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- ChemComp-G28: 5-N-acetyl-4-amino-6-diethyl carboxamide-4,5-dihydro-2H-pyran-2-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: G28
NameName: 5-N-acetyl-4-amino-6-diethyl carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid
Synonyms: 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C13H21N3O5 / Number of atoms: 42 / Formula weight: 299.323 / Formal charge: 0
OthersType: L-saccharide / PDB classification: ATOMS / Three letter code: G28 / Ideal coordinates details: Corina
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationApr 13, 2020
Other modificationJul 3, 2020
Modify synonymsJul 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 12.01C(O)(=O)C1=CC(C(NC(=O)C)C(O1)C(=O)N(CC)CC)N
CACTVS 3.385CCN(CC)C(=O)[CH]1OC(=C[CH](N)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)C1C(C(C=C(O1)C(=O)O)N)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(=O)[C@@H]1OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C

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InChI

InChI 1.03InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1

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InChIKey

InChI 1.03YQUCNOUQEZHVSC-JMJZKYOTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S)-3-(acetylamino)-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S})-3-acetamido-4-azanyl-2-(diethylcarbamoyl)-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2qwg:
THE X-RAY STRUCTURE OF A COMPLEX OF 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID AND A DRUG RESISTANT VARIANT R292K OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE

PDB-2qwj:
THE X-RAY STRUCTURE OF A COMPLEX OF 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID AND A DRUG RESISTANT VARIANT R292K OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE

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