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- ChemComp-QJN: (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJN
NameName: (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol

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Chemical information

Composition
Formula: C20H38O10 / Number of atoms: 68 / Formula weight: 438.51 / Formal charge: 0
Others

6yqc

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YQC
History
Create componentJun 18, 2020
Initial releaseFeb 10, 2021
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 3.385CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
OpenEye OEToolkits 2.0.7CCCCCCCOC1C(OC(C(C1O)O)OC2C(C(CC(C2O)O)O)CO)CO

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SMILES CANONICAL

CACTVS 3.385CCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]2CO
OpenEye OEToolkits 2.0.7CCCCCCCO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O)O)O)CO)CO

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InChI

InChI 1.03InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1

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InChIKey

InChI 1.03JXHBWOMWKSCDSB-ZXVXKJDSSA-N

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PDB entries

Showing all 1 items

PDB-6yqc:
Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor

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