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- ChemComp-22N: (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: 22N
NameName: (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Synonyms: stereomutated oseltamivir carboxylate

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Chemical information

Composition
Formula: C14H24N2O4 / Number of atoms: 44 / Formula weight: 284.351 / Formal charge: 0
Others

4m3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 22N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M3M
History
Create componentAug 23, 2013
Initial releaseFeb 12, 2014
Modify synonymsMar 1, 2021
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 12.01O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(CC)O[C@@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13-/m0/s1

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InChIKey

InChI 1.03NENPYTRHICXVCS-XQQFMLRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.7.6(3R,4S,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4m3m:
Influenza Neuraminidase in complex with a stereomutated analogue of Oseltamivir carboxylate

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