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- ChemComp-0LP: 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LP
NameName: 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
Synonyms: 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid

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Chemical information

Composition
Formula: C20H25NO8 / Number of atoms: 54 / Formula weight: 407.414 / Formal charge: 0
Others

4gb1

Type: L-saccharide / PDB classification: ATOMS / Three letter code: 0LP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GB1
History
Create componentAug 16, 2012
Initial releaseSep 21, 2012
Other modificationApr 12, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 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 12.01CC(=O)NC1C(O)C(=C(OC1C(O)C(O)CO)C(O)=O)C[C@H]=Cc2ccccc2
CACTVS 3.385CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=Cc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385CC(=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/c2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H](C(=C(O[C@H]1[C@H]([C@@H](CO)O)O)C(=O)O)C/C=C/c2ccccc2)O

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InChI

InChI 1.03InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28)/b8-5+/t14-,15-,16+,17+,19-/m1/s1

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InChIKey

InChI 1.03LRXKGKMIXXSWGY-KXNCHKOWSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S})-3-acetamido-4-oxidanyl-5-[(~{E})-3-phenylprop-2-enyl]-2-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]-

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PDB entries

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PDB-4gb1:
Synthesis and Evaluation of Novel 3-C-alkylated-Neu5Ac2en Derivatives as Probes of Influenza Virus Sialidase 150-loop flexibility

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