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- ChemComp-HET: 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PU... -

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Basic information

EntryDatabase: PDB chemical components / ID: HET
NameName: 3-[2-(2-cyclopentyl-6-{[4-(dimethylphosphoryl)phenyl]amino}-9H-purin-9-yl)ethyl]phenol

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Chemical information

Composition
Formula: C26H30N5O2P / Number of atoms: 64 / Formula weight: 475.522 / Formal charge: 0
Others

2bdj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HET / Model coordinates PDB-ID: 2BDJ
History
Create componentNov 2, 2005
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=P(c1ccc(cc1)Nc4nc(nc2c4ncn2CCc3cccc(O)c3)C5CCCC5)(C)C
CACTVS 3.341C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1
OpenEye OEToolkits 1.5.0CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O

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SMILES CANONICAL

CACTVS 3.341C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1
OpenEye OEToolkits 1.5.0CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O

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InChI

InChI 1.03InChI=1S/C26H30N5O2P/c1-34(2,33)22-12-10-20(11-13-22)28-25-23-26(30-24(29-25)19-7-3-4-8-19)31(17-27-23)15-14-18-6-5-9-21(32)16-18/h5-6,9-13,16-17,19,32H,3-4,7-8,14-15H2,1-2H3,(H,28,29,30)

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InChIKey

InChI 1.03VVOYROSONSLQQK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[2-(2-cyclopentyl-6-{[4-(dimethylphosphoryl)phenyl]amino}-9H-purin-9-yl)ethyl]phenol
OpenEye OEToolkits 1.5.03-[2-[2-cyclopentyl-6-[(4-dimethylphosphorylphenyl)amino]purin-9-yl]ethyl]phenol

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PDB entries

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PDB-2bdj:
Src kinase in complex with inhibitor AP23464

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