| Molecule Type | heteromolecule |
| Residue Name (RNME) | Q4SX |
| Formula | C119H131N16O21 |
| IUPAC InChI Key | QDJDPIARAMGUFS-BJEAKULWSA-N |
| IUPAC InChI | InChI=1S/C119H133N16O21/c1-67(2)53-93(114(150)127-91(32-14-17-51-121)112(148)132-97(60-80-63-123-89-30-12-11-29-84(80)89)117(153)130-95(56-71-34-44-82(137)45-35-71)115(151)128-92(33-15-18-52-122)113(149)133-98(62-102(142)143)110(146)124-64-99(138)125-81(65-136)61-101(140)141)134-119(155)107(68(3)4)135-118(154)96(55-70-23-9-6-10-24-70)131-116(152)94(54-69-21-7-5-8-22-69)129-111(147)90(31-13-16-50-120)126-100(139)66-156-83-58-78(108(144)87-48-42-76-38-36-72-25-19-27-74-40-46-85(87)105(76)103(72)74)57-79(59-83)109(145)88-49-43-77-39-37-73-26-20-28-75-41-47-86(88)106(77)104(73)75/h5-12,19-30,34-49,57-59,63,65,67-68,81,90-98,107,123,137H,13-18,31-33,50-56,60-62,64,66H2,1-4,120-122H3,(H,124,146)(H,125,138)(H,126,139)(H,127,150)(H,128,151)(H,129,147)(H,130,153)(H,131,152)(H,132,148)(H,133,149)(H,134,155)(H,135,154)(H,140,141)(H,142,143)/t81-,90-,91-,92-,93-,94-,95-,96-,97-,98-,107-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(O)C[C@@H](C=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCCC[NH3])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3])NC(=O)COc1cc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)cc(c1)C(=O)c1ccc2ccc3cccc4ccc1c2c34 |
| Number of atoms | 287 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 701591 |
| 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 | 6:50:11 (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.
