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- ChemComp-DXR: 3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: DXR
NameName: 3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C16H18BrN5 / Number of atoms: 40 / Formula weight: 360.252 / Formal charge: 0
Others

3ma6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DXR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MA6
History
Create componentMar 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / Nikkaji / 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 12.01Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C
CACTVS 3.370CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.7.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.7.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)

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InChIKey

InChI 1.03FTICVONBLRGQJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.03-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 2 items

PDB-3ma6:
Crystal structure of kinase domain of TgCDPK1 in presence of 3BrB-PP1

PDB-4qox:
Crystal Structure of CDPK4 from Plasmodium Falciparum, PF3D7_0717500

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