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- ChemComp-DQQ: 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL -

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Basic information

EntryDatabase: PDB chemical components / ID: DQQ
NameName: 2,5-dideoxy-2,5-imino-D-mannitol

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Chemical information

Composition
Formula: C6H13NO4 / Number of atoms: 24 / Formula weight: 163.172 / Formal charge: 0
OthersType: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: DQQ
History
Create componentAug 29, 2005
Modify descriptorJun 4, 2011
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 10.04OC1C(NC(CO)C1O)CO
CACTVS 3.341OC[CH]1N[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(N1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1

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InChIKey

InChI 1.03PFYHYHZGDNWFIF-KVTDHHQDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0(2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

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PDB entries

Showing all 1 items

PDB-2aey:
Crystal structure of fructan 1-exohydrolase IIa from Cichorium intybus in complex with 2,5 dideoxy-2,5-immino-D-mannitol

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