| PDB CCD ID: | E26 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C21 H27 N O6 |
| InChI: | InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1 |
| InChIKey: | MWUFVYLAWAXDHQ-HMNLTAHHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CCNc1cc2c(c(c1)O)C(=O)OC(C(C=CC(=O)C(C(CC=C2)O)O)C)C | | CACTVS 3.385 | CCNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)\C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c1 | | CACTVS 3.385 | CCNc1cc(O)c2C(=O)O[CH](C)[CH](C)C=CC(=O)[CH](O)[CH](O)CC=Cc2c1 | | OpenEye OEToolkits 2.0.6 | CCNc1cc\2c(c(c1)O)C(=O)O[C@H]([C@@H](/C=C\C(=O)[C@H]([C@H](C/C=C2)O)O)C)C |
|
| Name: | (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione |
| ChEMBL: | CHEMBL1097999 |
| DrugBank: | DB11687 |
| ZINC: | ZINC000034374629 |
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