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- ChemComp-9MR: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-gluco... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 9MR
NameName: (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside
Synonyms: CELLOBIOSE-LIKE ISOFAGOMINE; (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucoside;

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Chemical information

Composition
Formula: C12H23NO8 / Number of atoms: 44 / Formula weight: 309.313 / Formal charge: 0
Others

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 9MR / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Parent comp.: BGC
History
Create componentFeb 26, 2007
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Brenda / 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 10.04O(C1C(O)CNCC1CO)C2OC(C(O)C(O)C2O)CO
CACTVS 3.341OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)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](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)O)O)CO

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InChI

InChI 1.03InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1

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InChIKey

InChI 1.03LEOSSOWHBSKZSO-WUYFHPBOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-2oyk:
Endo-glycoceramidase II from Rhodococcus sp.: cellobiose-like isofagomine complex

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

PDB-3rx7:
Structure of AaCel9A in complex with cellotetraose-like isofagomine

PDB-3rx8:
structure of AaCel9A in complex with cellobiose-like isofagomine

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

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