Structure of PDB 5tmd Chain A Binding Site BS02 |
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| Ligand ID | 7E0 |
| InChI | InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1 |
| InChIKey | LZAJKCZTKKKZNT-QMIVOQANSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@H]([C@@]34CO4)O2)C)C | | CACTVS 3.385 | CC1=C[CH]2O[CH]3CC[C](C)([C]2(C)CC1)[C]34CO4 | | ACDLabs 12.01 | CC1=CC2OC3CCC(C2(CC1)C)(C34CO4)C | | OpenEye OEToolkits 2.0.6 | CC1=CC2C(CC1)(C3(CCC(C34CO4)O2)C)C | | CACTVS 3.385 | CC1=C[C@H]2O[C@@H]3CC[C@](C)([C@@]2(C)CC1)[C@]34CO4 |
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| Formula | C15 H22 O2 |
| Name | trichothecene;
(11beta)-12,13-epoxytrichothec-9-ene |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5tmd Chain A Residue 502
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