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- ChemComp-49A: 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 49A
NameName: 4,9-amino-2,4-deoxy-2,3-dehydro-N-acetyl-neuraminic acid

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Chemical information

Composition
Formula: C11H19N3O6 / Number of atoms: 39 / Formula weight: 289.285 / Formal charge: 0
Others

1f8e

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 49A / Model coordinates PDB-ID: 1F8E
History
Create componentJul 26, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
External linksUniChem / ChemSpider / Nikkaji / 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 10.04O=C(O)C=1OC(C(O)C(O)CN)C(NC(=O)C)C(C=1)N
CACTVS 3.341CC(=O)N[CH]1[CH](N)C=C(O[CH]1[CH](O)[CH](O)CN)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

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InChIKey

InChI 1.03XDWUALXMEIYOQM-UFGQHTETSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(acetylamino)-4,9-diamino-2,6-anhydro-3,4,5,9-tetradeoxy-D-glycero-D-galacto-non-2-enonic acid
OpenEye OEToolkits 1.5.0(4S,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-amino-1,2-dihydroxy-propyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1f8e:
Native Influenza Neuraminidase in Complex with 4,9-diamino-2-deoxy-2,3-dehydro-N-acetyl-neuraminic Acid

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