| Molecule Type | heteromolecule |
| Residue Name (RNME) | B63X |
| Formula | C120H206N17O62P3 |
| IUPAC InChI Key | LFMMIQZQYMZKRQ-KQGYNYHHSA-N |
| IUPAC InChI | InChI=1S/C120H206N17O62P3/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40-85(154)190-65(59-184-84(153)39-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2)60-188-202(182,183)198-103-99(165)95(161)94(160)98(164)102(103)196-117-86(125)92(158)101(76(58-143)192-117)195-120-105(199-201(180,181)186-48-45-121)97(163)91(157)77(194-120)61-185-119-104(96(162)89(155)75(57-142)191-119)197-118-100(166)93(159)90(156)78(193-118)62-189-200(178,179)187-49-46-126-106(167)70(53-138)131-113(174)74-38-37-47-137(74)116(177)73(56-141)134-112(173)72(55-140)133-114(175)87(63(3)144)135-108(169)67(42-44-80(124)147)128-111(172)71(54-139)132-115(176)88(64(4)145)136-110(171)69(51-83(151)152)130-109(170)68(50-82(149)150)129-107(168)66(41-43-79(123)146)127-81(148)52-122/h13,15,19,21,24,26,30,32,63-78,86-105,117-120,138-145,155-166H,5-12,14,16-18,20,22-23,25,27-29,31,33-62,121-122,125H2,1-4H3,(H2,123,146)(H2,124,147)(H,126,167)(H,127,148)(H,128,172)(H,129,168)(H,130,170)(H,131,174)(H,132,176)(H,133,175)(H,134,173)(H, |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[P@](=O)(O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2N)O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O[C@H]3O[C@H](CO[P@](=O)(OCCNC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CCC(=O)N)CC(=O)O)CC(=O)O)CO)CCC(=O)N)CO)CO)CO)O)[C@H]([C@@H]([C@@H]3O)O)O)O)O)[C@H]([C@@H]([C@@H]2O[P@](=O)(OCCN)O)O)O)[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O)O |
| Number of atoms | 408 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 27470 |
| 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 | 1 day, 2:20:49 (hh:mm:ss) |
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