Structure of PDB 4wnv Chain C Binding Site BS03 |
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| Ligand ID | QI9 |
| InChI | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 |
| InChIKey | LOUPRKONTZGTKE-WZBLMQSHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O | | CACTVS 3.385 | COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1 | | OpenEye OEToolkits 1.9.2 | COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O | | CACTVS 3.385 | COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1 | | ACDLabs 12.01 | O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C |
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| Formula | C20 H24 N2 O2 |
| Name | Quinine;
(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol |
| ChEMBL | CHEMBL170 |
| DrugBank | DB00468 |
| ZINC | ZINC000003831404
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| PDB chain | 4wnv Chain C Residue 602
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Molecular Function |
| GO:0004497 |
monooxygenase activity |
| GO:0005506 |
iron ion binding |
| GO:0016491 |
oxidoreductase activity |
| GO:0016705 |
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| GO:0016712 |
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen |
| GO:0020037 |
heme binding |
| GO:0046872 |
metal ion binding |
| GO:0062187 |
anandamide 8,9 epoxidase activity |
| GO:0062188 |
anandamide 11,12 epoxidase activity |
| GO:0062189 |
anandamide 14,15 epoxidase activity |
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