| Molecule Type | amino acid |
| Residue Name (RNME) | 5Z5T |
| Formula | C18H25N5O7 |
| IUPAC InChI Key | ZCSQMTWLMAQPDC-KWBADKCTSA-N |
| IUPAC InChI | InChI=1S/C18H25N5O7/c1-9(16(26)19-4)21-18(28)13(22-17(27)10(2)20-11(3)24)7-12-5-6-15(25)14(8-12)23(29)30/h5-6,8-10,13,25H,7H2,1-4H3,(H,19,26)(H,20,24)(H,21,28)(H,22,27)/t9-,10-,13-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccc(c(c1)[N+](=O)=[O-])O)C |
| Number of atoms | 55 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 721637 |
| 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 | 0:08:02 (hh:mm:ss) |
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