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SummaryGeometryRelated PDB entries

5QG

Summary
Name:3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Formula:C23 H27 N3 O2 S
Formal charge:0
Formula weight:409.544 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.43,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3
InChIKeyInChI1.03CITLGGQQUFMBKB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
SMILESCACTVS3.385CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits2.0.4CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C
SMILESOpenEye OEToolkits2.0.4CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C

222415

數據於2024-07-10公開中

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