data_A1BKX
# 
_chem_comp.id                                    A1BKX 
_chem_comp.name                                  "(4M)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 Cl N3 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        421.921 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKX 
_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        9MFT 
_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 
A1BKX C4   C1  C  0 1 Y N N N N N 14.292 17.030 -57.709 7.706  2.068  -0.660 C4   A1BKX 1  
A1BKX C5   C2  C  0 1 Y N N N N N 14.235 16.631 -59.034 6.560  2.222  -1.417 C5   A1BKX 2  
A1BKX C7   C3  C  0 1 Y N N N N N 15.075 14.523 -58.516 5.496  0.525  -0.269 C7   A1BKX 3  
A1BKX C8   C4  C  0 1 Y N N N N N 15.480 13.203 -59.075 4.282  -0.302 -0.065 C8   A1BKX 4  
A1BKX C13  C5  C  0 1 N N N N N N 17.215 11.504 -61.894 0.585  -0.485 -0.096 C13  A1BKX 5  
A1BKX C17  C6  C  0 1 Y N N N N N 18.929 10.938 -64.311 -2.555 -2.185 -0.284 C17  A1BKX 6  
A1BKX C20  C7  C  0 1 Y N N N N N 19.351 13.123 -65.977 -3.496 0.257  0.631  C20  A1BKX 7  
A1BKX C21  C8  C  0 1 Y N N N N N 18.677 13.280 -64.772 -2.133 -0.002 0.631  C21  A1BKX 8  
A1BKX C26  C9  C  0 1 N N N N N N 17.223 14.361 -68.197 -4.315 2.638  -1.371 C26  A1BKX 9  
A1BKX C1   C10 C  0 1 N N N N N N 15.672 13.928 -56.086 6.601  -0.738 1.609  C1   A1BKX 10 
A1BKX C2   C11 C  0 1 Y N N N N N 15.164 14.866 -57.152 6.615  0.319  0.535  C2   A1BKX 11 
A1BKX C3   C12 C  0 1 Y N N N N N 14.764 16.136 -56.755 7.741  1.099  0.333  C3   A1BKX 12 
A1BKX N6   N1  N  0 1 Y N N N N N 14.620 15.420 -59.393 5.504  1.463  -1.208 N6   A1BKX 13 
A1BKX C9   C13 C  0 1 Y N N N N N 15.211 11.985 -58.526 4.335  -1.611 0.302  C9   A1BKX 14 
A1BKX S10  S1  S  0 1 Y N N N N N 15.853 10.737 -59.498 2.766  -2.262 0.449  S10  A1BKX 15 
A1BKX C11  C14 C  0 1 Y N N N N N 16.487 11.877 -60.671 2.027  -0.731 0.003  C11  A1BKX 16 
A1BKX C12  C15 C  0 1 Y N N N N N 16.178 13.137 -60.264 2.999  0.195  -0.228 C12  A1BKX 17 
A1BKX O14  O1  O  0 1 N N N N N N 17.303 10.320 -62.143 0.176  0.618  -0.405 O14  A1BKX 18 
A1BKX N15  N2  N  0 1 N N N N N N 17.750 12.448 -62.718 -0.287 -1.481 0.156  N15  A1BKX 19 
A1BKX C16  C16 C  0 1 Y N N N N N 18.452 12.196 -63.920 -1.661 -1.221 0.168  C16  A1BKX 20 
A1BKX C18  C17 C  0 1 Y N N N N N 19.604 10.782 -65.511 -3.913 -1.926 -0.277 C18  A1BKX 21 
A1BKX C19  C18 C  0 1 Y N N N N N 19.825 11.865 -66.342 -4.385 -0.709 0.178  C19  A1BKX 22 
A1BKX N22  N3  N  0 1 N N N N N N 19.570 14.252 -66.778 -3.975 1.484  1.096  N22  A1BKX 23 
A1BKX S23  S2  S  0 1 N N N N N N 19.027 14.382 -68.337 -5.114 2.313  0.225  S23  A1BKX 24 
A1BKX O24  O2  O  0 1 N N N N N N 19.512 13.232 -69.008 -5.295 3.523  0.947  O24  A1BKX 25 
A1BKX O25  O3  O  0 1 N N N N N N 19.461 15.669 -68.749 -6.179 1.386  0.070  O25  A1BKX 26 
A1BKX CL27 CL1 CL 0 0 N N N N N N 20.177 9.209  -65.965 -5.027 -3.132 -0.842 CL27 A1BKX 27 
A1BKX H1   H1  H  0 1 N N N N N N 13.974 18.021 -57.421 8.568  2.693  -0.842 H1   A1BKX 28 
A1BKX H2   H2  H  0 1 N N N N N N 13.871 17.319 -59.783 6.530  2.976  -2.190 H2   A1BKX 29 
A1BKX H3   H3  H  0 1 N N N N N N 18.769 10.082 -63.672 -2.188 -3.134 -0.644 H3   A1BKX 30 
A1BKX H4   H4  H  0 1 N N N N N N 18.320 14.259 -64.489 -1.439 0.749  0.982  H4   A1BKX 31 
A1BKX H5   H5  H  0 1 N N N N N N 16.885 15.267 -67.672 -4.131 1.693  -1.884 H5   A1BKX 32 
A1BKX H6   H6  H  0 1 N N N N N N 16.778 14.332 -69.202 -4.966 3.262  -1.983 H6   A1BKX 33 
A1BKX H7   H7  H  0 1 N N N N N N 16.910 13.471 -67.631 -3.369 3.152  -1.206 H7   A1BKX 34 
A1BKX H8   H8  H  0 1 N N N N N N 16.760 14.050 -55.977 6.955  -1.682 1.194  H8   A1BKX 35 
A1BKX H9   H9  H  0 1 N N N N N N 15.180 14.159 -55.130 7.253  -0.433 2.428  H9   A1BKX 36 
A1BKX H10  H10 H  0 1 N N N N N N 15.447 12.890 -56.373 5.584  -0.863 1.982  H10  A1BKX 37 
A1BKX H11  H11 H  0 1 N N N N N N 14.819 16.426 -55.716 8.626  0.956  0.935  H11  A1BKX 38 
A1BKX H12  H12 H  0 1 N N N N N N 14.668 11.831 -57.605 5.247  -2.162 0.478  H12  A1BKX 39 
A1BKX H13  H13 H  0 1 N N N N N N 16.456 14.016 -60.826 2.790  1.216  -0.510 H13  A1BKX 40 
A1BKX H14  H14 H  0 1 N N N N N N 17.636 13.404 -62.449 0.038  -2.379 0.329  H14  A1BKX 41 
A1BKX H15  H15 H  0 1 N N N N N N 20.363 11.736 -67.270 -5.447 -0.508 0.177  H15  A1BKX 42 
A1BKX H16  H16 H  0 1 N N N N N N 20.562 14.367 -66.823 -3.640 1.851  1.929  H16  A1BKX 43 
# 
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 
A1BKX O24  S23 DOUB N N 1  
A1BKX O25  S23 DOUB N N 2  
A1BKX S23  C26 SING N N 3  
A1BKX S23  N22 SING N N 4  
A1BKX N22  C20 SING N N 5  
A1BKX C19  C20 DOUB Y N 6  
A1BKX C19  C18 SING Y N 7  
A1BKX C20  C21 SING Y N 8  
A1BKX CL27 C18 SING N N 9  
A1BKX C18  C17 DOUB Y N 10 
A1BKX C21  C16 DOUB Y N 11 
A1BKX C17  C16 SING Y N 12 
A1BKX C16  N15 SING N N 13 
A1BKX N15  C13 SING N N 14 
A1BKX O14  C13 DOUB N N 15 
A1BKX C13  C11 SING N N 16 
A1BKX C11  C12 DOUB Y N 17 
A1BKX C11  S10 SING Y N 18 
A1BKX C12  C8  SING Y N 19 
A1BKX S10  C9  SING Y N 20 
A1BKX N6   C5  DOUB Y N 21 
A1BKX N6   C7  SING Y N 22 
A1BKX C8   C9  DOUB Y N 23 
A1BKX C8   C7  SING N N 24 
A1BKX C5   C4  SING Y N 25 
A1BKX C7   C2  DOUB Y N 26 
A1BKX C4   C3  DOUB Y N 27 
A1BKX C2   C3  SING Y N 28 
A1BKX C2   C1  SING N N 29 
A1BKX C4   H1  SING N N 30 
A1BKX C5   H2  SING N N 31 
A1BKX C17  H3  SING N N 32 
A1BKX C21  H4  SING N N 33 
A1BKX C26  H5  SING N N 34 
A1BKX C26  H6  SING N N 35 
A1BKX C26  H7  SING N N 36 
A1BKX C1   H8  SING N N 37 
A1BKX C1   H9  SING N N 38 
A1BKX C1   H10 SING N N 39 
A1BKX C3   H11 SING N N 40 
A1BKX C9   H12 SING N N 41 
A1BKX C12  H13 SING N N 42 
A1BKX N15  H14 SING N N 43 
A1BKX C19  H15 SING N N 44 
A1BKX N22  H16 SING N N 45 
# 
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 
A1BKX SMILES           ACDLabs              14.52   "CS(=O)(=O)Nc1cc(cc(Cl)c1)NC(=O)c1cc(cs1)c1ncccc1C"                                                                                   
A1BKX InChI            InChI                1.06    "InChI=1S/C18H16ClN3O3S2/c1-11-4-3-5-20-17(11)12-6-16(26-10-12)18(23)21-14-7-13(19)8-15(9-14)22-27(2,24)25/h3-10,22H,1-2H3,(H,21,23)" 
A1BKX InChIKey         InChI                1.06    VDGNPEFFHQRGOP-UHFFFAOYSA-N                                                                                                           
A1BKX SMILES_CANONICAL CACTVS               3.385   "Cc1cccnc1c2csc(c2)C(=O)Nc3cc(Cl)cc(N[S](C)(=O)=O)c3"                                                                                 
A1BKX SMILES           CACTVS               3.385   "Cc1cccnc1c2csc(c2)C(=O)Nc3cc(Cl)cc(N[S](C)(=O)=O)c3"                                                                                 
A1BKX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccnc1c2cc(sc2)C(=O)Nc3cc(cc(c3)Cl)NS(=O)(=O)C"                                                                                   
A1BKX SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccnc1c2cc(sc2)C(=O)Nc3cc(cc(c3)Cl)NS(=O)(=O)C"                                                                                   
# 
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 
A1BKX "SYSTEMATIC NAME" ACDLabs              14.52   "(4M)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide"   
A1BKX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-chloranyl-5-(methylsulfonylamino)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKX "Create component" 2024-12-11 RCSB 
A1BKX "Initial release"  2025-05-07 RCSB 
# 
