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- ChemComp-JZR: hexyl beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: JZR
NameName: hexyl beta-D-glucopyranoside
Synonyms: hexyl beta-D-glucoside; hexyl D-glucoside; hexyl glucoside

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Chemical information

Composition
Formula: C12H24O6 / Number of atoms: 42 / Formula weight: 264.315 / Formal charge: 0
Others

3k22

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: JZR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K22 / Parent comp.: BGC
History
Create componentNov 11, 2009
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 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 / ChemicalBook / CompTox / 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 3.352CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0CCCCCCOC1C(C(C(C(O1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.352CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.0CCCCCCO[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/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03JVAZJLFFSJARQM-RMPHRYRLSA-N

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PDB entries

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