Benzyl3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate | C13H13NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z2O6
FormulaC13H13NO5
IUPAC InChI Key
UGCBVSDSTGUPBC-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C13H13NO5/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h1-5,10H,6-8H2,(H,14,17)/t10-/m0/s1
IUPAC Name
phenylmethyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate
Common NameBenzyl3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate
Canonical SMILES (Daylight)
N1C(=O)OC(=O)[C@@H]1CCC(=O)OCc1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID303896
ChemSpider ID7989644
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:56:42 (hh:mm:ss)

ATB Pipeline Setting

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