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- ChemComp-PD3: 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: PD3
NameName: 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C25H24F3N7O / Number of atoms: 60 / Formula weight: 495.5 / Formal charge: 0
Others

3el7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PD3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EL7
History
Create componentOct 6, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Cc4nn(c3ncnc(c34)N)C5CCCC5
CACTVS 3.341Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N

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InChI

InChI 1.03InChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)

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InChIKey

InChI 1.03RKZUINFXRREENO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.01-[3-[(4-amino-1-cyclopentyl-pyrazolo[4,5-e]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-3el7:
Crystal structure of c-Src in complex with pyrazolopyrimidine 3

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