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- ChemComp-4PW: Levoglucosan -

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Basic information

EntryDatabase: PDB chemical components / ID: 4PW
NameName: Levoglucosan
Synonyms: (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

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Chemical information

Composition
Formula: C6H10O5 / Number of atoms: 21 / Formula weight: 162.141 / Formal charge: 0
Others

4zlu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4PW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZLU
History
Create componentMay 5, 2015
Modify nameJun 3, 2015
Initial releaseSep 16, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC1C(C2OC(C1O)OC2)O
CACTVS 3.385O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1O
OpenEye OEToolkits 1.9.2C1C2C(C(C(C(O1)O2)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1O
OpenEye OEToolkits 1.9.2C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O

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InChI

InChI 1.03InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

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InChIKey

InChI 1.03TWNIBLMWSKIRAT-VFUOTHLCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)
OpenEye OEToolkits 1.9.2(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

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PDB entries

Showing all 4 items

PDB-4zlu:
Lipomyces starkeyi levoglucosan kinase bound to levoglucosan, ADP and magnesium.

PDB-5bsb:
Lipomyces starkeyi levoglucosan kinase bound to levoglucosan

PDB-5bvc:
Crystal structure of Lipomyces starkeyi levoglucosan kinase bound to ADP, magnesium and levoglucosan in an alternate orientation.

PDB-6a3i:
Levoglucosan dehydrogenase, complex with NADH and levoglucosan

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