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HKV : Summary
Code
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HKV
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One-letter code
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X
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Molecule name
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4,5-DIOXOPENTANOIC ACID
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Systematic names
|
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Formula
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C5 H6 O4
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Formal charge
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0
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Molecular weight
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130.099 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=CC(=O)CCC(=O)O |
SMILES
|
CACTVS |
3.341 |
OC(=O)CCC(=O)C=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC(=O)O)C(=O)C=O |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)CCC(=O)C=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CC(=O)O)C(=O)C=O |
|
IUPAC InChI | InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9) |
IUPAC InChI key | YHUFRVYVNKGICT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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15 (9 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
|
Not Assigned
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Defined at
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2006-12-05
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Last modified at
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2011-06-04
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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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