| Molecule Type | sugar |
| Residue Name (RNME) | UX7C |
| Formula | C112H162N8O89 |
| IUPAC InChI Key | VQSWKWVKFKRPBO-SBDFJIHGSA-N |
| IUPAC InChI | InChI=1S/C112H170N8O89/c1-17(129)113-33-49(145)41(137)25(9-121)179-98(33)195-74-51(147)59(155)106(203-82(74)90(164)165)189-67-35(115-19(3)131)100(181-27(11-123)43(67)139)197-76-53(149)61(157)108(205-84(76)92(168)169)191-69-37(117-21(5)133)102(183-29(13-125)45(69)141)199-78-55(151)63(159)110(207-86(78)94(172)173)193-71-39(119-23(7)135)104(185-31(15-127)47(71)143)201-80-57(153)65(161)112(209-88(80)96(176)177)194-72-40(120-24(8)136)105(186-32(16-128)48(72)144)202-79-56(152)64(160)111(208-87(79)95(174)175)192-70-38(118-22(6)134)103(184-30(14-126)46(70)142)200-77-54(150)62(158)109(206-85(77)93(170)171)190-68-36(116-20(4)132)101(182-28(12-124)44(68)140)198-75-52(148)60(156)107(204-83(75)91(166)167)188-66-34(114-18(2)130)99(180-26(10-122)42(66)138)196-73-50(146)58(154)97(178)187-81(73)89(162)163/h25-88,97-112,121-128,137-161,178H,9-16H2,1-8H3,(H,113,129)(H,114,130)(H,115,131)(H,116,132)(H,117,133)(H,118,134)(H,119,135)(H,120,136)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,17 |
| 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[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)O)NC(=O)C |
| Number of atoms | 371 |
| Net Charge | -8 |
| Forcefield | multiple |
| Molecule ID | 28550 |
| 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 | 15:56:28 (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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