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XPG : Summary
Code
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XPG
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One-letter code
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X
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Molecule name
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7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
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Synonyms
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Prostaglandin E1
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Systematic names
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Formula
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C20 H34 O5
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Formal charge
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0
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Molecular weight
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354.481 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC |
SMILES
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CACTVS |
3.385 |
CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O |
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IUPAC InChI | InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 |
IUPAC InChI key | GMVPRGQOIOIIMI-DWKJAMRDSA-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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2013-09-17
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Last modified at
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2021-03-01
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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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