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- ChemComp-26Q: N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 26Q
NameName: N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C21H23NO6 / Number of atoms: 51 / Formula weight: 385.41 / Formal charge: 0
Others

4mhs

Type: SACCHARIDE / PDB classification: ATOMS / Three letter code: 26Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MHS
History
Create componentSep 3, 2013
Initial releaseJul 23, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c3ccc(c2ccccc2)cc3
CACTVS 3.385OC[CH]1O[CH](NC(=O)C=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C=CC(=O)NC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)\C=C\c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)/C=C/C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1

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InChIKey

InChI 1.03BXIQZJVUHNZTDW-KLXRIHHNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2E)-3-(biphenyl-4-yl)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-phenylphenyl)prop-2-enamide

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PDB entries

Showing all 1 items

PDB-4mhs:
Crystal structure of Gpb in complex with SUGAR (N-[(2E)-3-(BIPHENYL-4-YL)PROP-2-ENOYL]-BETA-D-GLUCOPYRANOSYLAMINE

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