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SummaryGeometryRelated PDB entries

KFY

Summary
Name:9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
Formula:C19 H23 N5 O3
Formal charge:0
Formula weight:369.418 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.019-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
OpenEye OEToolkits2.0.69-[(~{E})-but-2-enyl]-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c12ncnc(c1nc(n2C\C=C\C)Cc3cc(OC)c(OC)c(c3)OC)N
InChIInChI1.03InChI=1S/C19H23N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+
InChIKeyInChI1.03ZAFMHPQRCYVTLV-AATRIKPKSA-N
SMILES_CANONICALCACTVS3.385COc1cc(Cc2nc3c(N)ncnc3n2C/C=C/C)cc(OC)c1OC
SMILESCACTVS3.385COc1cc(Cc2nc3c(N)ncnc3n2CC=CC)cc(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits2.0.6C/C=C/Cn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
SMILESOpenEye OEToolkits2.0.6CC=CCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC

218853

PDB entries from 2024-04-24

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