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- ChemComp-4AM: 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 4AM
NameName: 4-amino-2-deoxy-2,3-dehydro-N-acetyl-neuraminic acid / Synonyms: 4-amino-Neu5Ac2en

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Chemical information

Composition
Formula: C11H18N2O7 / Number of atoms: 38 / Formula weight: 290.27 / Formal charge: 0
Others

2qwd

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 4AM / Model coordinates PDB-ID: 2QWD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationApr 12, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)CO)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)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)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)CO)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](CO)O)O)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

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InChIKey

InChI 1.03NKENBBIXEGPQLS-UFGQHTETSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-1f8c:
Native Influenza Neuraminidase in Complex with 4-amino-2-deoxy-2,3-dehydro-N-neuraminic Acid

PDB-2qwd:
THE X-RAY STRUCTURE OF A COMPLEX OF 4-AMINO-NEU5AC2EN AND A DRUG RESISTANT VARIANT R292K OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE

PDB-8gfm:
Crystal structure of soluble lytic transglycosylase Cj0843 of Campylobacter jejuni in complex with zanamivir amine inhibitor

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