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- BIRD-PRD_900062: beta-isoacarbose -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900062
StatusStatus: REF ONLY
Namebeta-isoacarbose

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BIRD information

TypeOligosaccharide / Inhibitor
Details
  • oligosaccharide
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C25H43NO18 / Formula weight: 645.605
OthersType: saccharide
History
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 10.04O(CC1OC(O)C(O)C(O)C1O)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)CO
CACTVS 3.341C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC[CH]3O[CH](O)[CH](O)[CH](O)[CH]3O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH]( O)[CH](O)[CH]4O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C @@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O) O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO

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InChI

InChI 1.03InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40- 5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,19-,20-,21-,22-,23 -,24+,25-/m1/s1

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InChIKey

InChI 1.03FZLCJZILHGFQLM-PISLJJGOSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-( hydroxymethyl)-1-cyclohex-2-enyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-te trol

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PDB entries

Showing all 1 items

PDB-1xcx:
Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts

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