| Molecule Type | amino acid |
| Residue Name (RNME) | Q4IU |
| Formula | C50H84N14O19 |
| IUPAC InChI Key | UCDMBDPNLUCDMR-OPRDKQEVSA-N |
| IUPAC InChI | InChI=1S/C50H84N14O19/c1-19(51)37(69)52-22(4)40(72)59-33(27(9)65)46(78)56-20(2)38(70)53-23(5)42(74)61-35(29(11)67)48(80)63-17-13-15-31(63)44(76)55-25(7)41(73)60-34(28(10)66)47(79)57-21(3)39(71)54-24(6)43(75)62-36(30(12)68)49(81)64-18-14-16-32(64)45(77)58-26(8)50(82)83/h19-36,65-68H,13-18,51H2,1-12H3,(H,52,69)(H,53,70)(H,54,71)(H,55,76)(H,56,78)(H,57,79)(H,58,77)(H,59,72)(H,60,73)(H,61,74)(H,62,75)(H,82,83)/t19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)C)C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)[C@H](O)C)C)C)[C@H](O)C |
| Number of atoms | 167 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 367099 |
| 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 | 0:18:08 (hh:mm:ss) |
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