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- ChemComp-JWN: 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JWN
NameName: 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide

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Chemical information

Composition
Formula: C28H30N6O2 / Number of atoms: 66 / Formula weight: 482.577 / Formal charge: 0
Others

6raa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RAA
History
Create componentApr 5, 2019
Initial releaseApr 24, 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 3.385CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4ccncc4)C(=O)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4ccncc4)C(=O)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C28H30N6O2/c1-28(2,27(36)33-16-14-32(3)15-17-33)23-7-4-21(5-8-23)26(35)31-24-19-34-18-22(6-9-25(34)30-24)20-10-12-29-13-11-20/h4-13,18-19H,14-17H2,1-3H3,(H,31,35)

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InChIKey

InChI 1.03IEFFSHLHNYVSEF-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6raa:
CLK1 Kinase domain with bound imidazopyridin inhibitor TP003

PDB-6rct:
Crystal structure of CLK3 in complex with T3-CLK

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