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- ChemComp-0U8: (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0U8
NameName: (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol

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Chemical information

Composition
Formula: C12H20O10 / Number of atoms: 42 / Formula weight: 324.281 / Formal charge: 0
Others

4ffg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0U8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FFG
History
Create componentJun 15, 2012
External linksUniChem / ChemSpider / Brenda / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 12.01O1CC3OC(OCC2OC1(CO)C(O)C2O)(CO)C(O)C3O
CACTVS 3.370OC[C]12OC[CH]3O[C](CO)(OC[CH](O1)[CH](O)[CH]2O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O
OpenEye OEToolkits 1.7.6C1[C@@H]2[C@H]([C@@H]([C@@](O2)(OC[C@@H]3[C@H]([C@@H]([C@](O1)(O3)CO)O)O)CO)O)O

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InChI

InChI 1.03InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03WMUHBTATSZQNJG-TWOHWVPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol

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PDB entries

Showing all 1 items

PDB-4ffg:
Crystal Structure of Levan Fructotransferase from Arthrobacter ureafaciens in complex with DFA-IV

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