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| Ligand ID | A1AHZ |
| InChI | InChI=1S/C31H33NO6S/c1-37-26-17-11-23(12-18-26)32(22-5-3-2-4-6-22)39(35,36)28-19-27-29(20-7-13-24(33)14-8-20)30(31(28)38-27)21-9-15-25(34)16-10-21/h7-18,22,27-28,31,33-34H,2-6,19H2,1H3/t27-,28+,31+/m0/s1 |
| InChIKey | RPRGKRWEFAPSPF-WTNLLYQRSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6 | | OpenEye OEToolkits 2.0.7 | COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O | | CACTVS 3.385 | COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6 | | ACDLabs 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1 | | OpenEye OEToolkits 2.0.7 | COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O |
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| Formula | C31 H33 N O6 S |
| Name | (1S,2R,4S)-N-cyclohexyl-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 | 8w07 Chain B Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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