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- ChemComp-0HK: (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0HK
NameName: (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
Synonyms: Tiotropium
WikipediaWikipedia - Tiotropium bromide:

Tiotropium bromide, sold under the brand name Spiriva among others, is a long-acting bronchodilator (LAMA: long acting muscarinic antagonist) used in the management of chronic obstructive pulmonary disease (COPD) and asthma. Specifically it is used during periods of breathing difficulty to prevent them from getting worse, rather than to prevent them from happening...

Commentantagonist*YM

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Chemical information

Composition
Formula: C19H22NO4S2 / Number of atoms: 48 / Formula weight: 392.512 / Formal charge: 1
Others

4daj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0HK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DAJ
History
Create componentJan 18, 2012
Modify synonymsMar 1, 2021
External linksUniChem / BindingDB / ChEBI / ChEMBL / DailyMed / DrugBank / Nikkaji / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(OC3CC1[N+](C)(C)C(C2OC12)C3)C(O)(c4sccc4)c5sccc5
CACTVS 3.370C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)C(O)(c4sccc4)c5sccc5
OpenEye OEToolkits 1.7.6C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C

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SMILES CANONICAL

CACTVS 3.370C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4sccc4)c5sccc5
OpenEye OEToolkits 1.7.6C[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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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03LERNTVKEWCAPOY-DZZGSBJMSA-N

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PDB entries

Showing all 6 items

PDB-4daj:
Structure of the M3 Muscarinic Acetylcholine Receptor

PDB-4u14:
Structure of the M3 muscarinic acetylcholine receptor bound to the antagonist tiotropium crystallized with disulfide-stabilized T4 lysozyme (dsT4L)

PDB-4u15:
M3-mT4L receptor bound to tiotropium

PDB-5cxv:
Structure of the human M1 muscarinic acetylcholine receptor bound to antagonist Tiotropium

PDB-5dsg:
Structure of the M4 muscarinic acetylcholine receptor (M4-mT4L) bound to tiotropium

PDB-6ol9:
Structure of the M5 muscarinic acetylcholine receptor (M5-T4L) bound to tiotropium

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