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BU3 : Summary
Code
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BU3
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One-letter code
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X
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Molecule name
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(R,R)-2,3-BUTANEDIOL
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Systematic names
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Formula
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C4 H10 O2
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Formal charge
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0
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Molecular weight
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90.121 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC(C)C(O)C |
SMILES
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CACTVS |
3.341 |
C[CH](O)[CH](C)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(C)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@@H](O)[C@@H](C)O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H]([C@@H](C)O)O |
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IUPAC InChI | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 |
IUPAC InChI key | OWBTYPJTUOEWEK-QWWZWVQMSA-N |
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wwPDB Information |
Atom count
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16 (6 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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2004-03-17
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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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