N(6)-(2-carboxyethyl)-L-lysine | C9H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AXHX
FormulaC9H18N2O4
IUPAC InChI Key
SPBWCBIQZFYDOE-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)/t7-/m0/s1
IUPAC Name
(2S)-2-amino-6-(2-carboxyethylamino)hexanoic acid
Common NameN(6)-(2-carboxyethyl)-L-lysine
Canonical SMILES (Daylight)
OC(=O)CCNCCCC[C@@H](C(=O)O)N
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID299085
ChemSpider ID9416464
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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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 Time20:08:14 (hh:mm:ss)

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