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- ChemComp-651: (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 651
NameName: (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol

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Chemical information

Composition
Formula: C19H21NO / Number of atoms: 42 / Formula weight: 279.376 / Formal charge: 0
Others

3acw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 651 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ACW
History
Create componentJan 29, 2010
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 3.352O[C]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc(cc2)C3(CN4CCC3CC4)O

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SMILES CANONICAL

CACTVS 3.352O[C@@]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc(cc2)[C@]3(CN4CCC3CC4)O

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InChI

InChI 1.03InChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2/t19-/m0/s1

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InChIKey

InChI 1.03WPCQYFUQHBLGAX-IBGZPJMESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(3R)-3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

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PDB entries

Showing all 3 items

PDB-3acw:
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-651

PDB-4e9z:
Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with quinuclidine BPH-651 in the S1 site

PDB-4ea0:
Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651

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