L-Tryptophan | C11H12N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I8MD
FormulaC11H12N2O2
IUPAC InChI Key
QIVBCDIJIAJPQS-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
IUPAC Name
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
Common NameL-Tryptophan
Canonical SMILES (Daylight)
OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID1572396
ChemSpider ID6066
ChEMBL ID 54976
PDB hetId TRP
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 Time2:34:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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