| Molecule Type | heteromolecule |
| Residue Name (RNME) | 06GF |
| Formula | C48H54N10O26S3 |
| IUPAC InChI Key | ZBPQFFPSGHBKSP-VQJXXBPPSA-N |
| IUPAC InChI | InChI=1S/C48H60N10O26S3/c1-17(39(73)57-23(47(81)82)13-37(69)70)51-41(75)21(11-35(65)66)55-43(77)19(9-33(61)62)53-31(59)15-49-45(79)29-7-5-27(86-29)25-3-4-26(85-25)28-6-8-30(87-28)46(80)50-16-32(60)54-20(10-34(63)64)44(78)56-22(12-36(67)68)42(76)52-18(2)40(74)58-24(48(83)84)14-38(71)72/h3-8,17-30H,9-16H2,1-2H3,(H,49,79)(H,50,80)(H,51,75)(H,52,76)(H,53,59)(H,54,60)(H,55,77)(H,56,78)(H,57,73)(H,58,74)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,81,82)(H,83,84)/t17-,18-,19-,20-,21-,22-,23-,24-,25?,26?,27?,28?,29?,30?/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1C=C[C@@H](S1)[C@H]1C=C[C@H](S1)[C@H]1C=C[C@@H](S1)C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)C)CC(=O)O)CC(=O)O |
| Number of atoms | 141 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 351122 |
| 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 | 0:36:05 (hh:mm:ss) |
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