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- ChemComp-Q5Z: 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5Z
NameName: 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine

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Chemical information

Composition
Formula: C26H30N2O3 / Number of atoms: 61 / Formula weight: 418.528 / Formal charge: 0
Others

6z36

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z36
History
Create componentMay 19, 2020
Initial releaseMay 27, 2020
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 3.385COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4

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InChI

InChI 1.03InChI=1S/C26H30N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-8,13-16,19,27H,9-12H2,1-4H3

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InChIKey

InChI 1.03WGZBSMWSGOJXPI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z36:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118

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