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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
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 / ChemSpider / BindingDB / ChEBI / ChEMBL / DailyMed / DrugBank / Nikkaji / SureChEMBL / ZINC / 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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