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SummaryGeometryRelated PDB entries

GEZ

Summary
Name:6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
Formula:C19 H24 N4 O3 S
Formal charge:0
Formula weight:388.484 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.66-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
InChIKeyInChI1.03LHPFRDAGGDMRMZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C
SMILESCACTVS3.385COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(n[nH]c1Nc2ccnc3c2cc(c(c3)OC)S(=O)(=O)C(C)(C)C)C
SMILESOpenEye OEToolkits2.0.6Cc1c(n[nH]c1Nc2ccnc3c2cc(c(c3)OC)S(=O)(=O)C(C)(C)C)C

223532

数据于2024-08-07公开中

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