| Molecule Type | heteromolecule |
| Residue Name (RNME) | FKZS |
| Formula | C138H212N6O89 |
| IUPAC InChI Key | SMUBVKFUZMAWAL-FVPGGVEWSA-N |
| IUPAC InChI | InChI=1S/C138H212N6O89/c1-4-7-10-13-16-28-37-142(41-51(147)139-45-31-22-19-23-32-45)110(178)96-82(54(150)49(146)44-205-96)207-128-71(167)59(155)88(102(223-128)117(189)190)213-134-77(173)65(161)94(108(229-134)123(201)202)219-137-80(176)67(163)92(106(232-137)121(197)198)217-132-75(171)62(158)86(100(227-132)115(185)186)211-127-70(166)57(153)84(98(222-127)112(180)144(39-30-18-15-12-9-6-3)43-53(149)141-47-35-26-21-27-36-47)209-130-73(169)61(157)90(104(225-130)119(193)194)215-136-79(175)66(162)95(109(231-136)124(203)204)220-138-81(177)68(164)93(107(233-138)122(199)200)218-133-76(172)63(159)87(101(228-133)116(187)188)212-126-69(165)56(152)83(97(221-126)111(179)143(38-29-17-14-11-8-5-2)42-52(148)140-46-33-24-20-25-34-46)208-129-72(168)60(156)89(103(224-129)118(191)192)214-135-78(174)64(160)91(105(230-135)120(195)196)216-131-74(170)58(154)85(99(226-131)114(183)184)210-125-55(151)48(145)40-50(206-125)113(181)182/h45-50,54-109,125-138,145-146,150-177H,4-44H2,1-3H3,(H,139,147)(H,140,148)(H,141,149)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)/t48-,49+,50-,54+,55-,56+,57-,58-,59-,60-,61+,62+,63-,64+,65+,66-,67-,68+,69-,70+,71+,72+,73-,74+,75-,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86-,87+,88+,89+,90-,91-,92+,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,125-,126+,127-,128-,129-,130+,131-,132+,133-,134+,135+,136-,137-,138+/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCCCCCN(C(=O)[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2C(=O)O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C(=O)O)O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2C(=O)O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2C(=O)O)O[C@H]2[C@H](O)[C@H](O)CO[C@@H]2C(=O)N(CC(=O)NC2CCCCC2)CCCCCCCC)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)N(CC(=O)NC1CCCCC1)CCCCCCCC)O)O)CC(=O)NC1CCCCC1 |
| Number of atoms | 445 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 850394 |
| 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 | 17:12:06 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
