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SummaryGeometryRelated PDB entries

A1BJE

Summary
Name:3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C17 H13 N5 O
Formal charge:0
Formula weight:303.318 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.523-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits3.1.0.03-(4-phenoxyphenyl)-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Nc1ncnc2[NH]nc(c12)c1ccc(Oc2ccccc2)cc1
InChIInChI1.06InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)
InChIKeyInChI1.06YYVUOZULIDAKRN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1ncnc2[nH]nc(c3ccc(Oc4ccccc4)cc3)c12
SMILESCACTVS3.385Nc1ncnc2[nH]nc(c3ccc(Oc4ccccc4)cc3)c12
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4[nH]n3)N
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4[nH]n3)N

248942

PDB entries from 2026-02-11

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