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- ChemComp-7XU: 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-puri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XU
NameName: 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine

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Chemical information

Composition
Formula: C28H34N8 / Number of atoms: 70 / Formula weight: 482.623 / Formal charge: 0
Others

5x28

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7XU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X28
History
Create componentFeb 6, 2017
Initial releaseFeb 7, 2018
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

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCCC6

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCCC6

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InChI

InChI 1.03InChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33)

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InChIKey

InChI 1.03AHHAKQCKRCKTEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.69-cyclohexyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine

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PDB entries

Showing all 2 items

PDB-5x28:
Crystal structure of EGFR 696-1022 L858R in complex with SKLB(6)

PDB-5x2f:
Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(6)

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