| Molecule Type | heteromolecule |
| Residue Name (RNME) | SBLF |
| Formula | C13H19N2O8S |
| IUPAC InChI Key | UHAPOUHSXNLZPW-UBBAUMLNSA-N |
| IUPAC InChI | InChI=1S/C13H20N2O8S/c1-5(17)15-10-7(22-4-9(14)24)2-8(13(20)21)23-12(10)11(19)6(18)3-16/h2,6-7,10-12,16,18-19H,3-4H2,1H3,(H2,14,24)(H,15,17)(H,20,21)/t6-,7+,10-,11-,12-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)OCC(=S)N)C(=O)O)O)O |
| Number of atoms | 43 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1781031 |
| ChEMBL ID | 446723 |
| 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 | 3:04:28 (hh:mm:ss) |
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