| Molecule Type | heteromolecule |
| Residue Name (RNME) | 9VC4 |
| Formula | C9H13N3O3S |
| IUPAC InChI Key | UHGAIZWLKZXPHI-GKROBHDKSA-N |
| IUPAC InChI | InChI=1S/C9H13N3O3S/c10-7-1-2-12(9(14)11-7)8-3-6(16)5(4-13)15-8/h1-2,5-6,8,13,16H,3-4,10H2/t5-,6+,8-/m1/s1 |
| IUPAC Name | 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@H](C[C@@H]1S)N1C=CC(=[N]=[C]1=O)N |
| Number of atoms | 29 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 144327 |
| ChEMBL ID | 445703 |
| 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 | 5 days, 1:49:02 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
