| Molecule Type | heteromolecule |
| Residue Name (RNME) | O335 |
| Formula | C45H67N19O21S3 |
| IUPAC InChI Key | RMLXKXDDMOWYDK-CZPVRAEBSA-N |
| IUPAC InChI | InChI=1S/C45H69N19O21S3/c46-17-13-87-88-14-27(44(84)85)64-42(82)25(10-33(72)73)62-39(79)22(7-30(49)67)59-40(80)23(8-31(68)69)60-35(75)18(2-1-3-53-45(50)51)55-43(83)26(12-86)63-36(76)19(4-16-11-52-15-54-16)57-38(78)21(6-29(48)66)58-41(81)24(9-32(70)71)61-37(77)20(5-28(47)65)56-34(17)74/h15,17-27,52-53,86H,1-14,46,50-51H2,(H2,47,65)(H2,48,66)(H2,49,67)(H,55,83)(H,56,74)(H,57,78)(H,58,81)(H,59,80)(H,60,75)(H,61,77)(H,62,79)(H,63,76)(H,64,82)(H,68,69)(H,70,71)(H,72,73)(H,84,85)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=[NH2])N)CC(=O)O)CC(=O)N)CC(=O)O)C(=O)O)CC(=O)N)CC(=O)O)CC(=O)N)CC1=[N]=CNC1 |
| Number of atoms | 155 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 307393 |
| 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 | 0:14:06 (hh:mm:ss) |
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