| Molecule Type | heteromolecule |
| Residue Name (RNME) | 4ZTD |
| Formula | C129H223N3O54 |
| IUPAC InChI Key | KSENENZMEUKQAV-DMXNGONGSA-N |
| IUPAC InChI | InChI=1S/C129H224N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,42,45,63-65,67-100,102-125,132-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-41,43-44,46-61,130H2,2-8H3,(H,131,151)/b18-13+,23-20+,25-16+,31-30+,36-35+,66-45+,132-42+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,8 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OCCCNC(=O)C/C=[NH]/C(=O)[C@H]([C@@H](C[C@H](/C=C(/[C@H]([C@H](C[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](CCCCC[C@@H](C[C@H]2O[C@]3(O[C@]2(C)C[C@@H](C3)C)CCCCCCC[C@@H](C[C@H]2O[C@@](O)(C[C@@H]([C@H](/C=C/[C@H](CC[C@H]([C@H]([C@@H]3C[C@@H](O)[C@@H]([C@H](O3)C[C@H]([C@@H](C[C@H]3O[C@@H](C[C@@H](/C=C/C=C/C[C@H]([C@@H]([C@@H](C/C=C/C(=C)CC[C@@H]([C@H]([C@@H]([C@@H](C[C@H]4O[C@H](/C=C/[C@H]([C@@H](C[C@@H]5C[C@@H]6C[C@H](O5)[C@H](O6)CC[C@H]5O[C@@H](C[C@H]5O)CN)O)O)[C@H]([C@@H]([C@H]4O)O)O)C)O)O)O)O)O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)O)O)O)O)O)O)C)O)[C@@H]([C@@H]([C@H]2O)O)O)O)C)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)O)C)O |
| Number of atoms | 409 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 33862 |
| 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 | 12:54:55 (hh:mm:ss) |
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