| Molecule Type | heteromolecule |
| Residue Name (RNME) | UV0Z |
| Formula | C56H58N10O26S5 |
| IUPAC InChI Key | DKHOMFPMOBTOGX-JGTFUHEQSA-N |
| IUPAC InChI | InChI=1S/C56H58N10O26S5/c1-21(47(81)65-27(55(89)90)17-45(77)78)59-49(83)25(15-43(73)74)63-51(85)23(13-41(69)70)61-39(67)19-57-53(87)37-11-9-35(96-37)33-7-5-31(94-33)29-3-4-30(93-29)32-6-8-34(95-32)36-10-12-38(97-36)54(88)58-20-40(68)62-24(14-42(71)72)52(86)64-26(16-44(75)76)50(84)60-22(2)48(82)66-28(56(91)92)18-46(79)80/h3-12,21-28H,13-20H2,1-2H3,(H,57,87)(H,58,88)(H,59,83)(H,60,84)(H,61,67)(H,62,68)(H,63,85)(H,64,86)(H,65,81)(H,66,82)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,89,90)(H,91,92)/t21-,22+,23-,24-,25-,26+,27-,28+/m0/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)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(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 | 155 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 351123 |
| 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 | 0:58:11 (hh:mm:ss) |
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