Molecule Type | heteromolecule |
Residue Name (RNME) | NTP |
Formula | C36H49O55S9 |
IUPAC InChI Key | MQLWHPBUPXUQHM-XAYBSJBFSA-N |
IUPAC InChI | InChI=1S/C36H60O55S9/c1-68-13-10(7-74-92(41,42)43)78-34(26(16(13)69-2)88-97(56,57)58)82-19-17(70-3)25(72-5)33(84-23(19)30(37)38)80-15-12(9-76-94(47,48)49)79-35(29(91-100(65,66)67)22(15)87-96(53,54)55)83-20-18(71-4)27(89-98(59,60)61)36(85-24(20)31(39)40)81-14-11(8-75-93(44,45)46)77-32(73-6)28(90-99(62,63)64)21(14)86-95(50,51)52/h10-29,32-36H,7-9H2,1-6H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32+,33-,34-,35-,36-/m1/s1 |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2OC)OS(=O)(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OC)C(=O)O)O[C@@H]([C@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OC)OC)C(=O)O |
Number of atoms | 149 |
Net Charge | -11 |
Forcefield | multiple |
Molecule ID | 11027 |
PDB hetId | NTP |
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 | 1:49:13 (hh:mm:ss) |
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