Molecule Type | sugar |
Residue Name (RNME) | 20UN |
Formula | C84H128N6O67 |
IUPAC InChI Key | ZKPVXCKWFSTZIT-OMUUTGNTSA-N |
IUPAC InChI | InChI=1S/C84H128N6O67/c1-13(97)85-25-37(109)31(103)19(7-91)135-74(25)147-56-39(111)45(117)80(153-62(56)68(124)125)143-51-27(87-15(3)99)76(137-21(9-93)33(51)105)149-58-41(113)47(119)82(155-64(58)70(128)129)145-53-29(89-17(5)101)78(139-23(11-95)35(53)107)151-60-43(115)49(121)84(157-66(60)72(132)133)146-54-30(90-18(6)102)79(140-24(12-96)36(54)108)152-59-42(114)48(120)83(156-65(59)71(130)131)144-52-28(88-16(4)100)77(138-22(10-94)34(52)106)150-57-40(112)46(118)81(154-63(57)69(126)127)142-50-26(86-14(2)98)75(136-20(8-92)32(50)104)148-55-38(110)44(116)73(134)141-61(55)67(122)123/h19-66,73-84,91-96,103-121,134H,7-12H2,1-6H3,(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t19-,20-,21-,22-,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-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,73-,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-/m1/s1 |
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(=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 | 285 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 543477 |
Visibility | Public |
Molecule Tags |
Generating ...
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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 | 2:28:09 (hh:mm:ss) |
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