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- ChemComp-EZR: 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EZR
NameName: 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline

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Chemical information

Composition
Formula: C26H27N7O / Number of atoms: 61 / Formula weight: 453.539 / Formal charge: 0
Others

3ezr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EZR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EZR
History
Create componentOct 24, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(c1cc(N)ccc1c2cc3c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C
CACTVS 3.341COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc(N6CCN(C)CC6)c5n4)c2
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(cc5[nH]n4)c6ccc(cc6OC)N

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InChI

InChI 1.03InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)

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InChIKey

InChI 1.03XONAFDRMWJEXGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
OpenEye OEToolkits 1.5.03-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

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PDB entries

Showing all 1 items

PDB-3ezr:
CDK-2 with indazole inhibitor 17 bound at its active site

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