| Molecule Type | sugar |
| Residue Name (RNME) | SIA |
| Formula | C11H18NO9 |
| IUPAC InChI Key | SQVRNKJHWKZAKO-KLLIMFATSA-N |
| IUPAC InChI | InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,7-,8-,9-,11+/m1/s1 |
| IUPAC Name | (2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@H]([C@H]1NC(=O)C)O)C(=O)O)O)O |
| Number of atoms | 39 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 353 |
| 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 | 0:52:19 (hh:mm:ss) |
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