C17H25N4O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)03EK
FormulaC17H25N4O7S
IUPAC InChI Key
WKDLYKCEALYHGQ-RBQWDTSBSA-N
IUPAC InChI
InChI=1S/C17H27N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7H2,1-2,18H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/t8-,11+,12-,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CC(=O)N[C@H](C(=[O-])O)CCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=[O-])O)(C)C
Number of atoms54
Net Charge-1
Forcefieldmultiple
Molecule ID336067
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 Time0:53:58 (hh:mm:ss)

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