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40S : Summary
Code
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40S
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One-letter code
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X
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Molecule name
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3-methylpentane-1,5-diol
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Systematic names
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Formula
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C6 H14 O2
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Formal charge
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0
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Molecular weight
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118.174 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OCCC(C)CCO |
SMILES
|
CACTVS |
3.385 |
CC(CCO)CCO |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(CCO)CCO |
Canonical SMILES
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CACTVS |
3.385 |
CC(CCO)CCO |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(CCO)CCO |
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IUPAC InChI | InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3 |
IUPAC InChI key | SXFJDZNJHVPHPH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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22 (8 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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2015-01-08
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Last modified at
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2015-10-02
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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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