C21H20FN3O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MUAY
FormulaC21H20FN3O7S
IUPAC InChI Key
VLVDKBBBEJJHBL-IIDMSEBBSA-N
IUPAC InChI
InChI=1S/C21H20FN3O7S/c1-8-11(13(24-32-8)12-9(20(30)31-4)6-5-7-10(12)22)16(26)23-14-17(27)25-15(19(28)29)21(2,3)33-18(14)25/h5-7,14-15,18H,1-4H3,(H,23,26)(H,28,29)/t14-,15-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)c1cccc(c1c1noc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)C)F
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1249798
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 Time0:03:39 (hh:mm:ss)

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