| Molecule Type | heteromolecule |
| Residue Name (RNME) | _JRZ |
| Formula | C193H302N8O91 |
| IUPAC InChI Key | WTCDPOSGAINFHT-PDTPNOKUSA-N |
| IUPAC InChI | InChI=1S/C193H302N8O91/c1-127(173(230)263-109-110-264-174(231)128(2)283-184(241)138(12)274-157(214)85-67-49-31-22-40-58-76-148(203)196-121-167(224)257-103-95-252-96-104-258-168(225)122-197-150(205)78-60-42-24-33-51-69-87-159(216)276-141(15)187(244)286-131(5)177(234)267-113-115-269-179(236)133(7)288-190(247)144(18)280-163(220)91-73-55-37-28-46-64-82-154(209)210)282-183(240)137(11)273-156(213)84-66-48-30-21-39-57-75-147(202)194-119-165(222)255-101-93-251-94-102-256-166(223)120-195-149(204)77-59-41-23-32-50-68-86-158(215)275-139(13)185(242)284-129(3)175(232)265-111-112-266-176(233)130(4)285-186(243)140(14)278-161(218)89-71-54-36-27-45-63-81-153(208)200-125-171(228)261-107-99-254-100-108-262-172(229)126-201-193(250)292-146(20)192(249)291-136(10)182(239)272-118-117-271-181(238)135(9)290-189(246)143(17)279-162(219)90-72-53-35-26-44-62-80-152(207)199-124-170(227)260-106-98-253-97-105-259-169(226)123-198-151(206)79-61-43-25-34-52-70-88-160(217)277-142(16)188(245)287-132(6)178(235)268-114-116-2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)CCCCCCCCC(=O)O[C@@H](C(=O)O[C@H](C(=O)OCCOC(=O)[C@H](OC(=O)[C@H](OC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)O[C@H](C(=O)O[C@@H](C(=O)OCCOC(=O)[C@@H](OC(=O)[C@H](OC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)O[C@H](C(=O)O[C@H](C(=O)OCCOC(=O)[C@H](OC(=O)[C@H](OC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)O[C@@H](C(=O)O[C@H](C(=O)OCCOC(=O)[C@H](OC(=O)[C@@H](OC(=O)CCCCCCCCC(=O)NCC(=O)OCCOCCOC(=O)CNC(=O)CCCCCCCCC(=O)O[C@@H](C(=O)O[C@H](C(=O)OCCOC(=O)[C@H](OC(=O)[C@H](OC(=O)CCCCCCCCC(=O)O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
| Number of atoms | 594 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2303 |
| 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 days, 0:00:00 (hh:mm:ss) |
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.
