| Molecule Type | sugar |
| Residue Name (RNME) | _U8K |
| Formula | C36H47N3O58S9 |
| IUPAC InChI Key | GOUCYGHNCMLYIJ-VIOJPDFCSA-N |
| IUPAC InChI | InChI=1S/C36H65N3O58S9/c40-10-7(37-98(54,55)56)31(53)84-4(1-81-101(63,64)65)17(10)87-35-24(96-105(75,76)77)15(45)20(26(93-35)29(49)50)90-33-9(39-100(60,61)62)12(42)19(6(86-33)3-83-103(69,70)71)89-36-25(97-106(78,79)80)16(46)21(27(94-36)30(51)52)91-32-8(38-99(57,58)59)11(41)18(5(85-32)2-82-102(66,67)68)88-34-23(95-104(72,73)74)14(44)13(43)22(92-34)28(47)48/h4-27,31-46,53-62H,1-3H2,(H,47,48)(H,49,50)(H,51,52)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24-,25-,26-,27-,31+,32-,33-,34-,35-,36-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@H]1[C@H](O[C@@H]2O[C@@H](C(=[O-])O)[C@H]([C@@H]([C@H]2O[S@@](=O)(=[O-])O)O)O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]2NS(O)(O)[O-])O)O[C@@H]2O[C@@H](C(=[O-])O)[C@H]([C@@H]([C@H]2O[S@](=O)(=[O-])O)O)O)[C@@H](CO[S@@](=O)(=[O-])O)O[C@@H]([C@@H]1NS(O)(O)[O-])O[C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O[S@](=O)(=[O-])O)O[C@@H]1[C@@H](CO[S@](=O)(=[O-])O)O[C@@H]([C@@H]([C@H]1O)NS(O)(O)[O-])O)C(=O)[O-] |
| Number of atoms | 153 |
| Net Charge | -12 |
| Forcefield | multiple |
| Molecule ID | 15860 |
| 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 | 1:27:17 (hh:mm:ss) |
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