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0HK : Summary
Code
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0HK
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One-letter code
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X
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Molecule name
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(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
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Synonyms
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Tiotropium
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Systematic names
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Formula
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C19 H22 N O4 S2
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Formal charge
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1
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Molecular weight
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392.512 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OC3CC1[N+](C)(C)C(C2OC12)C3)C(O)(c4sccc4)c5sccc5 |
SMILES
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CACTVS |
3.370 |
C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)C(O)(c4sccc4)c5sccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C |
Canonical SMILES
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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 |
Canonical SMILES
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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 |
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IUPAC 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+ |
IUPAC InChI key | LERNTVKEWCAPOY-DZZGSBJMSA-N |
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wwPDB Information |
Atom count
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48 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-01-18
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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