L-Tryptophyl-L-tryptophyl-L-tryptophan | C33H32N6O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q3FS
FormulaC33H32N6O4
IUPAC InChI Key
KRCAKIVDAFTTGJ-ARVREXMNSA-N
IUPAC InChI
InChI=1S/C33H32N6O4/c34-25(13-19-16-35-26-10-4-1-7-22(19)26)31(40)38-29(14-20-17-36-27-11-5-2-8-23(20)27)32(41)39-30(33(42)43)15-21-18-37-28-12-6-3-9-24(21)28/h1-12,16-18,25,29-30,35-37H,13-15,34H2,(H,38,40)(H,39,41)(H,42,43)/t25-,29-,30-/m0/s1
IUPAC Name
Common NameL-Tryptophyl-L-tryptophyl-L-tryptophan
Canonical SMILES (Daylight)
O=C([C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
Number of atoms75
Net Charge0
Forcefieldmultiple
Molecule ID331547
ChemSpider ID23257174
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time0:04:15 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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