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| Ligand ID | RI5 |
| InChI | InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 |
| InChIKey | PIMZUZSSNYHVCU-YKWPQBAZSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C | | ACDLabs 12.01 | O=C3OC4C1OC(=O)C25OC5CC(O)(C12C)C3C4C(=C)/C | | OpenEye OEToolkits 1.7.0 | CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C | | CACTVS 3.370 | CC(=C)[CH]1[CH]2OC(=O)[CH]1[C]3(O)C[CH]4O[C]45C(=O)O[CH]2[C]35C | | OpenEye OEToolkits 1.7.0 | CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C |
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| Formula | C15 H16 O6 |
| Name | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione;
PICROTOXIN |
| ChEMBL | CHEMBL47244 |
| DrugBank | |
| ZINC | ZINC000004098166
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| PDB chain | 6x40 Chain D Residue 404
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