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- ChemComp-V38: [(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-AZONIABICYC... -

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Basic information

EntryDatabase: PDB chemical components / ID: V38
NameName: [(1R,5S)-8-[(2R)-2-hydroxy-2-phenyl-ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

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Chemical information

Composition
Formula: C23H28NO3 / Number of atoms: 55 / Formula weight: 366.473 / Formal charge: 1
Others

2y58

Type: non-polymer / PDB classification: HETAIN / Three letter code: V38 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y58
History
Create componentJan 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352C[N+]1(C[CH](O)c2ccccc2)[CH]3CC[CH]1C[CH](C3)OC(=O)c4ccccc4
OpenEye OEToolkits 1.6.1C[N+]1(C2CCC1CC(C2)OC(=O)c3ccccc3)CC(c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.352C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4ccccc4
OpenEye OEToolkits 1.6.1C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)c3ccccc3)C[C@@H](c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-20(24)15-21(14-19)27-23(26)18-10-6-3-7-11-18/h2-11,19-22,25H,12-16H2,1H3/q+1/t19-,20+,21+,22-,24+/m0/s1

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InChIKey

InChI 1.03UOBMQJGLFUHOEX-KVZQYWQLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(1R,5S)-8-[(2R)-2-hydroxy-2-phenyl-ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

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PDB entries

Showing all 1 items

PDB-2y58:
Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 6)

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