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- ChemComp-BW3: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: BW3
NameName: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms: Ethyl alpha-D-glucopyranoside

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Chemical information

Composition
Formula: C8H16O6 / Number of atoms: 30 / Formula weight: 208.209 / Formal charge: 0
Others

7vl2

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: BW3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VL2
History
Create componentMar 29, 2022
Initial releaseApr 6, 2022
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCOC1C(C(C(C(O1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1

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InChIKey

InChI 1.03WYUFTYLVLQZQNH-CBQIKETKSA-N

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PDB entries

Showing all 1 items

PDB-7vl2:
The complex structure of beta-1,2-glucosyltransferase from Ignavibacterium album with ethyl alpha-D-Glucoside

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