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HBR : Summary
Code 
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HBR
|
One-letter code 
|
X
|
Molecule name 
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R,3-HYDROXYBUTAN-2-ONE
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Systematic names 
|
|
Formula 
|
C4 H8 O2
|
Formal charge 
|
0
|
Molecular weight 
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88.105 Da
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SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
11.02 |
O=C(C)C(O)C |
SMILES
|
CACTVS |
3.352 |
C[CH](O)C(C)=O |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C(=O)C)O |
Canonical SMILES
|
CACTVS |
3.352 |
C[C@@H](O)C(C)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C[C@H](C(=O)C)O |
|
IUPAC InChI  | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 |
IUPAC InChI key  | ROWKJAVDOGWPAT-GSVOUGTGSA-N |
|
wwPDB Information |
Atom count 
|
14 (6 without Hydrogen)
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Polymer type 
|
Bound ligand
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Type description 
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NON-POLYMER
|
Type code 
|
HETAIN
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Is modified 
|
No
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Standard parent 
|
Not Assigned
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Defined at 
|
2003-04-21
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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
|
|