5-Oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylicacid | C7H6N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T319
FormulaC7H6N2O3S
IUPAC InChI Key
RGEBBPGMCCQSQN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H7N2O3S/c10-5-4(6(11)12)3-8-7-9(5)1-2-13-7/h3-4H,1-2H2,(H,11,12)
IUPAC Name
Common Name5-Oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)[C@H]1C=[N]=C2N(C1=O)CCS2
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID3718
ChemSpider ID1413195
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:

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 Time6:47:19 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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