| PDB CCD ID: | 0HK |
| Number of entries in BioLiP: | 11 |
| Chemical formula: | C19 H22 N O4 S2 |
| InChI: | InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ |
| InChIKey: | LERNTVKEWCAPOY-DZZGSBJMSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C | | OpenEye OEToolkits 1.7.6 | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C | | ACDLabs 12.01 | O=C(OC3CC1[N+](C)(C)C(C2OC12)C3)C(O)(c4sccc4)c5sccc5 | | CACTVS 3.370 | C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4sccc4)c5sccc5 | | CACTVS 3.370 | C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)C(O)(c4sccc4)c5sccc5 |
|
| Name: | (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane;
Tiotropium |
| ChEMBL: | CHEMBL1900528 |
| DrugBank: | DB01409 |
| ZINC: | ZINC000100008319 |
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