data_A1BJN
# 
_chem_comp.id                                    A1BJN 
_chem_comp.name                                  "N-(2-acetamido-1,3-thiazole-5-sulfonyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl2 N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        448.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJN 
_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        7HPV 
_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 
A1BJN N2  N1  N  0 1 Y N N N N N -45.586 -29.569 7.367  -3.312 1.233  -0.876 N2  A1BJN 1  
A1BJN C3  C1  C  0 1 Y N N N N N -46.728 -29.428 6.711  -3.931 0.652  0.104  C3  A1BJN 2  
A1BJN C6  C2  C  0 1 N N N N N N -45.044 -32.221 2.872  0.347  -1.987 0.487  C6  A1BJN 3  
A1BJN C9  C3  C  0 1 Y N N N N N -47.574 -34.766 1.884  1.685  0.788  1.413  C9  A1BJN 4  
A1BJN C12 C4  C  0 1 Y N N N N N -49.001 -33.308 3.794  3.921  0.881  -0.212 C12 A1BJN 5  
A1BJN C14 C5  C  0 1 N N N N N N -46.020 -32.079 0.428  1.456  -1.942 2.780  C14 A1BJN 6  
A1BJN C1  C6  C  0 1 N N N N N N -50.321 -29.168 7.699  -6.364 3.156  1.491  C1  A1BJN 7  
A1BJN C10 C7  C  0 1 Y N N N N N -48.745 -35.301 2.428  2.257  2.006  1.095  C10 A1BJN 8  
A1BJN C11 C8  C  0 1 Y N N N N N -49.461 -34.568 3.382  3.375  2.054  0.283  C11 A1BJN 9  
A1BJN C13 C9  C  0 1 Y N N N N N -47.825 -32.777 3.256  3.348  -0.336 0.108  C13 A1BJN 10 
A1BJN C15 C10 C  0 1 N N N N N N -44.714 -32.670 -0.114 1.877  -3.397 2.518  C15 A1BJN 11 
A1BJN C16 C11 C  0 1 N N N N N N -44.853 -33.791 0.914  2.603  -2.879 1.266  C16 A1BJN 12 
A1BJN C2  C12 C  0 1 N N N N N N -49.109 -29.180 6.776  -5.295 2.515  0.645  C2  A1BJN 13 
A1BJN C4  C13 C  0 1 Y N N N N N -44.529 -29.796 6.490  -2.400 0.521  -1.512 C4  A1BJN 14 
A1BJN C5  C14 C  0 1 Y N N N N N -44.913 -29.861 5.180  -2.242 -0.720 -1.048 C5  A1BJN 15 
A1BJN C7  C15 C  0 1 N N N N N N -45.836 -32.904 1.730  1.605  -1.709 1.268  C7  A1BJN 16 
A1BJN C8  C16 C  0 1 Y N N N N N -47.100 -33.511 2.311  2.230  -0.382 0.920  C8  A1BJN 17 
A1BJN N1  N2  N  0 1 N N N N N N -47.930 -29.283 7.393  -4.918 1.243  0.884  N1  A1BJN 18 
A1BJN N3  N3  N  0 1 N N N N N N -44.758 -30.918 2.669  0.306  -1.738 -0.837 N3  A1BJN 19 
A1BJN O1  O1  O  0 1 N N N N N N -49.219 -29.071 5.556  -4.772 3.144  -0.251 O1  A1BJN 20 
A1BJN O2  O2  O  0 1 N N N N N N -43.586 -28.816 3.241  -1.634 -3.191 -1.302 O2  A1BJN 21 
A1BJN O3  O3  O  0 1 N N N N N N -42.735 -30.923 4.264  -0.838 -1.554 -3.016 O3  A1BJN 22 
A1BJN O4  O4  O  0 1 N N N N N N -44.725 -32.890 3.849  -0.629 -2.436 1.050  O4  A1BJN 23 
A1BJN S1  S1  S  0 1 N N N N N N -43.882 -30.137 3.770  -1.113 -1.921 -1.671 S1  A1BJN 24 
A1BJN S2  S2  S  0 1 Y N N N N N -46.620 -29.608 4.977  -3.358 -0.947 0.296  S2  A1BJN 25 
A1BJN CL1 CL1 CL 0 0 N N N N N N -50.907 -35.240 4.038  4.094  3.582  -0.117 CL1 A1BJN 26 
A1BJN CL2 CL2 CL 0 0 N N N N N N -49.893 -32.379 4.942  5.325  0.939  -1.231 CL2 A1BJN 27 
A1BJN H6  H1  H  0 1 N N N N N N -47.030 -35.318 1.132  0.814  0.751  2.052  H6  A1BJN 28 
A1BJN H9  H2  H  0 1 N N N N N N -45.995 -30.989 0.577  0.431  -1.842 3.139  H9  A1BJN 29 
A1BJN H10 H3  H  0 1 N N N N N N -46.913 -32.349 -0.155 2.171  -1.380 3.381  H10 A1BJN 30 
A1BJN H2  H4  H  0 1 N N N N N N -51.237 -29.052 7.101  -5.904 3.646  2.349  H2  A1BJN 31 
A1BJN H3  H5  H  0 1 N N N N N N -50.366 -30.115 8.258  -6.904 3.894  0.897  H3  A1BJN 32 
A1BJN H1  H6  H  0 1 N N N N N N -50.236 -28.329 8.405  -7.059 2.391  1.839  H1  A1BJN 33 
A1BJN H7  H7  H  0 1 N N N N N N -49.095 -36.273 2.115  1.830  2.920  1.481  H7  A1BJN 34 
A1BJN H8  H8  H  0 1 N N N N N N -47.477 -31.804 3.569  3.773  -1.251 -0.277 H8  A1BJN 35 
A1BJN H12 H9  H  0 1 N N N N N N -44.764 -33.003 -1.161 2.549  -3.801 3.276  H12 A1BJN 36 
A1BJN H11 H10 H  0 1 N N N N N N -43.831 -32.030 0.026  1.041  -4.061 2.295  H11 A1BJN 37 
A1BJN H14 H11 H  0 1 N N N N N N -45.302 -34.714 0.517  3.633  -2.575 1.452  H14 A1BJN 38 
A1BJN H13 H12 H  0 1 N N N N N N -43.920 -34.035 1.444  2.505  -3.535 0.401  H13 A1BJN 39 
A1BJN H5  H13 H  0 1 N N N N N N -43.505 -29.910 6.813  -1.829 0.912  -2.341 H5  A1BJN 40 
A1BJN H4  H14 H  0 1 N N N N N N -47.911 -29.255 8.392  -5.336 0.740  1.601  H4  A1BJN 41 
A1BJN H15 H15 H  0 1 N N N N N N -45.084 -30.447 1.850  1.108  -1.452 -1.301 H15 A1BJN 42 
# 
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 
A1BJN C15 C14 SING N N 1  
A1BJN C15 C16 SING N N 2  
A1BJN C14 C7  SING N N 3  
A1BJN C16 C7  SING N N 4  
A1BJN C7  C8  SING N N 5  
A1BJN C7  C6  SING N N 6  
A1BJN C9  C8  DOUB Y N 7  
A1BJN C9  C10 SING Y N 8  
A1BJN C8  C13 SING Y N 9  
A1BJN C10 C11 DOUB Y N 10 
A1BJN N3  C6  SING N N 11 
A1BJN N3  S1  SING N N 12 
A1BJN C6  O4  DOUB N N 13 
A1BJN O2  S1  DOUB N N 14 
A1BJN C13 C12 DOUB Y N 15 
A1BJN C11 C12 SING Y N 16 
A1BJN C11 CL1 SING N N 17 
A1BJN S1  O3  DOUB N N 18 
A1BJN S1  C5  SING N N 19 
A1BJN C12 CL2 SING N N 20 
A1BJN S2  C5  SING Y N 21 
A1BJN S2  C3  SING Y N 22 
A1BJN C5  C4  DOUB Y N 23 
A1BJN O1  C2  DOUB N N 24 
A1BJN C4  N2  SING Y N 25 
A1BJN C3  N2  DOUB Y N 26 
A1BJN C3  N1  SING N N 27 
A1BJN C2  N1  SING N N 28 
A1BJN C2  C1  SING N N 29 
A1BJN C9  H6  SING N N 30 
A1BJN C14 H9  SING N N 31 
A1BJN C14 H10 SING N N 32 
A1BJN C1  H2  SING N N 33 
A1BJN C1  H3  SING N N 34 
A1BJN C1  H1  SING N N 35 
A1BJN C10 H7  SING N N 36 
A1BJN C13 H8  SING N N 37 
A1BJN C15 H12 SING N N 38 
A1BJN C15 H11 SING N N 39 
A1BJN C16 H14 SING N N 40 
A1BJN C16 H13 SING N N 41 
A1BJN C4  H5  SING N N 42 
A1BJN N1  H4  SING N N 43 
A1BJN N3  H15 SING N N 44 
# 
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 
A1BJN SMILES           ACDLabs              14.52   "O=C(C)Nc1ncc(s1)S(=O)(=O)NC(=O)C1(CCC1)c1ccc(Cl)c(Cl)c1"                                                                                                
A1BJN InChI            InChI                1.06    "InChI=1S/C16H15Cl2N3O4S2/c1-9(22)20-15-19-8-13(26-15)27(24,25)21-14(23)16(5-2-6-16)10-3-4-11(17)12(18)7-10/h3-4,7-8H,2,5-6H2,1H3,(H,21,23)(H,19,20,22)" 
A1BJN InChIKey         InChI                1.06    JCGKTXHAXUYHAU-UHFFFAOYSA-N                                                                                                                              
A1BJN SMILES_CANONICAL CACTVS               3.385   "CC(=O)Nc1sc(cn1)[S](=O)(=O)NC(=O)C2(CCC2)c3ccc(Cl)c(Cl)c3"                                                                                              
A1BJN SMILES           CACTVS               3.385   "CC(=O)Nc1sc(cn1)[S](=O)(=O)NC(=O)C2(CCC2)c3ccc(Cl)c(Cl)c3"                                                                                              
A1BJN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1ncc(s1)S(=O)(=O)NC(=O)C2(CCC2)c3ccc(c(c3)Cl)Cl"                                                                                                
A1BJN SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1ncc(s1)S(=O)(=O)NC(=O)C2(CCC2)c3ccc(c(c3)Cl)Cl"                                                                                                
# 
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 
A1BJN "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2-acetamido-1,3-thiazole-5-sulfonyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide"       
A1BJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]-1-(3,4-dichlorophenyl)cyclobutane-1-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 
A1BJN "Create component" 2024-12-09 RCSB 
A1BJN "Initial release"  2025-08-20 RCSB 
# 
