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- ChemComp-W2K: 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: W2K
NameName: 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide

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Chemical information

Composition
Formula: C22H23N5O2 / Number of atoms: 52 / Formula weight: 389.45 / Formal charge: 0
Others

4cv9

Type: non-polymer / PDB classification: HETAIN / Three letter code: W2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CV9
History
Create componentMar 24, 2014
Initial releaseApr 8, 2015
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(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCN(C)CC4
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4

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InChI

InChI 1.03InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)19-4-2-17(3-5-19)21(28)25-20-14-18(15-24-22(20)29)16-6-8-23-9-7-16/h2-9,14-15H,10-13H2,1H3,(H,24,29)(H,25,28)

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InChIKey

InChI 1.03GPWFEKSGAWXQOP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-methylpiperazin-1-yl)-N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide
OpenEye OEToolkits 1.7.64-(4-methylpiperazin-1-yl)-N-(2-oxidanylidene-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4cv9:
MPS1 kinase with 3-aminopyridin-2-one inhibitors

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