 |
HKV : Summary
Code 
|
HKV
|
One-letter code 
|
X
|
Molecule name 
|
4,5-DIOXOPENTANOIC ACID
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Systematic names 
|
|
Formula 
|
C5 H6 O4
|
Formal charge 
|
0
|
Molecular weight 
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130.099 Da
|
SMILES 
|
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 |
|
wwPDB Information |
Atom count 
|
15 (9 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2006-12-05
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Last modified at 
|
2011-06-04
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Status 
|
Released
|
Obsoleted 
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Not Assigned
|
|