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| Ligand ID | 7AI |
| InChI | InChI=1S/C33H35F3N2O6S/c34-33(35,36)21-38(24-8-14-27(15-9-24)43-19-18-37-16-2-1-3-17-37)45(41,42)29-20-28-30(22-4-10-25(39)11-5-22)31(32(29)44-28)23-6-12-26(40)13-7-23/h4-15,28-29,32,39-40H,1-3,16-21H2/t28-,29+,32+/m0/s1 |
| InChIKey | UFQQFHXFROTTFP-NPLMNSEMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)cc6 | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)cc6 | | ACDLabs 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(OCCN2CCCCC2)cc1 |
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| Formula | C33 H35 F3 N2 O6 S |
| Name | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7rrx Chain C Residue 601
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