Molecule Type | heteromolecule |
Residue Name (RNME) | MYA |
Formula | C35H58N7O17P3S |
IUPAC InChI Key | SJMGRQAXKFTEQS-QSGBVPJFSA-N |
IUPAC InChI | InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21,36H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=[O-])(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)[O-])(C)C)O |
Number of atoms | 121 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 9965 |
PDB hetId | MYA |
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 days, 12:27:14 (hh:mm:ss) |
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