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- ChemComp-596: (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylme... -

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Basic information

EntryDatabase: PDB chemical components / ID: 596
NameName: (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one

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Chemical information

Composition
Formula: C22H22N4O3 / Number of atoms: 51 / Formula weight: 390.435 / Formal charge: 0
Others

3umw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 596 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UMW
History
Create componentNov 30, 2011
Initial releaseSep 28, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem_TPharma / SureChEMBL / 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=C1c4ccc(OC)c(c4O/C1=C\c3nnc2ccccc23)CN5CCNCC5
CACTVS 3.370COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4n[nH]c5ccccc45
OpenEye OEToolkits 1.7.6COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c5ccccc5[nH]n4)C2=O

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SMILES CANONICAL

CACTVS 3.370COc1ccc2C(=O)C(/Oc2c1CN3CCNCC3)=C/c4n[nH]c5ccccc45
OpenEye OEToolkits 1.7.6COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c5ccccc5[nH]n4)/C2=O

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InChI

InChI 1.03InChI=1S/C22H22N4O3/c1-28-19-7-6-15-21(27)20(12-18-14-4-2-3-5-17(14)24-25-18)29-22(15)16(19)13-26-10-8-23-9-11-26/h2-7,12,23H,8-11,13H2,1H3,(H,24,25)/b20-12-

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InChIKey

InChI 1.03HZMQZYRYZGLOKJ-NDENLUEZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one
OpenEye OEToolkits 1.7.6(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

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PDB entries

Showing all 1 items

PDB-3umw:
Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one

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