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U46 : Summary
Code 
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U46
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One-letter code
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X
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Molecule name
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(5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID
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Synonyms
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9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
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Systematic names
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Formula
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C21 H34 O4
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Formal charge
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0
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Molecular weight
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350.492 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
10.04 |
O=C(O)CCC\C=C/CC2C(/C=C/C(O)CCCCC)C1OCC2C1 |
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SMILES
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CACTVS |
3.341 |
CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O |
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SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O |
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Canonical SMILES
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CACTVS |
3.341 |
CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O |
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Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCC[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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IUPAC InChI | InChI=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 |
IUPAC InChI key | LQANGKSBLPMBTJ-ZESXDWFFSA-N |
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wwPDB Information |
Atom count
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59 (25 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-11-11
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
