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SummaryGeometryRelated PDB entries

D2O

Summary
Name:6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
Formula:C24 H25 N5 O2
Formal charge:0
Formula weight:415.488 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits1.7.06-[(2-methoxy-5-phenethyloxy-phenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1cc(c(c2c1nc(nc2N)N)C)Cc4cc(OCCc3ccccc3)ccc4OC
SMILES_CANONICALCACTVS3.370COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C
SMILESCACTVS3.370COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)c4c3C
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCc4ccccc4
SMILESOpenEye OEToolkits1.7.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCc4ccccc4
InChIInChI1.03InChI=1S/C24H25N5O2/c1-15-18(14-27-23-21(15)22(25)28-24(26)29-23)12-17-13-19(8-9-20(17)30-2)31-11-10-16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3,(H4,25,26,27,28,29)
InChIKeyInChI1.03VSDLZXWDJQMRIQ-UHFFFAOYSA-N

220472

PDB entries from 2024-05-29

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