| Molecule Type | sugar |
| Residue Name (RNME) | WHKZ |
| Formula | C24H29N2O53S11 |
| IUPAC InChI Key | DNQTXRXFJDDKHE-RIPUSXPYSA-N |
| IUPAC InChI | InChI=1S/C24H44N2O53S11/c27-20(28)16-12(13(75-86(49,50)51)18(78-89(58,59)60)23(71-16)68-8-4(25-80(31,32)33)1-64-5(2-65-82(37,38)39)9(8)73-84(43,44)45)70-22-7(26-81(34,35)36)11(10(74-85(46,47)48)6(67-22)3-66-83(40,41)42)69-24-19(79-90(61,62)63)15(77-88(55,56)57)14(76-87(52,53)54)17(72-24)21(29)30/h4-19,22-26,31-36H,1-3H2,(H,27,28)(H,29,30)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OS(=O)(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]1[C@@H](NS(O)(O)O)[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]2[C@H](CO[C@@H]([C@H]2OS(=O)(=O)O)COS(=O)(=O)O)NS(O)(O)O)C(=O)O)O[C@@H]([C@H]1OS(=O)(=O)O)COS(=O)(=O)O)C(=O)O |
| Number of atoms | 119 |
| Net Charge | -11 |
| Forcefield | multiple |
| Molecule ID | 34735 |
| 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 | 0:22:28 (hh:mm:ss) |
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