(3R,4R)-4-Amino-1-[isopropyl(methyl)carbamoyl]-3-pyrrolidinecarboxylicacid | C10H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RR9R
FormulaC10H19N3O3
IUPAC InChI Key
NGXNCYYHDQFKPL-SFYZADRCSA-N
IUPAC InChI
InChI=1S/C10H19N3O3/c1-6(2)12(3)10(16)13-4-7(9(14)15)8(11)5-13/h6-8H,4-5,11H2,1-3H3,(H,14,15)/t7-,8+/m1/s1
IUPAC Name
Common Name(3R,4R)-4-Amino-1-[isopropyl(methyl)carbamoyl]-3-pyrrolidinecarboxylicacid
Canonical SMILES (Daylight)
OC(=O)[C@H]1[C@H](CN(C1)C(=O)N(C(C)C)C)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304033
ChemSpider ID23117314
ChEMBL ID 19296
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:27:46 (hh:mm:ss)

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Calculated Solvation Free Energy

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