| Molecule Type | sugar |
| Residue Name (RNME) | OWP0 |
| Formula | C98H142N7O78 |
| IUPAC InChI Key | JNLQGEQIZYVEDO-BTMJJCDISA-N |
| IUPAC InChI | InChI=1S/C98H149N7O78/c1-15(113)99-29-43(127)36(120)22(8-106)157-86(29)171-65-45(129)52(136)93(178-72(65)79(144)145)166-59-31(101-17(3)115)88(159-24(10-108)38(59)122)173-67-47(131)54(138)95(180-74(67)81(148)149)168-61-33(103-19(5)117)90(161-26(12-110)40(61)124)175-69-49(133)56(140)97(182-76(69)83(152)153)170-63-35(105-21(7)119)92(163-28(14-112)42(63)126)177-70-50(134)57(141)98(183-77(70)84(154)155)169-62-34(104-20(6)118)91(162-27(13-111)41(62)125)176-68-48(132)55(139)96(181-75(68)82(150)151)167-60-32(102-18(4)116)89(160-25(11-109)39(60)123)174-66-46(130)53(137)94(179-73(66)80(146)147)165-58-30(100-16(2)114)87(158-23(9-107)37(58)121)172-64-44(128)51(135)85(156)164-71(64)78(142)143/h22-77,85-98,106-112,120-141,156H,8-14H2,1-7H3,(H,99,113)(H,100,114)(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,4 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2NC(=O)C)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2NC(=O)C)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]([C@@H]2NC(=O)C)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)NC(=O)C |
| Number of atoms | 325 |
| Net Charge | -7 |
| Forcefield | multiple |
| Molecule ID | 28570 |
| 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 | 9:51:31 (hh:mm:ss) |
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