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- ChemComp-88Q: 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L... -

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Basic information

EntryDatabase: PDB chemical components / ID: 88Q
NameName: 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol

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Chemical information

Composition
Formula: C12H22O6 / Number of atoms: 40 / Formula weight: 262.299 / Formal charge: 0
Others

4aiz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 88Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AIZ
History
Create componentFeb 15, 2012
Initial releaseMar 6, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2
CACTVS 3.385OC[C]1(O)CC[CH](OC1)[CH]2CC[C](O)(CO)CO2
OpenEye OEToolkits 1.9.2C1CC(COC1C2CCC(CO2)(CO)O)(CO)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@]1(O)CC[C@H](OC1)[C@@H]2CC[C@](O)(CO)CO2
OpenEye OEToolkits 1.9.2C1C[C@@](CO[C@@H]1[C@@H]2CC[C@@](CO2)(CO)O)(CO)O

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InChI

InChI 1.03InChI=1S/C12H22O6/c13-5-11(15)3-1-9(17-7-11)10-2-4-12(16,6-14)8-18-10/h9-10,13-16H,1-8H2/t9-,10-,11-,12-/m0/s1

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InChIKey

InChI 1.03FJMBBGDZFKPKCM-BJDJZHNGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,2'S,5S,5'S)-5,5'-bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-5,5'-diol
OpenEye OEToolkits 1.9.2(3S,6S)-3-(hydroxymethyl)-6-[(2S,5S)-5-(hydroxymethyl)-5-oxidanyl-oxan-2-yl]oxan-3-ol

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PDB entries

Showing all 1 items

PDB-4aiz:
Crystallographic structure of 3mJL2 from the germinal line lambda 3

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