| Molecule Type | amino acid |
| Residue Name (RNME) | LC57 |
| Formula | C17H33N7O4 |
| IUPAC InChI Key | UHHHXCDKKZDQMN-GVXVVHGQSA-N |
| IUPAC InChI | InChI=1S/C17H33N7O4/c1-10(14(26)18-4)23-16(28)13(8-7-9-21-17(19-5)20-6)24-15(27)11(2)22-12(3)25/h10-11,13H,7-9H2,1-6H3,(H,18,26)(H,22,25)(H,23,28)(H,24,27)(H2,19,20,21)/t10-,11-,13-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CN/C(=N\C)/NCCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C |
| Number of atoms | 61 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 721784 |
| Visibility | Public |
| Molecule Tags |
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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 | |||||
| Current Processing State | Completed |
| Total Processing Time | 0:08:11 (hh:mm:ss) |
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