C12H23N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7FPG
FormulaC12H23N3O3
IUPAC InChI Key
FRIHAKVCHVSROP-NRPADANISA-N
IUPAC InChI
InChI=1S/C12H23N3O3/c1-6-7(2)10(15-9(4)16)12(18)14-8(3)11(17)13-5/h7-8,10H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16)/t7-,8-,10-/m0/s1
IUPAC Name
(2S,3S)-2-acetamido-3-methyl-N-[(2S)-1-methylamino-1-oxopropan-2-yl]pentanamide
Common Name
Canonical SMILES (Daylight)
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)C)C
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1190776
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 Time0:52:39 (hh:mm:ss)

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