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SummaryGeometryRelated PDB entries

FX2

Summary
Name:7-methoxy-3-methyl-2-[1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrazol-4-yl]-3~{H}-quinolin-4-one
Formula:C22 H18 F3 N3 O3
Formal charge:0
Formula weight:429.392 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.67-methoxy-3-methyl-2-[1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrazol-4-yl]-3~{H}-quinolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H18F3N3O3/c1-13-20(27-19-9-17(30-2)7-8-18(19)21(13)29)15-10-26-28(12-15)11-14-3-5-16(6-4-14)31-22(23,24)25/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyInChI1.03MHUJCWZTTGWJRK-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2C(=O)[C@@H](C)C(=Nc2c1)c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3
SMILESCACTVS3.385COc1ccc2C(=O)[CH](C)C(=Nc2c1)c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1C(=O)c2ccc(cc2N=C1c3cnn(c3)Cc4ccc(cc4)OC(F)(F)F)OC
SMILESOpenEye OEToolkits2.0.6CC1C(=O)c2ccc(cc2N=C1c3cnn(c3)Cc4ccc(cc4)OC(F)(F)F)OC

218500

PDB entries from 2024-04-17

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