C23H28N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)Y7V9
FormulaC23H28N4O4
IUPAC InChI Key
SSGWRAXNGFNJQX-AVYPCKFXSA-N
IUPAC InChI
InChI=1S/C23H28N4O4/c1-14(21(29)24-4)26-23(31)20(27-22(30)15(2)25-16(3)28)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-15,20H,1-4H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)/t14-,15-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(cc1)c1ccccc1)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID515982
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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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 Time0:06:08 (hh:mm:ss)

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