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| Ligand ID | DOG |
| InChI | InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 |
| InChIKey | SHIBSTMRCDJXLN-KCZCNTNESA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5 | | CACTVS 3.341 | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2C[CH](O)[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5 | | ACDLabs 10.04 | O=C1OCC(=C1)C5C4(C(O)CC3C(CCC2CC(O)CCC23C)C4(O)CC5)C | | OpenEye OEToolkits 1.5.0 | CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O | | OpenEye OEToolkits 1.5.0 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O |
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| Formula | C23 H34 O5 |
| Name | DIGOXIGENIN;
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE |
| ChEMBL | CHEMBL1153 |
| DrugBank | DB03671 |
| ZINC | ZINC000003982471
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| PDB chain | 3ra7 Chain M Residue 3123
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