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| Ligand ID | A1AHS |
| InChI | InChI=1S/C28H27NO6S/c1-34-22-12-13-23-19(15-22)3-2-14-29(23)36(32,33)25-16-24-26(17-4-8-20(30)9-5-17)27(28(25)35-24)18-6-10-21(31)11-7-18/h4-13,15,24-25,28,30-31H,2-3,14,16H2,1H3/t24-,25+,28+/m0/s1 |
| InChIKey | OHHYVRZRCKOELO-BXTSTYNKSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | COc1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O | | ACDLabs 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2cc(OC)ccc21 | | CACTVS 3.385 | COc1ccc2N(CCCc2c1)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6 | | OpenEye OEToolkits 2.0.7 | COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O | | CACTVS 3.385 | COc1ccc2N(CCCc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6 |
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| Formula | C28 H27 N O6 S |
| Name | 4,4'-[(1S,4S,5R)-5-(6-methoxy-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 | 8vz1 Chain A Residue 600
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[View ligand structure]
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