C17H19NO5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)02M8
FormulaC17H19NO5S
IUPAC InChI Key
YARAJXIRAVZFFH-PRSJPOKTSA-N
IUPAC InChI
InChI=1S/C17H19NO5S/c1-3-22-16(20)12-10-24-15(18-12)13(17(21)23-4-2)14(19)11-8-6-5-7-9-11/h5-9,12,18H,3-4,10H2,1-2H3/b15-13+/t12-/m0/s1
IUPAC Name
ethyl (2E,4R)-2-(1-ethoxy-1,3-dioxo-3-phenylpropan-2-ylidene)-1,3-thiazolidine-4-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)/C(=C\1/SC[C@H](N1)C(=O)OCC)/C(=O)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741573
ChEMBL ID 1976619
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 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 Time1:41:45 (hh:mm:ss)

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