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- ChemComp-3CM: 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 3CM
NameName: 3-cyclohexylpropyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Synonyms: CYMAL-3

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Chemical information

Composition
Formula: C21H38O11 / Number of atoms: 70 / Formula weight: 466.52 / Formal charge: 0
Others

2hza

Type: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: 3CM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2HZA
History
Create componentAug 9, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / CompTox / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O(CCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
CACTVS 3.370OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C1CCC(CC1)CCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0C1CCC(CC1)CCCO[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/C21H38O11/c22-9-12-14(24)15(25)17(27)21(30-12)32-19-13(10-23)31-20(18(28)16(19)26)29-8-4-7-11-5-2-1-3-6-11/h11-28H,1-10H2/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1

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InChIKey

InChI 1.03FDBLAHXBTQUZSM-ZESVGKPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-cyclohexylpropyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.0(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(3-cyclohexylpropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 3 items

PDB-2hza:
Nickel-bound full-length Escherichia coli NikR

PDB-3od2:
E. coli NikR soaked with excess nickel ions

PDB-4ftw:
Crystal structure of a carboxyl esterase N110C/L145H at 2.3 angstrom resolution

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