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PAF : Summary
Code 
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PAF
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One-letter code 
|
X
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Molecule name 
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PANTOATE
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Synonyms 
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2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
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Systematic names 
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Formula 
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C6 H11 O4
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Formal charge 
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-1
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Molecular weight 
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147.149 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C([O-])C(O)C(C)(C)CO |
SMILES
|
CACTVS |
3.341 |
CC(C)(CO)[CH](O)C([O-])=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(CO)C(C(=O)[O-])O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)(CO)[C@@H](O)C([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(CO)[C@H](C(=O)[O-])O |
|
IUPAC InChI  | InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 |
IUPAC InChI key  | OTOIIPJYVQJATP-BYPYZUCNSA-M |
Is part of  |
PN4
, 0JR
|
|
wwPDB Information |
Atom count 
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21 (10 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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2002-11-05
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Last modified at 
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2021-03-13
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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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|