| Molecule Type | heteromolecule |
| Residue Name (RNME) | AOBS |
| Formula | C11H8N2O7S2 |
| IUPAC InChI Key | JCVIJHGFSOEAQT-LURJTMIESA-N |
| IUPAC InChI | InChI=1S/C11H10N2O7S2/c14-9(11(17)18)12-6(10(15)16)5-21-22-8-4-2-1-3-7(8)13(19)20/h1-4,6H,5H2,(H,12,14)(H,15,16)(H,17,18)/t6-/m0/s1 |
| IUPAC Name | |
| Common Name | N-(Carboxycarbonyl)-3-[(2-nitrophenyl)disulfanyl]-L-alanine |
| Canonical SMILES (Daylight) | OC(=O)[C@@H](NC(=O)C(=O)O)CSSc1ccccc1N(=O)=O |
| Number of atoms | 30 |
| Net Charge | -2 |
| Forcefield | multiple |
| Molecule ID | 220495 |
| ChemSpider ID | 28529051 |
| ChEMBL ID | 2030900 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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