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| Ligand ID | 68X |
| InChI | InChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h7-8,14-15,17,19-22,24,26-28H,2-6,9-13,16H2,1H3,(H,23,25)/b8-7+,15-14-/t17-,19-,20+,21+,22+/m0/s1 |
| InChIKey | BQDHAOHXPSOCQH-OQVMBZPUSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCCCCCC=CCCCCCC=CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.7 | CCCCCC/C=C/CCCCC/C=C\C(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1O)CO)O)O | | OpenEye OEToolkits 2.0.7 | CCCCCCC=CCCCCCC=CC(=O)NC1C(C(C(OC1O)CO)O)O | | CACTVS 3.385 | CCCCCC\C=C\CCCCC\C=C/C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O |
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| Formula | C22 H39 N O6 |
| Name | (2~{Z},9~{E})-~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]hexadeca-2,9-dienamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8hw8 Chain A Residue 401
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[Download structure with residue number starting from 1]
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