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SummaryGeometryRelated PDB entries

45O

Summary
Name:6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
Formula:C13 H24 N6
Formal charge:0
Formula weight:264.37 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits1.9.26-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-N4,N4-dimethyl-1,3,5-triazine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C
InChIInChI1.03InChI=1S/C13H24N6/c1-9-5-10(2)7-19(6-9)8-11-15-12(14)17-13(16-11)18(3)4/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)/t9-,10+
InChIKeyInChI1.03XCUJQKCZUHQRMB-AOOOYVTPSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
SMILESCACTVS3.385C[CH]1C[CH](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@@H]1C[C@@H](CN(C1)Cc2nc(nc(n2)N(C)C)N)C
SMILESOpenEye OEToolkits1.9.2CC1CC(CN(C1)Cc2nc(nc(n2)N(C)C)N)C

222624

数据于2024-07-17公开中

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