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SummaryGeometryRelated PDB entries

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Summary
Name:(2~{R})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula:C20 H36 N6 O
Formal charge:0
Formula weight:376.539 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0(2~{R})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C20H36N6O/c1-5-7-8-9-10-11-12-21-18-17-19(26(14-22-17)15(3)4)25-20(24-18)23-16(6-2)13-27/h14-16,27H,5-13H2,1-4H3,(H2,21,23,24,25)/t16-/m1/s1
InChIKeyInChI1.06PBCJJKFPGZLSLZ-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCNc1nc(N[C@H](CC)CO)nc2n(cnc12)C(C)C
SMILESCACTVS3.385CCCCCCCCNc1nc(N[CH](CC)CO)nc2n(cnc12)C(C)C
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCCCCCCCNc1c2c(nc(n1)N[C@H](CC)CO)n(cn2)C(C)C
SMILESOpenEye OEToolkits3.1.0.0CCCCCCCCNc1c2c(nc(n1)NC(CC)CO)n(cn2)C(C)C

221051

PDB entries from 2024-06-12

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