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SummaryGeometryRelated PDB entries

BK3

Summary
Name:3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C22 H24 N6
Formal charge:0
Formula weight:372.466 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits1.7.03-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N
SMILES_CANONICALCACTVS3.370Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12
SMILESCACTVS3.370Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N
InChIInChI1.03InChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26)
InChIKeyInChI1.03MMRLNUFECMEMSQ-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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