| Molecule Type | amino acid |
| Residue Name (RNME) | PJH8 |
| Formula | C97H161F3N34O20S |
| IUPAC InChI Key | VVVFJYMJOCCFTM-MJZUAXFLSA-N |
| IUPAC InChI | InChI=1S/C97H163F3N34O20S/c1-54(2)46-67(83(144)131-71(52-135)86(147)129-69(49-58-50-113-53-119-58)85(146)120-60(21-8-10-37-102)78(139)118-51-76(137)132-42-15-26-72(132)87(148)126-66(35-45-155-3)91(152)134-44-17-28-74(134)89(150)130-70(92(153)154)48-55-18-5-4-6-19-55)128-81(142)63(24-13-40-116-95(109)110)124-88(149)73-27-16-43-133(73)90(151)65(25-14-41-117-96(111)112)125-82(143)64(33-34-75(104)136)123-80(141)61(22-11-38-114-93(105)106)121-79(140)62(23-12-39-115-94(107)108)122-84(145)68(127-77(138)59(103)20-7-9-36-101)47-56-29-31-57(32-30-56)97(98,99)100/h4-6,18-19,29-32,53-54,59-74,113-117,135H,7-17,20-28,33-52,105-112H2,1-3,101-103H3,(H2,104,136)(H,118,139)(H,120,146)(H,121,140)(H,122,145)(H,123,141)(H,124,149)(H,125,143)(H,126,148)(H,127,138)(H,128,142)(H,129,147)(H,130,150)(H,131,144)(H,153,154)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3])[NH3])Cc1ccc(cc1)C(F)(F)F)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCC(=O)N)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CC(C)C)CO)CC1=[N]=CNC1 |
| Number of atoms | 316 |
| Net Charge | 6 |
| Forcefield | multiple |
| Molecule ID | 1156700 |
| 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 | 7:38:10 (hh:mm:ss) |
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