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- ChemComp-ER4: (3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-aza... -

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Basic information

EntryDatabase: PDB chemical components / ID: ER4
NameName: (3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol

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Chemical information

Composition
Formula: C25H30N2O3 / Number of atoms: 60 / Formula weight: 406.517 / Formal charge: 0
Others

3wce

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ER4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WCE
History
Create componentJun 13, 2013
Initial releaseJun 18, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4
CACTVS 3.370COCCCOc1ccc(C#C[C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
OpenEye OEToolkits 1.7.6COCCCOc1ccc(c(n1)Cc2ccccc2)C#CC3(CN4CCC3CC4)O

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SMILES CANONICAL

CACTVS 3.370COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
OpenEye OEToolkits 1.7.6COCCCOc1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4)O

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InChI

InChI 1.03InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1

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InChIKey

InChI 1.03HVIKCINYHLGLMN-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
OpenEye OEToolkits 1.7.6(3R)-3-[2-[6-(3-methoxypropoxy)-2-(phenylmethyl)pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

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PDB entries

Showing all 2 items

PDB-3wce:
The complex structure of TcSQS with ligand, ER119884

PDB-3wcm:
The complex structure of HsSQS wtih ligand, ER119884

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