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PAF : Summary
Code ![](/pdbe/static/images/help.png)
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PAF
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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PANTOATE
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Synonyms ![](/pdbe/static/images/help.png)
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2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C6 H11 O4
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Formal charge ![](/pdbe/static/images/help.png)
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-1
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Molecular weight ![](/pdbe/static/images/help.png)
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147.149 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C([O-])C(O)C(C)(C)CO |
SMILES
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CACTVS |
3.341 |
CC(C)(CO)[CH](O)C([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(CO)C(C(=O)[O-])O |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)(CO)[C@@H](O)C([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(CO)[C@H](C(=O)[O-])O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | OTOIIPJYVQJATP-BYPYZUCNSA-M |
Is part of ![](/pdbe/static/images/help.png) |
PN4
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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21 (10 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2002-11-05
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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