Molecule Type | amino acid |
Residue Name (RNME) | 9RMX |
Formula | C67H82N14O18S3 |
IUPAC InChI Key | WMDSUPGXUQOJKM-LJULWTNISA-N |
IUPAC InChI | InChI=1S/C67H83N14O18S3/c68-44-34-101-102-35-54(66(98)99)81-62(94)48(27-37-10-5-2-6-11-37)74-57(89)45(12-7-25-71-67(69)70)72-58(90)47(26-36-8-3-1-4-9-36)77-64(96)52(32-82)79-65(97)53(33-100)80-61(93)50(30-40-17-23-43(85)24-18-40)76-63(95)51(31-55(86)87)78-60(92)49(29-39-15-21-42(84)22-16-39)75-59(91)46(73-56(44)88)28-38-13-19-41(83)20-14-38/h1-6,8-11,13-24,44-54,71,82-85,100H,7,12,25-35,68-70H2,(H,72,90)(H,73,88)(H,74,89)(H,75,91)(H,76,95)(H,77,96)(H,78,92)(H,79,97)(H,80,93)(H,81,94)(H,86,87)(H,98,99)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1)C(=O)O)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O |
Number of atoms | 184 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303835 |
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 | 0:50:18 (hh:mm:ss) |
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