L-Valyl-L-proline | C10H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SQXS
FormulaC10H18N2O3
IUPAC InChI Key
GIAZPLMMQOERPN-YUMQZZPRSA-N
IUPAC InChI
InChI=1S/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)/t7-,8-/m0/s1
IUPAC Name
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
Common NameL-Valyl-L-proline
Canonical SMILES (Daylight)
CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)N)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231130
ChemSpider ID8012993
ChEMBL ID 439762
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 Time23:07:07 (hh:mm:ss)

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