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- ChemComp-RW4: 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)q... -

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Basic information

EntryDatabase: PDB chemical components / ID: RW4
NameName: 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C27H26N10S / Number of atoms: 64 / Formula weight: 522.627 / Formal charge: 0
Others

2wxk

Type: non-polymer / PDB classification: HETAIN / Three letter code: RW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WXK
History
Create componentNov 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / ZINC / 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 10.04n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5
CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
OpenEye OEToolkits 1.6.1CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N

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SMILES CANONICAL

CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
OpenEye OEToolkits 1.6.1CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N

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InChI

InChI 1.03InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)

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InChIKey

InChI 1.03UNSGOTITAWKECZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.6.13-(2-amino-1,3-benzothiazol-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[4,5-e]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-2wxk:
The crystal structure of the murine class IA PI 3-kinase p110delta in complex with INK666.

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