Molecule Type | amino acid |
Residue Name (RNME) | 8R1S |
Formula | C37H59N11O18S3 |
IUPAC InChI Key | KTGSLMZSYDJPBW-NFZMJYKASA-N |
IUPAC InChI | InChI=1S/C37H59N11O18S3/c1-14(2)27-35(63)45-21(11-67)34(62)44-20(10-50)33(61)42-18(6-26(55)56)31(59)40-8-24(52)48-28(15(3)4)36(64)46-22(37(65)66)13-69-68-12-16(38)29(57)43-19(9-49)32(60)41-17(5-25(53)54)30(58)39-7-23(51)47-27/h14-22,27-28,49-50,67H,5-13,38H2,1-4H3,(H,39,58)(H,40,59)(H,41,60)(H,42,61)(H,43,57)(H,44,62)(H,45,63)(H,46,64)(H,47,51)(H,48,52)(H,53,54)(H,55,56)(H,65,66)/t16-,17-,18-,19-,20-,21-,22-,27-,28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)O)C(C)C)C(=O)O)N)CO)CC(=O)O)C(C)C |
Number of atoms | 128 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303836 |
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 | 0:26:09 (hh:mm:ss) |
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