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PDO : Summary
Code
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PDO
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One-letter code
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X
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Molecule name
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1,3-PROPANDIOL
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Systematic names
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Formula
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C3 H8 O2
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Formal charge
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0
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Molecular weight
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76.094 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
11.02 |
OCCCO |
SMILES
|
CACTVS |
3.352 |
OCCCO |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C(CO)CO |
Canonical SMILES
|
CACTVS |
3.352 |
OCCCO |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C(CO)CO |
|
IUPAC InChI | InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 |
IUPAC InChI key | YPFDHNVEDLHUCE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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13 (5 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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1999-07-08
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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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