| Molecule Type | heteromolecule |
| Residue Name (RNME) | SLTB |
| Formula | C101H144N26O19 |
| IUPAC InChI Key | DQURGRMNDNJRRG-RUIGZERHSA-N |
| IUPAC InChI | InChI=1S/C101H144N26O19/c1-54(2)42-66(102)86(133)125-83(56(5)6)97(144)123-74(45-60-28-16-12-17-29-60)92(139)120-73(44-59-26-14-11-15-27-59)88(135)113-52-81(130)115-78(49-80(104)129)95(142)117-69(36-24-40-109-100(105)106)89(136)118-71(38-39-79(103)128)91(138)116-70(37-25-41-110-101(107)108)90(137)122-76(47-62-50-111-67-34-22-20-32-64(62)67)93(140)121-75(46-61-30-18-13-19-31-61)96(143)126-85(58(9)10)99(146)127-84(57(7)8)98(145)124-77(48-63-51-112-68-35-23-21-33-65(63)68)94(141)119-72(43-55(3)4)87(134)114-53-82(131)132/h11-23,26-35,50-51,54-58,66,69-78,83-85,109-112H,24-25,36-49,52-53,102,105-108H2,1-10H3,(H2,103,128)(H2,104,129)(H,113,135)(H,114,134)(H,115,130)(H,116,138)(H,117,142)(H,118,136)(H,119,141)(H,120,139)(H,121,140)(H,122,137)(H,123,144)(H,124,145)(H,125,133)(H,126,143)(H,127,146)(H,131,132)/t66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,83-,84-,85-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)Cc1ccccc1)CC(=O)N)CCCNC(=[NH2])N)CCC(=O)N)CCCNC(=[NH2])N)Cc1ccccc1)C |
| Number of atoms | 290 |
| Net Charge | 2 |
| Forcefield | multiple |
| Molecule ID | 701761 |
| 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 | 14:35:08 (hh:mm:ss) |
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