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- ChemComp-Q09: 2-(4-ethoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]quino... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q09
NameName: 2-(4-ethoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide

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Chemical information

Composition
Formula: C27H33N3O2 / Number of atoms: 65 / Formula weight: 431.57 / Formal charge: 0
Others

8ikf
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q09 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IKF
History
Create componentMar 9, 2023
Initial releaseSep 27, 2023
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 3.385CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[CH]3C)c4ccccc4n2
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NCCCN4CCCCC4C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[C@H]3C)c4ccccc4n2
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NCCCN4CCCC[C@H]4C

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InChI

InChI 1.06InChI=1S/C27H33N3O2/c1-3-32-22-14-12-21(13-15-22)26-19-24(23-10-4-5-11-25(23)29-26)27(31)28-16-8-18-30-17-7-6-9-20(30)2/h4-5,10-15,19-20H,3,6-9,16-18H2,1-2H3,(H,28,31)/t20-/m1/s1

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InChIKey

InChI 1.06CJAGKBRBMHETMY-HXUWFJFHSA-N

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PDB entries

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PDB-8jzx:
SLC15A4 inhibitor complex

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