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| Ligand ID | A1AHX |
| InChI | InChI=1S/C29H30FNO6S/c1-29(2,30)17-31(20-8-14-23(36-3)15-9-20)38(34,35)25-16-24-26(18-4-10-21(32)11-5-18)27(28(25)37-24)19-6-12-22(33)13-7-19/h4-15,24-25,28,32-33H,16-17H2,1-3H3/t24-,25+,28+/m0/s1 |
| InChIKey | MPFDWBAASSRQPT-BXTSTYNKSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F | | ACDLabs 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(C)(C)F)c1ccc(OC)cc1 | | OpenEye OEToolkits 2.0.7 | CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O)F | | CACTVS 3.385 | COc1ccc(cc1)N(CC(C)(C)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5 | | CACTVS 3.385 | COc1ccc(cc1)N(CC(C)(C)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5 |
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| Formula | C29 H30 F N O6 S |
| Name | (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8vzq Chain A Residue 601
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[View ligand structure]
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