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- ChemComp-26Y: N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyrano... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26Y
NameName: N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C18H25NO6 / Number of atoms: 50 / Formula weight: 351.394 / Formal charge: 0
Others

4mic

Type: SACCHARIDE / PDB classification: ATOMS / Three letter code: 26Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MIC
History
Create componentSep 4, 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\c2ccc(cc2)C(C)C
CACTVS 3.385CC(C)c1ccc(C=CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)C=CC(=O)NC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)/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/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1

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InChIKey

InChI 1.03OPYZIUIJGFRFFX-AWRGUQPNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4mic:
Crystal structure of Gpb in complex with SUGAR (N-{(2E)-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENOYL}-BETA-D-GLUCOPYRANOSYLAMINE) (S6)

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