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| Ligand ID | SJT |
| InChI | InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,33)16-28(7,34-8)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18-,19-,20+,22+,23-,24+,26+,27-,28-/m0/s1 |
| InChIKey | KFBJURVXOOMXKK-GSHHMAPISA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@](C[C@@](O2)(C)OC)(C)O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C | | OpenEye OEToolkits 2.0.7 | CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(C)O)O)C)NC(=O)C=CC(C)OC(=O)C | | CACTVS 3.385 | CO[C]1(C)C[C](C)(O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)[CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O | | CACTVS 3.385 | CO[C@]1(C)C[C@](C)(O)[C@H](O)[C@H](O1)/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)\C=C/[C@H](C)OC(C)=O |
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| Formula | C28 H45 N O8 |
| Name | spliceostatin A (form II);
[(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7b9c Chain D Residue 105
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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