L-Seryl-L-phenylalanine | C12H16N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MPA4
FormulaC12H16N2O4
IUPAC InChI Key
PPQRSMGDOHLTBE-UWVGGRQHSA-N
IUPAC InChI
InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
IUPAC Name
Common NameL-Seryl-L-phenylalanine
Canonical SMILES (Daylight)
OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)N
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298902
ChemSpider ID5373177
ChEMBL ID 3321990
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, 20:46:14 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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