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- ChemComp-LW4: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: LW4
NameName: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione

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Chemical information

Composition
Formula: C25H22N6O2 / Number of atoms: 55 / Formula weight: 438.481 / Formal charge: 0
Others

3iw4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IW4
History
Create componentSep 8, 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=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c5nc(nc4ccccc45)N6CCN(C)CC6
CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6

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SMILES CANONICAL

CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6

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InChI

InChI 1.03InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

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InChIKey

InChI 1.03OAVGBZOFDPFGPJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.023-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.6.13-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

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PDB entries

Showing all 1 items

PDB-3iw4:
Crystal structure of PKC alpha in complex with NVP-AEB071

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