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- ChemComp-HZB: (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZB
NameName: (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol

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Chemical information

Composition
Formula: C11H20O9 / Number of atoms: 40 / Formula weight: 296.271 / Formal charge: 0
Others

6qe8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QE8
History
Create componentJan 7, 2019
Initial releaseJun 5, 2019
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

CACTVS 3.385O[CH]1CO[CH](O[CH]2C[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C(C(C(C(C1OC2C(C(C(CO2)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CO[C@@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6C1[C@H]([C@@H]([C@H](C([C@@H]1O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O

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InChI

InChI 1.03InChI=1S/C11H20O9/c12-3-1-5(8(16)9(17)6(3)14)20-11-10(18)7(15)4(13)2-19-11/h3-18H,1-2H2/t3-,4-,5-,6?,7+,8+,9+,10-,11+/m1/s1

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InChIKey

InChI 1.03SGBDCDJBWZGHGQ-VBGDNJFTSA-N

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PDB entries

Showing all 1 items

PDB-6qe8:
Crystal structure of Aspergillus niger GH11 endoxylanase XynA in complex with xylobiose epoxide activity based probe

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