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- ChemComp-RW3: N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: RW3
NameName: N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide

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Chemical information

Composition
Formula: C29H28N10OS / Number of atoms: 69 / Formula weight: 564.664 / Formal charge: 0
Others

2wxj

Type: non-polymer / PDB classification: HETAIN / Three letter code: RW3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WXJ
History
Create componentNov 9, 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 10.04O=C(Nc1nc2ccc(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5)C
CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47
OpenEye OEToolkits 1.6.1CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc5cc6ccccc6nc5N7CCN(CC7)C)N

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SMILES CANONICAL

CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc47
OpenEye OEToolkits 1.6.1CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc5cc6ccccc6nc5N7CCN(CC7)C)N

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InChI

InChI 1.03InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40)

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InChIKey

InChI 1.03PROYLAOFEKHQGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide
OpenEye OEToolkits 1.6.1N-[6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[4,5-e]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-2wxj:
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with INK654.

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