Methyl{(5S)-4-[(4-methylphenyl)amino]-2-oxo-2,5-dihydro-1,3-thiazol-5-ylacetate | C13H14N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RTNL
FormulaC13H14N2O3S
IUPAC InChI Key
NJXRGDXDKUBOIX-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C13H14N2O3S/c1-8-3-5-9(6-4-8)14-12-10(7-11(16)18-2)19-13(17)15-12/h3-6,10H,7H2,1-2H3,(H,14,15,17)/t10-/m0/s1
IUPAC Name
Common NameMethyl{(5S)-4-[(4-methylphenyl)amino]-2-oxo-2,5-dihydro-1,3-thiazol-5-ylacetate
Canonical SMILES (Daylight)
COC(=O)C[C@@H]1SC(=O)N/C/1=N\c1ccc(cc1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248028
ChemSpider ID613045
ChEMBL ID 1573863
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) >500 500 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 Time2 days, 14:08:50 (hh:mm:ss)

ATB Pipeline Setting

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