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- ChemComp-QE8: (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R... -

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Basic information

EntryDatabase: PDB chemical components / ID: QE8
NameName: (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol

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Chemical information

Composition
Formula: C14H26O9 / Number of atoms: 49 / Formula weight: 338.351 / Formal charge: 0
Others

6zbm

Type: non-polymer / PDB classification: HETAIN / Three letter code: QE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZBM
History
Create componentJun 10, 2020
Initial releaseApr 28, 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 3.385OC[CH]1C[CH](OC[CH]2[CH](O)C[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C1C(C(C(C(C1OCC2C(CC(C(C2O)O)O)O)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1C[C@H](OC[C@H]2[C@H](O)C[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC[C@H]2[C@@H](C[C@H]([C@H]([C@@H]2O)O)O)O)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C14H26O9/c15-3-5-1-9(13(21)14(22)10(5)18)23-4-6-7(16)2-8(17)12(20)11(6)19/h5-22H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14+/m1/s1

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InChIKey

InChI 1.03MMLZDIWCSZCWBQ-JKSPTNTFSA-N

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PDB entries

Showing all 1 items

PDB-6zbm:
Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor

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