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- ChemComp-IDC: (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroi... -

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Basic information

EntryDatabase: PDB chemical components / ID: IDC
NameName: (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside
Synonyms: 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE; IMIDAZOLE-DERIVED CELLOBIOSE;

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Chemical information

Composition
Formula: C14H22N2O9 / Number of atoms: 47 / Formula weight: 362.332 / Formal charge: 0
Others

8a3h

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: IDC / Model coordinates PDB-ID: 8A3H / Parent comp.: BGC
History
Create componentAug 3, 1999
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 / DrugBank / 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(C2C(O)C(O)c1nccn1C2CO)C3OC(C(O)C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)c3nccn3[CH]2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cn2c(n1)C(C(C(C2CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1

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InChIKey

InChI 1.03CSXOUJBOYXGFCL-OFKZETBZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6R)-2-[[(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[2,1-f]pyridin-6-yl]oxy]-6-

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PDB entries

Showing all 3 items

PDB-1z3w:
Structure of Phanerochaete chrysosporium cellobiohydrolase Cel7D (CBH58) in complex with cellobioimidazole

PDB-2oyl:
Endo-glycoceramidase II from Rhodococcus sp.: cellobiose-like imidazole complex

PDB-8a3h:
Cellobiose-derived imidazole complex of the endoglucanase cel5A from Bacillus agaradhaerens at 0.97 A resolution

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