Molecule Type | heteromolecule |
Residue Name (RNME) | E37L |
Formula | C27H28N2O5 |
IUPAC InChI Key | OACUXIVGLLCILS-ZEQRLZLVSA-N |
IUPAC InChI | InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1 |
IUPAC Name | phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate |
Common Name | Nalpha-[(Benzyloxy)carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-phenyl-2-butanyl]-L-phenylalaninamide |
Canonical SMILES (Daylight) | OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1 |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313931 |
ChemSpider ID | 4451401 |
ChEMBL ID | 261723 |
PDB hetId | T10 |
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 | 0:04:07 (hh:mm:ss) |
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