| Molecule Type | heteromolecule |
| Residue Name (RNME) | 96YO |
| Formula | C42H53N3O67S10 |
| IUPAC InChI Key | YGQIUGQZOOBYLH-QCCROKKNSA-N |
| IUPAC InChI | InChI=1S/C42H73N3O67S10/c46-10-8(44-114(66,67)68)38(97-4(1-93-116(72,73)74)18(10)100-40-26(110-120(84,85)86)14(50)13(49)24(106-40)32(54)55)104-22-16(52)28(112-122(90,91)92)42(108-30(22)34(58)59)102-20-6(3-95-118(78,79)80)98-39(9(12(20)48)45-115(69,70)71)105-23-17(53)27(111-121(87,88)89)41(107-31(23)35(60)61)101-19-5(2-94-117(75,76)77)96-37(7(11(19)47)43-113(63,64)65)103-21-15(51)25(109-119(81,82)83)36(62)99-29(21)33(56)57/h4-31,36-53,62-71H,1-3H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28-,29-,30-,31-,36-,37-,38-,39-,40-,41-,42-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@@H]1[C@@H](NS(O)(O)O)[C@H](O[C@@H]([C@H]1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(O)(O)O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]1O)NS(O)(O)O)O[C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C(=O)O)C(=O)O |
| Number of atoms | 175 |
| Net Charge | -14 |
| Forcefield | multiple |
| Molecule ID | 23589 |
| 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 | 2:31:09 (hh:mm:ss) |
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