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- ChemComp-RB1: 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: RB1
NameName: 3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-D]pyrimidin-3-yl)methyl]phenol

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Chemical information

Composition
Formula: C16H19N5O / Number of atoms: 41 / Formula weight: 297.355 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: RB1
History
Create componentNov 15, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / 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 10.04n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N
CACTVS 3.341CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)

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InChIKey

InChI 1.03QMAIQPBRCNEJAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol
OpenEye OEToolkits 1.5.03-[(4-amino-1-tert-butyl-pyrazolo[4,5-e]pyrimidin-3-yl)methyl]phenol

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PDB entries

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PDB-2piq:
androgen receptor LBD with small molecule

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