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- ChemComp-PD5: 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: PD5
NameName: 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
Synonyms: 1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

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Chemical information

Composition
Formula: C22H20F3N7O / Number of atoms: 53 / Formula weight: 455.436 / Formal charge: 0
Others

3el8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PD5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EL8
History
Create componentOct 6, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(c3nn(c2ncnc(c23)N)C(C)C)cc4
CACTVS 3.341CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.341CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)

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InChIKey

InChI 1.03LEERPLGXOHLQPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.01-[4-(4-amino-1-propan-2-yl-pyrazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 2 items

PDB-3el8:
Crystal structure of c-Src in complex with pyrazolopyrimidine 5

PDB-3qlf:
Crystal structure of the L317I mutant of the C-src tyrosine kinase domain complexed with pyrazolopyrimidine 5

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