(2S,4S)-2-[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1,3-thiazinane-4-carboxylicacid | C12H16N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7NW6
FormulaC12H16N2O4S
IUPAC InChI Key
ZLIAWSCQKUNLSI-KWQFWETISA-N
IUPAC InChI
InChI=1S/C12H16N2O4S/c1-6-10(16)9(7(5-15)4-13-6)11-14-8(12(17)18)2-3-19-11/h4,8,11,14-16H,2-3,5H2,1H3,(H,17,18)/t8-,11-/m0/s1
IUPAC Name
Common Name(2S,4S)-2-[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1,3-thiazinane-4-carboxylicacid
Canonical SMILES (Daylight)
OCC1=[CH]=[N]=C(C(=C1[C@@H]1SCC[C@H](N1)C(=O)O)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338055
ChemSpider ID34987499
ChEMBL ID 2104778
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 day, 1:40:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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