C315H475N92O106S11 | MD Topology | NMR | X-Ray

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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.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeamino acid
Residue Name (RNME)SEAA
FormulaC315H475N92O106S11
IUPAC InChI Key
GSPANVVNRRNRNQ-IFPMODCSSA-N
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC(=O)O)N)CC(=O)N)CO)Cc4ccc(cc4)O)CCC(=O)O)CSSC[C@@H]4NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CC(C)C)CC(=O)N)CC(C)C)C(=O)N[C@@H](CCCC[NH3])C=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CC(=O)O)CC(=O)O)CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(=O)N)CCCC[NH3])CCC(=O)O)Cc3ccccc3)CCC(=O)O)CC(C)C)CC(=O)O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CCCC[NH3])C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)Cc2ccccc2)CCC(=O)N)CCCC[NH3])CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)[C@H](O)C)C)CC(=O)O)CO)CCCC[NH3])C(C)C)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=[NH2])N)C=O)Cc1ccc(cc1)O)[C@H](O)C)[C@H](O)C)CS)CO)CCCNC(=[NH2])N
Number of atoms999
Net Charge-2
Forcefieldmultiple
Molecule ID604243
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

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)