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- ChemComp-LVO: 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: LVO
NameName: 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic acid
Synonyms: 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic

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Chemical information

Composition
Formula: C21H36N4O8 / Number of atoms: 69 / Formula weight: 472.533 / Formal charge: 0
Others

3ti4

Type: D-saccharide / PDB classification: ATOMS / Three letter code: LVO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TI4
History
Create componentSep 7, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 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(OCC(O)C(OC)C1OC(=CC(NC(=[N@H])N)C1NC(=O)C)C(=O)O)CCCCCCC
CACTVS 3.370CCCCCCCC(=O)OC[CH](O)[CH](OC)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2CCCCCCCC(=O)OCC(C(C1C(C(C=C(O1)C(=O)O)NC(=N)N)NC(=O)C)OC)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](COC(=O)CCCCCCC)O)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1

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InChIKey

InChI 1.03UKTIJASCFRNWCB-RMIBSVFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic
OpenEye OEToolkits 1.7.2(2R,3R,4S)-3-acetamido-4-carbamimidamido-2-[(1R,2R)-1-methoxy-3-octanoyloxy-2-oxidanyl-propyl]-3,4-dihydro-2H-pyran-6-c

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PDB entries

Showing all 2 items

PDB-3ti4:
Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with laninamivir octanoate

PDB-3tib:
Crystal structure of 1957 pandemic H2N2 neuraminidase complexed with laninamivir octanoate

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