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- ChemComp-ETT: 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: ETT
NameName: 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid
Synonyms: 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic

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Chemical information

Composition
Formula: C21H27NO8 / Number of atoms: 57 / Formula weight: 421.441 / Formal charge: 0
Others

3o9k

Type: D-saccharide / PDB classification: ATOMS / Three letter code: ETT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O9K
History
Create componentNov 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationApr 12, 2020
Other modificationJun 11, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify component atom idJul 17, 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 12.01O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C\C=C\c2ccc(cc2)C
CACTVS 3.370CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccc(C)cc2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C=CCC2=C(OC(C(C2O)NC(=O)C)C(C(CO)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)/C=C/CC2=C(O[C@H]([C@@H]([C@H]2O)NC(=O)C)C([C@@H](CO)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1

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InChIKey

InChI 1.03CCPSTGRFUHTVNN-ZSEVYCOTSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic
OpenEye OEToolkits 1.7.0(2R,3R,4S)-3-acetamido-4-hydroxy-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-p

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PDB-3o9k:
Influenza NA in complex with compound 6

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