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- ChemComp-P8Z: 2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: P8Z
NameName: 2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
Synonyms: dimethyl-methylpiperazinyl-benzyl-aminopyridazinone

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Chemical information

Composition
Formula: C18H25N5O / Number of atoms: 49 / Formula weight: 327.424 / Formal charge: 0
Others

6yqs

Type: non-polymer / PDB classification: HETAIN / Three letter code: P8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YQS
History
Create componentApr 18, 2020
Modify synonymsJun 5, 2020
Initial releaseMar 24, 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 3.385CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.7CC1=C(C=NN(C1=O)C)NCc2ccccc2N3CCN(CC3)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.7CC1=C(C=NN(C1=O)C)NCc2ccccc2N3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C18H25N5O/c1-14-16(13-20-22(3)18(14)24)19-12-15-6-4-5-7-17(15)23-10-8-21(2)9-11-23/h4-7,13,19H,8-12H2,1-3H3

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InChIKey

InChI 1.03HONYBLSJNSYWKQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yqs:
BRD9 with methylpiperazinyl-benzyl-amino-dimethylpyridazinone

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