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- ChemComp-6S7: 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6S7
NameName: 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine
Synonyms: 2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine

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Chemical information

Composition
Formula: C16H26N4O / Number of atoms: 47 / Formula weight: 290.404 / Formal charge: 0
Others

5ke4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6S7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KE4
History
Create componentJun 13, 2016
Initial releaseJul 6, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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

CACTVS 3.385CN(C)CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2
OpenEye OEToolkits 2.0.5CN(C)CCOc1cc(cnc1)N2CC3CC(C2)CNC3

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SMILES CANONICAL

CACTVS 3.385CN(C)CCOc1cncc(c1)N2C[C@H]3CNC[C@H](C3)C2
OpenEye OEToolkits 2.0.5CN(C)CCOc1cc(cnc1)N2C[C@@H]3C[C@H](C2)CNC3

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InChI

InChI 1.03InChI=1S/C16H26N4O/c1-19(2)3-4-21-16-6-15(9-18-10-16)20-11-13-5-14(12-20)8-17-7-13/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3/t13-,14+

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InChIKey

InChI 1.03YXMGPQOPWMCEQM-OKILXGFUSA-N

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PDB entries

Showing all 1 items

PDB-5ke4:
Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 6 nicotinic acetylcholine receptor in complex with 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)- N,N-dimethylethanamine (BPC)

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