C18H19N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TP71
FormulaC18H19N3O3S
IUPAC InChI Key
KVRRIYWBMBXQKV-AEGPPILISA-N
IUPAC InChI
InChI=1S/C18H19N3O3S/c1-12-15-14(21(16(12)22)17-19-8-10-25-17)7-9-20(15)18(23)24-11-13-5-3-2-4-6-13/h2-6,8,10,12,14-15H,7,9,11H2,1H3/t12-,14-,15+/m0/s1
IUPAC Name
phenylmethyl (3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
Common Name
Canonical SMILES (Daylight)
O=C(N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C1=[N]=[CH]=CS1)OCc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769307
ChEMBL ID 49731
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 Time3:07:59 (hh:mm:ss)

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