2,3-Dehydro-2-deoxy-N-acetylneuraminicacid | C11H16NO8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)Y4SR
FormulaC11H16NO8
IUPAC InChI Key
JINJZWSZQKHCIP-UFGQHTETSA-N
IUPAC InChI
InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
IUPAC Name
(4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid
Common Name2,3-Dehydro-2-deoxy-N-acetylneuraminicacid
Canonical SMILES (Daylight)
OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
Number of atoms36
Net Charge-1
Forcefieldmultiple
Molecule ID302756
ChemSpider ID58795
ChEMBL ID 96712
PDB hetId DAN
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:58:08 (hh:mm:ss)

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