data_A1EWW
# 
_chem_comp.id                                    A1EWW 
_chem_comp.name                                  "2-(3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 F3 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-02 
_chem_comp.pdbx_modified_date                    2025-10-31 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        370.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EWW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9WJI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1EWW C11 C1  C 0 1 Y N N N N N 130.135 134.274 146.522 2.207  0.437  -0.104 C11 A1EWW 1  
A1EWW C12 C2  C 0 1 Y N N N N N 129.000 133.730 147.179 1.001  -0.271 -0.047 C12 A1EWW 2  
A1EWW C15 C3  C 0 1 Y N N N N N 125.939 133.447 149.203 -2.538 -0.966 -0.014 C15 A1EWW 3  
A1EWW C18 C4  C 0 1 Y N N N N N 123.781 133.693 150.852 -5.261 -0.990 -0.027 C18 A1EWW 4  
A1EWW C19 C5  C 0 1 Y N N N N N 123.837 134.462 149.705 -4.609 0.229  -0.139 C19 A1EWW 5  
A1EWW C20 C6  C 0 1 Y N N N N N 124.927 134.336 148.859 -3.225 0.241  -0.132 C20 A1EWW 6  
A1EWW C23 C7  C 0 1 N N N N N N 125.852 136.878 147.645 -1.484 1.932  1.318  C23 A1EWW 7  
A1EWW C24 C8  C 0 1 N N N N N N 124.945 137.857 148.382 -0.674 3.230  1.322  C24 A1EWW 8  
A1EWW C01 C9  C 0 1 N N N N N N 127.069 130.818 147.889 -0.746 -3.468 0.247  C01 A1EWW 9  
A1EWW C03 C10 C 0 1 Y N N N N N 128.752 132.399 147.067 1.039  -1.672 0.090  C03 A1EWW 10 
A1EWW C05 C11 C 0 1 Y N N N N N 130.635 132.057 145.718 3.344  -1.658 0.099  C05 A1EWW 11 
A1EWW C06 C12 C 0 1 Y N N N N N 130.946 133.411 145.790 3.387  -0.278 -0.029 C06 A1EWW 12 
A1EWW C07 C13 C 0 1 N N N N N N 132.172 133.946 145.073 4.712  0.436  -0.100 C07 A1EWW 13 
A1EWW C14 C14 C 0 1 Y N N N N N 127.179 133.270 148.320 -1.058 -0.970 0.001  C14 A1EWW 14 
A1EWW C17 C15 C 0 1 Y N N N N N 124.824 132.834 151.140 -4.516 -2.151 0.087  C17 A1EWW 15 
A1EWW F08 F1  F 0 1 N N N N N N 131.843 135.118 144.464 4.812  1.340  0.963  F08 A1EWW 16 
A1EWW F09 F2  F 0 1 N N N N N N 133.165 134.168 145.980 5.751  -0.498 -0.016 F09 A1EWW 17 
A1EWW F10 F3  F 0 1 N N N N N N 132.591 133.035 144.152 4.805  1.129  -1.311 F10 A1EWW 18 
A1EWW N02 N1  N 0 1 Y N N N N N 127.635 132.145 147.778 -0.274 -2.087 0.117  N02 A1EWW 19 
A1EWW N04 N2  N 0 1 Y N N N N N 129.571 131.598 146.345 2.199  -2.305 0.162  N04 A1EWW 20 
A1EWW N13 N3  N 0 1 Y N N N N N 128.011 134.252 147.963 -0.301 0.095  -0.095 N13 A1EWW 21 
A1EWW N16 N4  N 0 1 Y N N N N N 125.851 132.747 150.318 -3.200 -2.112 0.091  N16 A1EWW 22 
A1EWW O22 O1  O 0 1 N N N N N N 123.552 135.674 147.011 -1.413 1.532  -1.319 O22 A1EWW 23 
A1EWW O25 O2  O 0 1 N N N N N N 125.385 134.636 146.175 -3.361 2.745  -0.396 O25 A1EWW 24 
A1EWW S21 S1  S 0 1 N N N N N N 124.929 135.353 147.364 -2.344 1.761  -0.270 S21 A1EWW 25 
A1EWW H1  H1  H 0 1 N N N N N N 130.363 135.328 146.588 2.216  1.512  -0.209 H1  A1EWW 26 
A1EWW H2  H2  H 0 1 N N N N N N 122.932 133.763 151.516 -6.341 -1.033 -0.029 H2  A1EWW 27 
A1EWW H3  H3  H 0 1 N N N N N N 123.041 135.153 149.471 -5.169 1.148  -0.230 H3  A1EWW 28 
A1EWW H4  H4  H 0 1 N N N N N N 126.744 136.667 148.254 -0.814 1.085  1.461  H4  A1EWW 29 
A1EWW H5  H5  H 0 1 N N N N N N 126.160 137.310 146.681 -2.216 1.957  2.126  H5  A1EWW 30 
A1EWW H6  H6  H 0 1 N N N N N N 125.489 138.796 148.564 0.057  3.204  0.514  H6  A1EWW 31 
A1EWW H7  H7  H 0 1 N N N N N N 124.054 138.062 147.771 -1.345 4.077  1.179  H7  A1EWW 32 
A1EWW H8  H8  H 0 1 N N N N N N 124.637 137.419 149.343 -0.158 3.333  2.276  H8  A1EWW 33 
A1EWW H9  H9  H 0 1 N N N N N N 126.165 130.855 148.515 -0.873 -3.711 1.301  H9  A1EWW 34 
A1EWW H10 H10 H 0 1 N N N N N N 126.806 130.447 146.887 -1.700 -3.576 -0.269 H10 A1EWW 35 
A1EWW H11 H11 H 0 1 N N N N N N 127.806 130.143 148.349 -0.015 -4.144 -0.197 H11 A1EWW 36 
A1EWW H12 H12 H 0 1 N N N N N N 131.263 131.385 145.151 4.269  -2.212 0.157  H12 A1EWW 37 
A1EWW H13 H13 H 0 1 N N N N N N 124.798 132.234 152.038 -5.021 -3.102 0.174  H13 A1EWW 38 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1EWW F10 C07 SING N N 1  
A1EWW F08 C07 SING N N 2  
A1EWW C07 C06 SING N N 3  
A1EWW C07 F09 SING N N 4  
A1EWW C05 C06 DOUB Y N 5  
A1EWW C05 N04 SING Y N 6  
A1EWW C06 C11 SING Y N 7  
A1EWW O25 S21 DOUB N N 8  
A1EWW N04 C03 DOUB Y N 9  
A1EWW C11 C12 DOUB Y N 10 
A1EWW O22 S21 DOUB N N 11 
A1EWW C03 C12 SING Y N 12 
A1EWW C03 N02 SING Y N 13 
A1EWW C12 N13 SING Y N 14 
A1EWW S21 C23 SING N N 15 
A1EWW S21 C20 SING N N 16 
A1EWW C23 C24 SING N N 17 
A1EWW N02 C01 SING N N 18 
A1EWW N02 C14 SING Y N 19 
A1EWW N13 C14 DOUB Y N 20 
A1EWW C14 C15 SING N N 21 
A1EWW C20 C15 DOUB Y N 22 
A1EWW C20 C19 SING Y N 23 
A1EWW C15 N16 SING Y N 24 
A1EWW C19 C18 DOUB Y N 25 
A1EWW N16 C17 DOUB Y N 26 
A1EWW C18 C17 SING Y N 27 
A1EWW C11 H1  SING N N 28 
A1EWW C18 H2  SING N N 29 
A1EWW C19 H3  SING N N 30 
A1EWW C23 H4  SING N N 31 
A1EWW C23 H5  SING N N 32 
A1EWW C24 H6  SING N N 33 
A1EWW C24 H7  SING N N 34 
A1EWW C24 H8  SING N N 35 
A1EWW C01 H9  SING N N 36 
A1EWW C01 H10 SING N N 37 
A1EWW C01 H11 SING N N 38 
A1EWW C05 H12 SING N N 39 
A1EWW C17 H13 SING N N 40 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1EWW InChI            InChI                1.06  "InChI=1S/C15H13F3N4O2S/c1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2/h4-8H,3H2,1-2H3" 
A1EWW InChIKey         InChI                1.06  AVOKNZWKPLQRGP-UHFFFAOYSA-N                                                                                          
A1EWW SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)c1cccnc1c2nc3cc(cnc3n2C)C(F)(F)F"                                                                      
A1EWW SMILES           CACTVS               3.385 "CC[S](=O)(=O)c1cccnc1c2nc3cc(cnc3n2C)C(F)(F)F"                                                                      
A1EWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1cccnc1c2nc3cc(cnc3n2C)C(F)(F)F"                                                                        
A1EWW SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)c1cccnc1c2nc3cc(cnc3n2C)C(F)(F)F"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EWW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-(3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EWW "Create component" 2025-09-02 PDBC 
A1EWW "Initial release"  2025-11-05 RCSB 
# 
