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- ChemComp-X8M: IPRATROPIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: X8M
NameName: ipratropium
Synonyms: (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE

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Chemical information

Composition
Formula: C20H30NO3 / Number of atoms: 54 / Formula weight: 332.457 / Formal charge: 1
Others

2x8m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X8M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X8M
History
Create componentMar 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / 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 10.04O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO
CACTVS 3.352CC(C)[N+]1(C)[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
OpenEye OEToolkits 1.6.1CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.352CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3
OpenEye OEToolkits 1.6.1CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3)C

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InChI

InChI 1.03InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1

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InChIKey

InChI 1.03OEXHQOGQTVQTAT-KKKDIUQISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-endo,8-anti)-3-{[(2R)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane
OpenEye OEToolkits 1.6.1[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenyl-propanoate

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PDB entries

Showing all 1 items

PDB-2x8m:
Crystal Structure of CbpF in complex with ipratropium by soaking

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