| Molecule Type | amino acid |
| Residue Name (RNME) | ZYDM |
| Formula | C21H37N5O10 |
| IUPAC InChI Key | DGHNRTJCEHNLRL-NDNDSFEESA-N |
| IUPAC InChI | InChI=1S/C21H37N5O10/c1-8(18(32)22-6)24-20(34)14(26-19(33)9(2)23-11(4)28)10(3)35-21-15(25-12(5)29)17(31)16(30)13(7-27)36-21/h8-10,13-17,21,27,30-31H,7H2,1-6H3,(H,22,32)(H,23,28)(H,24,34)(H,25,29)(H,26,33)/t8-,9-,10+,13-,14-,15-,16-,17-,21-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@@H]1O[C@H](O[C@@H]([C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)C)[C@H]([C@@H]([C@H]1O)O)NC(=O)C |
| Number of atoms | 73 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 721794 |
| 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 | 0:08:07 (hh:mm:ss) |
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