| Molecule Type | heteromolecule |
| Residue Name (RNME) | GKD1 |
| Formula | C35H50N10O16 |
| IUPAC InChI Key | HBHOERVMAWJIDP-QKTARDBHSA-N |
| IUPAC InChI | InChI=1S/C35H50N10O16/c1-15(48)28-35(61)38-9-8-26(52)39-21(12-27(53)54)32(58)41-19(10-16-2-4-17(49)5-3-16)30(56)42-20(11-25(37)51)31(57)44-22(13-46)33(59)40-18(6-7-24(36)50)29(55)43-23(14-47)34(60)45-28/h2-5,15,18-23,28,46-49H,6-14H2,1H3,(H2,36,50)(H2,37,51)(H,38,61)(H,39,52)(H,40,59)(H,41,58)(H,42,56)(H,43,55)(H,44,57)(H,45,60)(H,53,54)/t15-,18+,19-,20-,21+,22+,23-,28+/m1/s1 |
| IUPAC Name | 2-[(2S,5R,8R,11S,14S,17R,20S)-8-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20-(1-hydroxyethyl)-11,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-2-yl]acetic acid |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@@H]1NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CO)[C@H](O)C)CC(=O)O |
| Number of atoms | 111 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 867144 |
| 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 | 0:12:35 (hh:mm:ss) |
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