| Molecule Type | heteromolecule |
| Residue Name (RNME) | FAQP |
| Formula | C40H67N9O21 |
| IUPAC InChI Key | IFUAEVRHOAQERC-BQZBOJCTSA-N |
| IUPAC InChI | InChI=1S/C40H67N9O21/c1-14(32(57)45-16(3)37(62)63)44-35(60)21(9-7-8-20(41)38(64)65)49-36(61)22(10-11-25(42)54)48-33(58)15(2)43-34(59)17(4)67-31-27(47-19(6)53)39(66)68-24(13-51)30(31)70-40-26(46-18(5)52)29(56)28(55)23(12-50)69-40/h14-17,20-24,26-31,39-40,50-51,55-56,66H,7-13,41H2,1-6H3,(H2,42,54)(H,43,59)(H,44,60)(H,45,57)(H,46,52)(H,47,53)(H,48,58)(H,49,61)(H,62,63)(H,64,65)/t14-,15+,16-,17-,20+,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,39+,40+/m1/s1 |
| IUPAC Name | (2S,6S)-6-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-amino-7-[[(2R)-1-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid |
| Common Name | (2R,5R,8S,11R,14S,17R)-17-{[(2S,3R,4R,5S,6R)-3-Acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy-8-[(4S)-4-amino-4-carboxybutyl]-11-(3-amino-3-oxopropyl)-2,5,14-trimethyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oicacid |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC[C@@H](C(=O)O)N)CCC(=O)N)C)C)NC(=O)C |
| Number of atoms | 137 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 336063 |
| ChemSpider ID | 2299363 |
| 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 | 0:28:05 (hh:mm:ss) |
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