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- ChemComp-G2I: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-g... -

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Basic information

EntryDatabase: PDB chemical components / ID: G2I
NameName: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Synonyms: Cellotriose-like isofagomine; Cellobiosyl isofagomine

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Chemical information

Composition
Formula: C18H33NO13 / Number of atoms: 65 / Formula weight: 471.454 / Formal charge: 0
Others

3cuh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G2I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CUH
History
Create componentApr 24, 2008
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / 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 10.04O(C1C(O)CNCC1CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
CACTVS 3.341OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C18H33NO13/c20-3-6-1-19-2-7(23)15(6)31-18-14(28)12(26)16(9(5-22)30-18)32-17-13(27)11(25)10(24)8(4-21)29-17/h6-28H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+/m1/s1

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InChIKey

InChI 1.03ZIMIYDWQNDRGNF-IONZOCAKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 3 items

PDB-3cuh:
Cellulomonas fimi Xylanase/Cellulase Cex (Cf Xyn10A) in complex with cellotriose-like isofagomine

PDB-3rx5:
structure of AaCel9A in complex with cellotriose-like isofagomine

PDB-5vma:
Structure of B. pumilus GH48 in complex with a cellobio-derived isofagomine

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