MUP4Y18ZQ5 | C14H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SGGJ
FormulaC14H16N2O3
IUPAC InChI Key
XZECNVJPYDPBAM-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17)/t13-/m0/s1
IUPAC Name
methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Common NameMUP4Y18ZQ5
Canonical SMILES (Daylight)
COC(=O)[C@@H](NC(=O)C)Cc1c[nH]c2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323280
ChemSpider ID92440
ChEMBL ID 1276128
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, 6:18:14 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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