Structure of PDB 8wdn Chain A Binding Site BS02 |
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| Ligand ID | W8E |
| InChI | InChI=1S/C23H30O6/c1-4-27-20-13-16(8-9-19(20)26-3)22-18(14-25)17-11-15(7-6-10-24)12-21(28-5-2)23(17)29-22/h8-9,11-13,18,22,24-25H,4-7,10,14H2,1-3H3/t18-,22+/m0/s1 |
| InChIKey | NWARZTAQZRDFKR-PGRDOPGGSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO | | OpenEye OEToolkits 2.0.7 | CCOc1cc(ccc1OC)C2C(c3cc(cc(c3O2)OCC)CCCO)CO | | OpenEye OEToolkits 2.0.7 | CCOc1cc(ccc1OC)[C@@H]2[C@H](c3cc(cc(c3O2)OCC)CCCO)CO | | CACTVS 3.385 | CCOc1cc(ccc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO |
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| Formula | C23 H30 O6 |
| Name | 3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8wdn Chain A Residue 603
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