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- ChemComp-M2Z: 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]pipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: M2Z
NameName: 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine

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Chemical information

Composition
Formula: C25H29N3O3 / Number of atoms: 60 / Formula weight: 419.516 / Formal charge: 0
Others

6szm

Type: non-polymer / PDB classification: HETAIN / Three letter code: M2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SZM
History
Create componentOct 2, 2019
Other modificationOct 8, 2019
Initial releaseOct 16, 2019
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)N4CCNCC4
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)N4CCNCC4

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InChI

InChI 1.03InChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3

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InChIKey

InChI 1.03RKBYYWVZFBATHQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6szm:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009

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