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SummaryGeometryRelated PDB entries

CJM

Summary
Name:2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
Formula:C22 H26 F2 N8 O
Formal charge:0
Formula weight:456.492 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
OpenEye OEToolkits2.0.62-[(2~{S})-1-[6-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-ethyl-purin-2-yl]piperidin-2-yl]ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCn3c2nc(N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F)F
InChIInChI1.03InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1
InChIKeyInChI1.03HVFVQLFPRQYJTR-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[C@H]5CCO
SMILESCACTVS3.385CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[CH]5CCO
SMILES_CANONICALOpenEye OEToolkits2.0.6CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCC[C@H]5CCO
SMILESOpenEye OEToolkits2.0.6CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCCC5CCO

218853

PDB entries from 2024-04-24

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