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- ChemComp-GBE: 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GBE
NameName: 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid

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Chemical information

Composition
Formula: C15H30N2O9S / Number of atoms: 57 / Formula weight: 414.472 / Formal charge: 0
Others

3vio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VIO
History
Create componentOct 20, 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 12.01O=S(=O)(O)CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2
CACTVS 3.370OC[CH]1O[CH](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.2C1CN(CCN1CCCS(=O)(=O)O)CCOC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.2C1CN(CCN1CCCS(=O)(=O)O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C15H30N2O9S/c18-10-11-12(19)13(20)14(21)15(26-11)25-8-7-17-5-3-16(4-6-17)2-1-9-27(22,23)24/h11-15,18-21H,1-10H2,(H,22,23,24)/t11-,12-,13+,14-,15-/m1/s1

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InChIKey

InChI 1.03DAJNLGJHGLHERP-UXXRCYHCSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
OpenEye OEToolkits 1.7.23-[4-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethyl]piperazin-1-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-3vio:
Crystal structure of beta-glucosidase from termite Neotermes koshunensis in complex with a new glucopyranosidic product

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