| PDB CCD ID: | 3C0 |
| Number of entries in BioLiP: | 5 |
| Chemical formula: | C18 H24 N O4 |
| InChI: | InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1 |
| InChIKey: | LZCOQTDXKCNBEE-IKIFYQGPSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.9.2 | C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C | | OpenEye OEToolkits 1.9.2 | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C | | CACTVS 3.385 | C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4 | | CACTVS 3.385 | C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4 | | ACDLabs 12.01 | O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO |
|
| Name: | N-methyl scopolamine;
(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane |
| ChEMBL: | CHEMBL376897 |
| DrugBank: | DB11315 |
| ZINC: | ZINC000100047524 |
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