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

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Basic information

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

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Chemical information

Composition
Formula: C15H16ClN5O / Number of atoms: 38 / Formula weight: 317.773 / Formal charge: 0
Others

4ihp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IHP
History
Create componentJan 15, 2013
Initial releaseJan 15, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
CACTVS 3.370CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)

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InChIKey

InChI 1.03FOCSESRERLFAOP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.61-tert-butyl-3-(3-chloranylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 2 items

PDB-4ihp:
Crystal structure of TgCDPK1 with inhibitor bound

PDB-5f0a:
CRYSTAL STRUCTURE OF PVX_084705 WITH BOUND 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine INHIBITOR

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