Molecule Type | amino acid |
Residue Name (RNME) | 62TU |
Formula | C96H155N25O31S |
IUPAC InChI Key | JNBZBMBHEXARTG-IOYOCOGZSA-N |
IUPAC InChI | InChI=1S/C96H155N25O31S/c1-48(2)37-64(89(145)116-68(41-73(100)129)93(149)110-60(28-31-77(133)134)82(138)104-44-75(131)121-80(53(9)125)96(152)119-70(46-122)83(139)105-45-76(132)120-79(52(8)124)95(151)106-51(7)81(101)137)103-42-69(50(5)6)117-88(144)63(33-36-153-11)113-85(141)59(22-16-18-35-98)109-87(143)62(29-32-78(135)136)111-84(140)58(21-15-17-34-97)108-86(142)61(27-30-72(99)128)112-92(148)67(39-55-19-13-12-14-20-55)115-90(146)65(38-49(3)4)114-94(150)71(47-123)118-91(147)66(107-74(130)43-102-54(10)126)40-56-23-25-57(127)26-24-56/h12-14,19-20,23-26,48-53,58-71,79-80,103,122-125,127H,15-18,21-22,27-47,97-98H2,1-11H3,(H2,99,128)(H2,100,129)(H2,101,137)(H,102,126)(H,104,138)(H,105,139)(H,106,151)(H,107,130)(H,108,142)(H,109,143)(H,110,149)(H,111,140)(H,112,148)(H,113,141)(H,114,150)(H,115,146)(H,116,145)(H,117,144)(H,118,147)(H,119,152)(H,120,132)(H,121,131)(H,133,134)(H,135,136)/t51-,52+,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,79-,80-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)[C@H](O)C)CO)[C@H](O)C)CCC(=O)O)CC(=O)N)CC(C)C)CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)C)CO)CC(C)C)Cc1ccccc1)CCC(=O)N)CCCCN)CCC(=O)O |
Number of atoms | 308 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 225981 |
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 | 6:02:44 (hh:mm:ss) |
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