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- ChemComp-MPZ: 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: MPZ
NameName: 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide
Synonyms: 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE

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Chemical information

Composition
Formula: C28H29N7O / Number of atoms: 65 / Formula weight: 479.576 / Formal charge: 0
Others

1y57

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MPZ / Model coordinates PDB-ID: 1Y57
History
Create componentDec 8, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C(Nc3cccc(Nc2nc(c1cccnc1)ccn2)c3)c4ccc(cc4)CN5CCN(CC5)C
CACTVS 3.341CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3
OpenEye OEToolkits 1.5.0CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc4nccc(n4)c5cccnc5

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(Nc4nccc(n4)c5cccnc5)c3
OpenEye OEToolkits 1.5.0CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3cccc(c3)Nc4nccc(n4)c5cccnc5

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InChI

InChI 1.03InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)

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InChIKey

InChI 1.03JHMBUEWQJDGKGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(4-methylpiperazin-1-yl)methyl]-N-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide
OpenEye OEToolkits 1.5.04-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-1y57:
Structure of unphosphorylated c-Src in complex with an inhibitor

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