| Molecule Type | sugar |
| Residue Name (RNME) | VEHA |
| Formula | C28H35N2O49S9 |
| IUPAC InChI Key | JDHZTKGJTDUONP-GVKMVFIOSA-N |
| IUPAC InChI | InChI=1S/C28H44N2O49S9/c1-6(31)29-8-3-64-9(4-65-80(37,38)39)13(73-82(43,44)45)12(8)68-27-22(78-87(58,59)60)17(75-84(49,50)51)16(20(71-27)24(33)34)70-26-11(30-7(2)32)15(14(74-83(46,47)48)10(67-26)5-66-81(40,41)42)69-28-23(79-88(61,62)63)19(77-86(55,56)57)18(76-85(52,53)54)21(72-28)25(35)36/h8-23,26-28H,3-5H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)(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)/t8-,9+,10+,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,26-,27+,28+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC(=O)N[C@H]1[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)NC(=O)C)C(=O)O)O[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O |
| Number of atoms | 123 |
| Net Charge | -9 |
| Forcefield | multiple |
| Molecule ID | 34741 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 0:51:25 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
