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- ChemComp-L7O: N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: L7O
NameName: N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide
Synonyms: 3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one

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Chemical information

Composition
Formula: C22H24N6O2 / Number of atoms: 54 / Formula weight: 404.465 / Formal charge: 0
Others

3qgy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L7O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QGY
History
Create componentMay 26, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01O=C2NC=C(c1nc(ncc1)NC)C=C2NC(=O)c3ccc(cc3)N4CCCCC4
CACTVS 3.370CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 1.7.2CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4

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SMILES CANONICAL

CACTVS 3.370CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 1.7.2CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4

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InChI

InChI 1.03InChI=1S/C22H24N6O2/c1-23-22-24-10-9-18(27-22)16-13-19(21(30)25-14-16)26-20(29)15-5-7-17(8-6-15)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,30)(H,26,29)(H,23,24,27)

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InChIKey

InChI 1.03MKSQDWBNZVGINB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide
OpenEye OEToolkits 1.7.2N-[5-[2-(methylamino)pyrimidin-4-yl]-2-oxidanylidene-1H-pyridin-3-yl]-4-piperidin-1-yl-benzamide

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PDB entries

Showing all 1 items

PDB-3qgy:
Crystal structure of ITK inhibitor complex

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