| Molecule Type | heteromolecule |
| Residue Name (RNME) | G3UG |
| Formula | C119H179N28O21 |
| IUPAC InChI Key | HBQOIKHNVAJNPF-HBVMVRDTSA-N |
| IUPAC InChI | InChI=1S/C119H179N28O21/c1-12-13-14-15-16-17-18-19-29-51-97(150)133-83(48-34-35-54-120)105(156)139-88(58-70(4)5)113(164)145-100(71(6)7)115(166)143-90(60-75-40-25-21-26-41-75)109(160)140-89(59-74-38-23-20-24-39-74)104(155)131-67-98(151)134-94(64-96(122)149)112(163)136-84(49-36-55-127-118(123)124)106(157)137-86(52-53-95(121)148)108(159)135-85(50-37-56-128-119(125)126)107(158)142-92(62-77-65-129-81-46-32-30-44-79(77)81)110(161)141-91(61-76-42-27-22-28-43-76)114(165)146-102(73(10)11)117(168)147-101(72(8)9)116(167)144-93(63-78-66-130-82-47-33-31-45-80(78)82)111(162)138-87(57-69(2)3)103(154)132-68-99(152)153/h20-28,30-33,38-47,65-66,69-73,83-94,100-102,127-130H,12-19,29,34-37,48-64,67-68,123-126H2,1-11,120H3,(H2,121,148)(H2,122,149)(H,131,155)(H,132,154)(H,133,150)(H,134,151)(H,135,159)(H,136,163)(H,137,157)(H,138,162)(H,139,156)(H,140,160)(H,141,161)(H,142,158)(H,143,166)(H,144,167)(H,145,164)(H,146,165)(H,147,168)(H,152,153)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)Cc1c[nH]c2c1cccc2)C(C)C)C(C)C)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCNC(=[NH2])N)CCC(=O)N)CCCNC(=[NH2])N)CC(=O)N)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)CCCCCCCCCCC |
| Number of atoms | 347 |
| Net Charge | 3 |
| Forcefield | multiple |
| Molecule ID | 701776 |
| 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 | 8:09:29 (hh:mm:ss) |
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