data_A1AOY
# 
_chem_comp.id                                    A1AOY 
_chem_comp.name                                  "5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H14 F4 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        466.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOY 
_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        7H62 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AOY C4  C1  C 0 1 Y N N N N N -25.738 22.631 4.629  2.943  0.457  0.072  C4  A1AOY 1  
A1AOY C5  C2  C 0 1 Y N N N N N -24.015 22.623 9.228  -1.619 1.329  -0.778 C5  A1AOY 2  
A1AOY C6  C3  C 0 1 Y N N N N N -25.138 22.869 3.346  3.391  -0.905 -0.171 C6  A1AOY 3  
A1AOY C7  C4  C 0 1 N N N N N N -24.617 21.334 9.715  -1.155 2.064  -2.009 C7  A1AOY 4  
A1AOY C10 C5  C 0 1 Y N N N N N -24.698 23.428 8.307  -0.983 1.543  0.440  C10 A1AOY 5  
A1AOY C15 C6  C 0 1 Y N N N N N -24.588 22.001 2.406  4.322  -1.384 -1.118 C15 A1AOY 6  
A1AOY C17 C7  C 0 1 Y N N N N N -24.599 24.754 1.900  3.083  -3.177 0.601  C17 A1AOY 7  
A1AOY C24 C8  C 0 1 Y N N N N N -24.069 22.538 1.252  4.612  -2.724 -1.189 C24 A1AOY 8  
A1AOY C26 C9  C 0 1 Y N N N N N -24.055 23.882 0.973  3.992  -3.624 -0.328 C26 A1AOY 9  
A1AOY C28 C10 C 0 1 Y N N N N N -19.051 26.135 10.052 -5.752 -2.738 1.205  C28 A1AOY 10 
A1AOY S1  S1  S 0 1 N N N N N N -26.951 23.867 6.849  1.351  2.120  1.543  S1  A1AOY 11 
A1AOY C2  C11 C 0 1 Y N N N N N -26.177 23.743 5.296  2.059  0.586  1.041  C2  A1AOY 12 
A1AOY S3  S2  S 0 1 Y N N N N N -25.852 25.163 4.375  1.676  -0.963 1.768  S3  A1AOY 13 
A1AOY N8  N1  N 0 1 N N N N N N -26.019 23.069 7.904  0.087  2.434  0.520  N8  A1AOY 14 
A1AOY C9  C12 C 0 1 Y N N N N N -25.137 24.250 3.081  2.774  -1.816 0.689  C9  A1AOY 15 
A1AOY C11 C13 C 0 1 Y N N N N N -22.732 22.978 9.634  -2.677 0.450  -0.859 C11 A1AOY 16 
A1AOY O12 O1  O 0 1 N N N N N N -26.956 25.251 7.203  0.783  1.899  2.826  O12 A1AOY 17 
A1AOY O13 O2  O 0 1 N N N N N N -28.184 23.151 6.752  2.331  3.116  1.287  O13 A1AOY 18 
A1AOY C14 C14 C 0 1 Y N N N N N -22.104 24.120 9.131  -3.106 -0.230 0.281  C14 A1AOY 19 
A1AOY C16 C15 C 0 1 Y N N N N N -24.079 24.569 7.803  -1.413 0.871  1.579  C16 A1AOY 20 
A1AOY N18 N2  N 0 1 Y N N N N N -18.148 25.216 10.406 -6.349 -2.919 0.042  N18 A1AOY 21 
A1AOY C19 C16 C 0 1 Y N N N N N -22.801 24.904 8.214  -2.464 -0.018 1.500  C19 A1AOY 22 
A1AOY F20 F1  F 0 1 N N N N N N -23.806 20.650 10.519 -1.946 1.690  -3.101 F20 A1AOY 23 
A1AOY F21 F2  F 0 1 N N N N N N -25.740 21.538 10.394 -1.269 3.442  -1.800 F21 A1AOY 24 
A1AOY F22 F3  F 0 1 N N N N N N -24.927 20.503 8.715  0.181  1.740  -2.269 F22 A1AOY 25 
A1AOY C23 C17 C 0 1 Y N N N N N -20.733 24.497 9.573  -4.245 -1.176 0.197  C23 A1AOY 26 
A1AOY C25 C18 C 0 1 N N N N N N -25.918 21.280 5.260  3.456  1.633  -0.720 C25 A1AOY 27 
A1AOY F27 F4  F 0 1 N N N N N N -23.539 21.686 0.342  5.503  -3.171 -2.099 F27 A1AOY 28 
A1AOY C29 C19 C 0 1 Y N N N N N -18.536 23.937 10.346 -5.964 -2.283 -1.048 C29 A1AOY 29 
A1AOY C30 C20 C 0 1 Y N N N N N -20.333 25.831 9.636  -4.690 -1.867 1.328  C30 A1AOY 30 
A1AOY C31 C21 C 0 1 Y N N N N N -19.796 23.535 9.943  -4.909 -1.394 -1.014 C31 A1AOY 31 
A1AOY H34 H1  H 0 1 N N N N N N -24.570 20.935 2.579  4.809  -0.693 -1.791 H34 A1AOY 32 
A1AOY H36 H2  H 0 1 N N N N N N -24.606 25.817 1.709  2.605  -3.881 1.266  H36 A1AOY 33 
A1AOY H41 H3  H 0 1 N N N N N N -23.629 24.250 0.051  4.225  -4.676 -0.390 H41 A1AOY 34 
A1AOY H42 H4  H 0 1 N N N N N N -18.762 27.175 10.093 -6.103 -3.276 2.073  H42 A1AOY 35 
A1AOY H32 H5  H 0 1 N N N N N N -26.550 23.039 8.751  0.092  3.237  -0.024 H32 A1AOY 36 
A1AOY H33 H6  H 0 1 N N N N N N -22.213 22.359 10.351 -3.174 0.287  -1.804 H33 A1AOY 37 
A1AOY H35 H7  H 0 1 N N N N N N -24.597 25.193 7.090  -0.918 1.039  2.524  H35 A1AOY 38 
A1AOY H37 H8  H 0 1 N N N N N N -22.334 25.792 7.815  -2.795 -0.542 2.384  H37 A1AOY 39 
A1AOY H40 H9  H 0 1 N N N N N N -26.890 20.861 4.959  2.755  1.863  -1.522 H40 A1AOY 40 
A1AOY H38 H10 H 0 1 N N N N N N -25.111 20.610 4.928  3.555  2.497  -0.063 H38 A1AOY 41 
A1AOY H39 H11 H 0 1 N N N N N N -25.885 21.380 6.355  4.428  1.387  -1.146 H39 A1AOY 42 
A1AOY H43 H12 H 0 1 N N N N N N -17.824 23.175 10.628 -6.480 -2.461 -1.980 H43 A1AOY 43 
A1AOY H44 H13 H 0 1 N N N N N N -21.019 26.619 9.362  -4.209 -1.720 2.284  H44 A1AOY 44 
A1AOY H45 H14 H 0 1 N N N N N N -20.051 22.486 9.915  -4.597 -0.880 -1.911 H45 A1AOY 45 
# 
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 
A1AOY S1  C2  SING N N 1  
A1AOY S1  N8  SING N N 2  
A1AOY S1  O12 DOUB N N 3  
A1AOY S1  O13 DOUB N N 4  
A1AOY C2  C4  DOUB Y N 5  
A1AOY C2  S3  SING Y N 6  
A1AOY S3  C9  SING Y N 7  
A1AOY C4  C6  SING Y N 8  
A1AOY C4  C25 SING N N 9  
A1AOY C5  C11 DOUB Y N 10 
A1AOY C5  C7  SING N N 11 
A1AOY C5  C10 SING Y N 12 
A1AOY C6  C9  DOUB Y N 13 
A1AOY C6  C15 SING Y N 14 
A1AOY C7  F20 SING N N 15 
A1AOY C7  F21 SING N N 16 
A1AOY C7  F22 SING N N 17 
A1AOY N8  C10 SING N N 18 
A1AOY C9  C17 SING Y N 19 
A1AOY C10 C16 DOUB Y N 20 
A1AOY C11 C14 SING Y N 21 
A1AOY C14 C19 DOUB Y N 22 
A1AOY C14 C23 SING N N 23 
A1AOY C15 C24 DOUB Y N 24 
A1AOY C16 C19 SING Y N 25 
A1AOY C17 C26 DOUB Y N 26 
A1AOY N18 C28 DOUB Y N 27 
A1AOY N18 C29 SING Y N 28 
A1AOY C23 C30 DOUB Y N 29 
A1AOY C23 C31 SING Y N 30 
A1AOY C24 F27 SING N N 31 
A1AOY C24 C26 SING Y N 32 
A1AOY C28 C30 SING Y N 33 
A1AOY C29 C31 DOUB Y N 34 
A1AOY C15 H34 SING N N 35 
A1AOY C17 H36 SING N N 36 
A1AOY C26 H41 SING N N 37 
A1AOY C28 H42 SING N N 38 
A1AOY N8  H32 SING N N 39 
A1AOY C11 H33 SING N N 40 
A1AOY C16 H35 SING N N 41 
A1AOY C19 H37 SING N N 42 
A1AOY C25 H40 SING N N 43 
A1AOY C25 H38 SING N N 44 
A1AOY C25 H39 SING N N 45 
A1AOY C29 H43 SING N N 46 
A1AOY C30 H44 SING N N 47 
A1AOY C31 H45 SING N N 48 
# 
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 
A1AOY SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1"                                                                                  
A1AOY InChI            InChI                1.06  "InChI=1S/C21H14F4N2O2S2/c1-12-16-11-15(22)3-5-19(16)30-20(12)31(28,29)27-18-4-2-14(10-17(18)21(23,24)25)13-6-8-26-9-7-13/h2-11,27H,1H3" 
A1AOY InChIKey         InChI                1.06  VTFWNNBQXLMOLC-UHFFFAOYSA-N                                                                                                              
A1AOY SMILES_CANONICAL CACTVS               3.385 "Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4"                                                                                
A1AOY SMILES           CACTVS               3.385 "Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4"                                                                                
A1AOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4)F"                                                                                  
A1AOY SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4)F"                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AOY "SYSTEMATIC NAME" ACDLabs              12.01 "5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide"     
A1AOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-fluoranyl-3-methyl-~{N}-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOY "Create component" 2024-04-19 RCSB 
A1AOY "Initial release"  2025-03-05 RCSB 
# 
