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- ChemComp-5O7: ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5O7
NameName: ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C19H18N6O2 / Number of atoms: 45 / Formula weight: 362.385 / Formal charge: 0
Others

5ei2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5O7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EI2
History
Create componentOct 29, 2015
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2c3c(ccn2)cnc(n3)Nc4ccc(cc4OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c(OC)c1
OpenEye OEToolkits 2.0.4Cn1cc(cn1)c2c3c(ccn2)cnc(n3)Nc4ccc(cc4OC)OC

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InChI

InChI 1.03InChI=1S/C19H18N6O2/c1-25-11-13(10-22-25)17-18-12(6-7-20-17)9-21-19(24-18)23-15-5-4-14(26-2)8-16(15)27-3/h4-11H,1-3H3,(H,21,23,24)

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InChIKey

InChI 1.03YOEFXWPAQVJLHB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-5ei2:
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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