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SummaryGeometryRelated PDB entries

KS1

Summary
Name:1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C17 H17 N7
Formal charge:0
Formula weight:319.364 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits1.5.01-cyclopentyl-3-(1H-pyrrolo[3,2-e]pyridin-5-yl)pyrazolo[4,5-e]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
SMILES_CANONICALCACTVS3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
SMILESCACTVS3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
SMILES_CANONICALOpenEye OEToolkits1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
SMILESOpenEye OEToolkits1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
InChIInChI1.03InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
InChIKeyInChI1.03NVRXTLZYXZNATH-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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