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| Ligand ID | IX7 |
| InChI | InChI=1S/C70H131O24P/c1-5-8-11-14-17-20-21-22-23-25-28-33-39-44-55(73)87-49-53-58(76)60(78)65(83)70(91-53)93-67-63(81)61(79)62(80)66(92-69-64(82)59(77)57(75)52(46-71)90-69)68(67)94-95(84,85)88-48-51(89-56(74)45-40-35-27-19-16-13-10-7-3)47-86-54(72)43-38-34-30-29-32-37-42-50(4)41-36-31-26-24-18-15-12-9-6-2/h50-53,57-71,75-83H,5-49H2,1-4H3,(H,84,85)/t50?,51-,52-,53-,57-,58-,59+,60+,61+,62+,63-,64+,65+,66-,67-,68+,69-,70-/m1/s1 |
| InChIKey | JKZXDYNAHQQSJQ-SDJDXWPFSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O | | CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O | | CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O |
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| Formula | C70 H131 O24 P |
| Name | [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{S})-10-methylhenicosanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7qho Chain I Residue 202
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