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- ChemComp-071: 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 071
NameName: 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

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Chemical information

Composition
Formula: C23H28N8O2 / Number of atoms: 61 / Formula weight: 448.521 / Formal charge: 0
Others

3kb7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KB7
History
Create componentOct 22, 2009
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 11.02O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
CACTVS 3.352COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5
OpenEye OEToolkits 1.7.0Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.352COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5
OpenEye OEToolkits 1.7.0Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)

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InChIKey

InChI 1.03SWTRIZHCIUWGAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.028-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
OpenEye OEToolkits 1.6.18-[[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3kb7:
Crystal structure of Polo-like kinase 1 in complex with a pyrazoloquinazoline inhibitor

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