| Molecule Type | sugar |
| Residue Name (RNME) | K2U3 |
| Formula | C64H124N10O43 |
| IUPAC InChI Key | MIAOVNSGNZDYNA-LZKYOULSSA-N |
| IUPAC InChI | InChI=1S/C64H124N10O43/c1-13(85)73-33-44(96)53(23(11-83)107-64(33)117-54-24(12-84)108-63(34(45(54)97)74-14(2)86)116-52-22(10-82)106-61(32(72)43(52)95)114-48-18(6-78)101-57(27(67)39(48)91)109-46-16(4-76)99-55(98)25(65)37(46)89)115-62-31(71)42(94)51(21(9-81)105-62)113-60-30(70)41(93)50(20(8-80)104-60)112-59-29(69)40(92)49(19(7-79)103-59)111-58-28(68)38(90)47(17(5-77)102-58)110-56-26(66)36(88)35(87)15(3-75)100-56/h15-64,75-84,87-98H,3-12H2,1-2,65-72H3,(H,73,85)(H,74,86)/t15-,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@@H]1O[C@H](O[C@@H]2[C@H](CO)O[C@@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@H](CO)O[C@@H]([C@@H]([C@@H]2O)[NH3+])O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@@H]2O)[NH3+])O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1[NH3+])O)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@H]1[NH3+])O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1[NH3+])O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1[NH3+])O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)NC(=O)C |
| Number of atoms | 241 |
| Net Charge | 8 |
| Forcefield | multiple |
| Molecule ID | 24050 |
| 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 | 3:37:46 (hh:mm:ss) |
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