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- ChemComp-U46: (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: U46
NameName: (5E)-7-{6-[(1E)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
Synonyms: 9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2

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Chemical information

Composition
Formula: C21H34O4 / Number of atoms: 59 / Formula weight: 350.492 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: U46
History
Create componentNov 11, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C(O)CCC\C=C/CC2C(/C=C/C(O)CCCCC)C1OCC2C1
CACTVS 3.341CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[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)CO2)O

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InChI

InChI 1.03InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18+,19-,20-/m1/s1

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InChIKey

InChI 1.03LQANGKSBLPMBTJ-ZESXDWFFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3nht:
Crystal structure of the AnSt-D7L1-U46619 complex

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