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SummaryGeometryRelated PDB entries

HJF

Summary
Name:5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
Formula:C19 H22 N4 O3
Formal charge:0
Formula weight:354.403 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.75-[(3~{S})-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H22N4O3/c1-19(2)8-13(11-26-19)17-15(24-3)10-23-18(22-17)14(9-21-23)12-5-6-20-16(7-12)25-4/h5-7,9-10,13H,8,11H2,1-4H3/t13-/m1/s1
InChIKeyInChI1.03PETJVBHONPBYQW-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[C@H]4COC(C)(C)C4
SMILESCACTVS3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(C)(C)C4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(C[C@H](CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C
SMILESOpenEye OEToolkits2.0.7CC1(CC(CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C

223790

PDB entries from 2024-08-14

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