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- ChemComp-RK2: 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: RK2
NameName: 4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

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Chemical information

Composition
Formula: C20H21N7O / Number of atoms: 49 / Formula weight: 375.427 / Formal charge: 0
Others

7aka

Type: non-polymer / PDB classification: HETAIN / Three letter code: RK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AKA
History
Create componentSep 30, 2020
Initial releaseMay 26, 2021
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 3.385C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1CC(C)Oc3ccccn3)c4cc(nc(c4)N)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1C[C@@H](C)Oc3ccccn3)c4cc(nc(c4)N)N

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InChI

InChI 1.03InChI=1S/C20H21N7O/c1-12(28-19-5-3-4-8-23-19)11-27-13(2)24-16-7-6-15(25-20(16)27)14-9-17(21)26-18(22)10-14/h3-10,12H,11H2,1-2H3,(H4,21,22,26)/t12-/m1/s1

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InChIKey

InChI 1.03CCUMIOKJQCVBML-GFCCVEGCSA-N

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PDB entries

Showing all 1 items

PDB-7aka:
Structure of DYRK1A in complex with compound 54

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