Molecule Type | heteromolecule |
Residue Name (RNME) | 3IH |
Formula | C35H48N6O8 |
IUPAC InChI Key | IDBWWEGDLCFCTD-VNEMRZQUSA-N |
IUPAC InChI | InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1 |
IUPAC Name | phenylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
Common Name | N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxo-3-pyrrolidinyl]-3-penten-2-yl-L-leucinamide |
Canonical SMILES (Daylight) | CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C |
Number of atoms | 97 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 10795 |
ChemSpider ID | 4883311 |
PDB hetId | 3IH |
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 | 1:19:25 (hh:mm:ss) |
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