| Molecule Type | amino acid |
| Residue Name (RNME) | J2ZR |
| Formula | C15H29N5O5 |
| IUPAC InChI Key | CGDLYCYMQNTABB-QSFUFRPTSA-N |
| IUPAC InChI | InChI=1S/C15H29N5O5/c1-8(13(23)17-4)19-15(25)12(6-5-11(22)7-16)20-14(24)9(2)18-10(3)21/h8-9,11-12,22H,5-7,16H2,1-4H3,(H,17,23)(H,18,21)(H,19,25)(H,20,24)/t8-,9-,11-,12-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3+]C[C@H](CC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)O |
| Number of atoms | 54 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 721643 |
| 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 | 0:10:06 (hh:mm:ss) |
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