| Molecule Type | heteromolecule |
| Residue Name (RNME) | 31BZ |
| Formula | C121H171BFN9O90 |
| IUPAC InChI Key | MPTKYJSSUGWGEZ-GTGQTSPFSA-N |
| IUPAC InChI | InChI=1S/C121H178BFN9O90/c1-21(140)124-41-75(49(148)31(13-133)191-105(41)188)199-115-68(167)60(159)83(207-107-43(126-23(3)142)79(53(152)33(15-135)193-107)203-117-70(169)62(161)86(94(217-117)102(182)183)210-110-46(129-26(6)145)80(54(153)36(18-138)196-110)204-118-71(170)63(162)84(92(218-118)100(178)179)208-108-44(127-24(4)143)77(51(150)34(16-136)194-108)201-113-66(165)56(155)58(157)89(213-113)98(174)175)91(215-115)97(173)132-30-12-11-29-39(40(30)123)122(222-121(29,9)10)190-20-38-74(221-122)82(48(131-28(8)147)112(198-38)212-88-61(160)69(168)116(216-95(88)103(184)185)200-76-42(125-22(2)141)106(189)192-32(14-134)50(76)149)206-120-73(172)65(164)87(96(220-120)104(186)187)211-111-47(130-27(7)146)81(55(154)37(19-139)197-111)205-119-72(171)64(163)85(93(219-119)101(180)181)209-109-45(128-25(5)144)78(52(151)35(17-137)195-109)202-114-67(166)57(156)59(158)90(214-114)99(176)177/h11-12,31-38,41-96,105-120,133-139,148-172,188-189H,13-20H2,1-10H3,(H,124,140)(H,125,141)(H,126,142)(H,127,143)(H,128,144)(H,129,145)(H,130,146)(H,131,147)(H,132,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)/t31-,32-,33-,34-,35-,36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,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+,105-,106-,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119-,120-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)Nc2ccc3c(c2F)[B@]2(OC[C@@H]4[C@@H](O2)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H](O4)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(=O)O)NC(=O)C)OC3(C)C)[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)O)O)O)NC(=O)C |
| Number of atoms | 393 |
| Net Charge | -8 |
| Forcefield | multiple |
| Molecule ID | 362251 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 3:50:54 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
