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- ChemComp-MA5: 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: MA5
NameName: 2-(6-(2-cyclohexylethoxy)-tetrahydro-4,5-dihydroxy-2(hydroxymethyl)-2H-pyran-3-yloxy)-tetrahydro-6(hydroxymethyl)-2H-py
Synonyms: CYCLOHEXYLETHYL-BETA-D-MALTOSIDE

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Chemical information

Composition
Formula: C20H36O11 / Number of atoms: 67 / Formula weight: 452.493 / Formal charge: 0
Others

2azn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MA5 / Model coordinates PDB-ID: 2AZN
History
Create componentOct 19, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O(CCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1CCC(CC1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H36O11/c21-8-11-13(23)14(24)16(26)20(29-11)31-18-12(9-22)30-19(17(27)15(18)25)28-7-6-10-4-2-1-3-5-10/h10-27H,1-9H2/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1

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InChIKey

InChI 1.03RHXPDNGQJSXOMW-OIIXUNCGSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-cyclohexylethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-cyclohexylethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 2 items

PDB-2azn:
X-RAY Structure of 2,5-diamino-6-ribosylamino-4(3h)-pyrimidinone 5-phosphate reductase

PDB-3kcu:
Structure of formate channel

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