| Molecule Type | heteromolecule |
| Residue Name (RNME) | KDYL |
| Formula | C72H98O133S24 |
| IUPAC InChI Key | ZTZGRDHFBOKWGI-IMHYWQAUSA-N |
| IUPAC InChI | InChI=1S/C72H122O133S24/c73-1-13-37(182-206(87,88)89)26(75)50(195-219(126,127)128)62(171-13)160-3-15-39(184-208(93,94)95)28(77)52(197-221(132,133)134)64(173-15)162-5-17-41(186-210(99,100)101)30(79)54(199-223(138,139)140)66(175-17)164-7-19-43(188-212(105,106)107)32(81)56(201-225(144,145)146)68(177-19)166-9-21-45(190-214(111,112)113)34(83)58(203-227(150,151)152)70(179-21)168-11-23-47(192-216(117,118)119)36(85)60(205-229(156,157)158)72(181-23)169-12-24-48(193-217(120,121)122)35(84)59(204-228(153,154)155)71(180-24)167-10-22-46(191-215(114,115)116)33(82)57(202-226(147,148)149)69(178-22)165-8-20-44(189-213(108,109)110)31(80)55(200-224(141,142)143)67(176-20)163-6-18-42(187-211(102,103)104)29(78)53(198-222(135,136)137)65(174-18)161-4-16-40(185-209(96,97)98)27(76)51(196-220(129,130)131)63(172-16)159-2-14-38(183-207(90,91)92)25(74)49(61(86)170-14)194-218(123,124)125/h13-86H,1-12H2,(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](OC[C@H]6O[C@H](OC[C@H]7O[C@H](OC[C@H]8O[C@H](OC[C@H]9O[C@H](OC[C@H]%10O[C@H](OC[C@H]%11O[C@H](OC[C@H]%12O[C@H](O)[C@@H]([C@H]([C@@H]%12OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]%11OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]%10OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]9OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]8OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]7OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]6OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]5OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]4OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]3OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]2OS(=O)(=O)O)O)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OS(=O)(=O)O |
| Number of atoms | 327 |
| Net Charge | -24 |
| Forcefield | multiple |
| Molecule ID | 704688 |
| 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 | 4:56:10 (hh:mm:ss) |
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