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- ChemComp-26R: N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-gluco... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26R
NameName: N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C19H29NO6 / Number of atoms: 55 / Formula weight: 367.437 / Formal charge: 0
Others

4mi3

Type: SACCHARIDE / PDB classification: ATOMS / Three letter code: 26R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MI3
History
Create componentSep 3, 2013
Initial releaseJul 23, 2014
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 12.01O=C(NC1OC(C(O)C(O)C1O)CO)C(C)Cc2ccc(cc2)C(C)C
CACTVS 3.385CC(C)c1ccc(C[CH](C)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)CC(C)C(=O)NC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(C[C@@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 1.7.6C[C@H](Cc1ccc(cc1)C(C)C)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C19H29NO6/c1-10(2)13-6-4-12(5-7-13)8-11(3)18(25)20-19-17(24)16(23)15(22)14(9-21)26-19/h4-7,10-11,14-17,19,21-24H,8-9H2,1-3H3,(H,20,25)/t11-,14-,15-,16+,17-,19-/m1/s1

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InChIKey

InChI 1.03HJOFLVJJICDECE-YMZRVSMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.6(2R)-N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-methyl-3-(4-propan-2-ylphenyl)propanamide

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PDB entries

Showing all 1 items

PDB-4mi3:
Crystal structure of Gpb in complex with SUGAR (N-{(2R)-2-METHYL-3-[4-(PROPAN-2-YL)PHENYL]PROPANOYL}-BETA-D-GLUCOPYRANOSYLAMINE) (S21)

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