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| Ligand ID | IC7 |
| InChI | InChI=1S/C27H20F3N3O5S/c28-27(29,30)18-5-11-21(12-6-18)38-39(35,36)23-13-22-24(16-3-9-20(34)10-4-16)25(26(23)37-22)17-1-7-19(8-2-17)33-15-31-14-32-33/h1-12,14-15,22-23,26,34H,13H2/t22-,23+,26+/m0/s1 |
| InChIKey | BAFLJQNFEGUISN-PPJWLVRDSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6 | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6 | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6 | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6 |
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| Formula | C27 H20 F3 N3 O5 S |
| Name | [4-(trifluoromethyl)phenyl] (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-sulfonate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7y8f Chain B Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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