NameName: 7-[6-(3-hydroperoxy-oct-1-enyl)-2,3-dioxa-bicyclo[2.2.1]hept-5-yl]-hept-5-enoic acid
Synonyms: PROSTAGLANDIN G2

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Chemical information

Composition
Formula: C20H32O6 / Number of atoms: 58 / Formula weight: 368.464 / Formal charge: 0
Others

1dd0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PGX / Model coordinates PDB-ID: 1DD0
History
Create componentNov 10, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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)CCC/C=C\CC2C1OOC(C1)C2/C=C/C(OO)CCCCC
CACTVS 3.341CCCCC[CH](OO)C=C[CH]1[CH]2C[CH](OO2)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](OO)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)OO2)OO

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InChI

InChI 1.03InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

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InChIKey

InChI 1.03SGUKUZOVHSFKPH-YNNPMVKQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
OpenEye OEToolkits 1.5.0(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

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PDB entries

Showing all 1 items

PDB-1ddx:
CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE

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