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- ChemComp-5OQ: ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OQ
NameName: ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine

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Chemical information

Composition
Formula: C21H20N4O2 / Number of atoms: 47 / Formula weight: 360.409 / Formal charge: 0
Others

5ei6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5OQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EI6
History
Create componentOct 30, 2015
Initial releaseApr 20, 2016
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 3.385COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)OC

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InChI

InChI 1.03InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)

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InChIKey

InChI 1.03SEROCBXXHACDIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine

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PDB entries

Showing all 1 items

PDB-5ei6:
Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

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