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| Ligand ID | A1AHU |
| InChI | InChI=1S/C27H25NO5S/c29-20-11-7-18(8-12-20)25-23-16-24(27(33-23)26(25)19-9-13-21(30)14-10-19)34(31,32)28-15-3-5-17-4-1-2-6-22(17)28/h1-2,4,6-14,23-24,27,29-30H,3,5,15-16H2/t23-,24+,27+/m0/s1 |
| InChIKey | IPUQEFVHNTWOMD-CLCZQPDDSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2ccccc21 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc(O)cc6 | | CACTVS 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc(O)cc6 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O |
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| Formula | C27 H25 N O5 S |
| Name | 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8vyx Chain D Residue 600
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