data_A1BKY
# 
_chem_comp.id                                    A1BKY 
_chem_comp.name                                  "N-[3-bromo-5-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 Br N2 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                        451.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKY 
_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        9MFR 
_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 
A1BKY C6  C1  C  0 1 Y N N N N N 18.978 13.841 -65.694 2.787  0.958  0.476  C6  A1BKY 1  
A1BKY C7  C2  C  0 1 Y N N N N N 19.470 12.592 -66.036 3.699  -0.086 0.574  C7  A1BKY 2  
A1BKY C8  C3  C  0 1 Y N N N N N 19.213 11.545 -65.204 3.300  -1.382 0.302  C8  A1BKY 3  
A1BKY C10 C4  C  0 1 Y N N N N N 18.531 11.708 -64.014 1.993  -1.642 -0.067 C10 A1BKY 4  
A1BKY N12 N1  N  0 1 N N N N N N 17.344 13.261 -62.467 -0.244 -0.867 -0.539 N12 A1BKY 5  
A1BKY C13 C5  C  0 1 N N N N N N 16.955 12.356 -61.552 -1.253 -0.161 0.008  C13 A1BKY 6  
A1BKY C15 C6  C  0 1 Y N N N N N 16.279 12.798 -60.333 -2.643 -0.507 -0.302 C15 A1BKY 7  
A1BKY C17 C7  C  0 1 Y N N N N N 15.273 14.105 -58.724 -4.937 -0.398 -0.266 C17 A1BKY 8  
A1BKY C20 C8  C  0 1 Y N N N N N 14.789 15.381 -58.126 -6.260 0.136  0.141  C20 A1BKY 9  
A1BKY C21 C9  C  0 1 Y N N N N N 14.856 15.575 -56.735 -7.429 -0.442 -0.350 C21 A1BKY 10 
A1BKY C22 C10 C  0 1 Y N N N N N 14.415 16.762 -56.169 -8.657 0.059  0.032  C22 A1BKY 11 
A1BKY C24 C11 C  0 1 Y N N N N N 13.864 17.596 -58.356 -7.572 1.711  1.392  C24 A1BKY 12 
A1BKY C26 C12 C  0 1 Y N N N N N 18.286 14.024 -64.515 1.475  0.699  0.106  C26 A1BKY 13 
A1BKY C1  C13 C  0 1 N N N N N N 16.971 14.855 -68.080 3.045  3.264  -1.797 C1  A1BKY 14 
A1BKY S2  S1  S  0 1 N N N N N N 18.754 15.073 -68.054 4.111  3.100  -0.339 S2  A1BKY 15 
A1BKY O3  O1  O  0 1 N N N N N N 19.014 16.430 -68.414 5.202  2.231  -0.613 O3  A1BKY 16 
A1BKY O4  O2  O  0 1 N N N N N N 19.479 14.000 -68.631 4.319  4.367  0.271  O4  A1BKY 17 
A1BKY N5  N2  N  0 1 N N N N N N 19.173 14.983 -66.469 3.190  2.266  0.755  N5  A1BKY 18 
A1BKY BR9 BR1 BR 0 0 N N N N N N 19.833 9.835  -65.607 4.543  -2.800 0.436  BR9 A1BKY 19 
A1BKY C11 C14 C  0 1 Y N N N N N 18.034 12.964 -63.660 1.077  -0.602 -0.166 C11 A1BKY 20 
A1BKY O14 O3  O  0 1 N N N N N N 17.152 11.153 -61.686 -1.010 0.765  0.761  O14 A1BKY 21 
A1BKY C16 C15 C  0 1 Y N N N N N 15.890 14.041 -59.961 -3.741 0.133  0.190  C16 A1BKY 22 
A1BKY C18 C16 C  0 1 Y N N N N N 15.189 12.896 -58.105 -4.797 -1.450 -1.115 C18 A1BKY 23 
A1BKY S19 S2  S  0 1 Y N N N N N 15.888 11.673 -59.080 -3.149 -1.807 -1.372 S19 A1BKY 24 
A1BKY C23 C17 C  0 1 Y N N N N N 13.922 17.772 -56.979 -8.729 1.133  0.901  C23 A1BKY 25 
A1BKY C25 C18 C  0 1 Y N N N N N 14.298 16.413 -58.931 -6.339 1.214  1.021  C25 A1BKY 26 
A1BKY H1  H1  H  0 1 N N N N N N 20.043 12.452 -66.940 4.720  0.115  0.862  H1  A1BKY 27 
A1BKY H2  H2  H  0 1 N N N N N N 18.382 10.864 -63.357 1.685  -2.655 -0.279 H2  A1BKY 28 
A1BKY H3  H3  H  0 1 N N N N N N 17.127 14.220 -62.287 -0.435 -1.559 -1.192 H3  A1BKY 29 
A1BKY H4  H4  H  0 1 N N N N N N 15.253 14.795 -56.103 -7.374 -1.280 -1.029 H4  A1BKY 30 
A1BKY H5  H5  H  0 1 N N N N N N 14.456 16.899 -55.098 -9.563 -0.388 -0.349 H5  A1BKY 31 
A1BKY H6  H6  H  0 1 N N N N N N 13.478 18.387 -58.982 -7.634 2.549  2.070  H6  A1BKY 32 
A1BKY H7  H7  H  0 1 N N N N N N 17.934 15.011 -64.254 0.764  1.509  0.030  H7  A1BKY 33 
A1BKY H8  H8  H  0 1 N N N N N N 16.488 15.727 -67.616 2.103  3.729  -1.508 H8  A1BKY 34 
A1BKY H9  H9  H  0 1 N N N N N N 16.629 14.757 -69.121 3.543  3.884  -2.543 H9  A1BKY 35 
A1BKY H10 H10 H  0 1 N N N N N N 16.705 13.947 -67.519 2.849  2.277  -2.217 H10 A1BKY 36 
A1BKY H11 H11 H  0 1 N N N N N N 20.153 15.176 -66.432 2.929  2.686  1.590  H11 A1BKY 37 
A1BKY H12 H12 H  0 1 N N N N N N 16.049 14.912 -60.580 -3.685 0.971  0.869  H12 A1BKY 38 
A1BKY H13 H13 H  0 1 N N N N N N 14.744 12.731 -57.135 -5.618 -1.987 -1.566 H13 A1BKY 39 
A1BKY H14 H14 H  0 1 N N N N N N 13.582 18.698 -56.539 -9.692 1.525  1.193  H14 A1BKY 40 
A1BKY H15 H15 H  0 1 N N N N N N 14.257 16.288 -60.003 -5.436 1.666  1.405  H15 A1BKY 41 
# 
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 
A1BKY O4  S2  DOUB N N 1  
A1BKY O3  S2  DOUB N N 2  
A1BKY C1  S2  SING N N 3  
A1BKY S2  N5  SING N N 4  
A1BKY N5  C6  SING N N 5  
A1BKY C7  C6  DOUB Y N 6  
A1BKY C7  C8  SING Y N 7  
A1BKY C6  C26 SING Y N 8  
A1BKY BR9 C8  SING N N 9  
A1BKY C8  C10 DOUB Y N 10 
A1BKY C26 C11 DOUB Y N 11 
A1BKY C10 C11 SING Y N 12 
A1BKY C11 N12 SING N N 13 
A1BKY N12 C13 SING N N 14 
A1BKY O14 C13 DOUB N N 15 
A1BKY C13 C15 SING N N 16 
A1BKY C15 C16 DOUB Y N 17 
A1BKY C15 S19 SING Y N 18 
A1BKY C16 C17 SING Y N 19 
A1BKY S19 C18 SING Y N 20 
A1BKY C25 C24 DOUB Y N 21 
A1BKY C25 C20 SING Y N 22 
A1BKY C17 C20 SING N N 23 
A1BKY C17 C18 DOUB Y N 24 
A1BKY C24 C23 SING Y N 25 
A1BKY C20 C21 DOUB Y N 26 
A1BKY C23 C22 DOUB Y N 27 
A1BKY C21 C22 SING Y N 28 
A1BKY C7  H1  SING N N 29 
A1BKY C10 H2  SING N N 30 
A1BKY N12 H3  SING N N 31 
A1BKY C21 H4  SING N N 32 
A1BKY C22 H5  SING N N 33 
A1BKY C24 H6  SING N N 34 
A1BKY C26 H7  SING N N 35 
A1BKY C1  H8  SING N N 36 
A1BKY C1  H9  SING N N 37 
A1BKY C1  H10 SING N N 38 
A1BKY N5  H11 SING N N 39 
A1BKY C16 H12 SING N N 40 
A1BKY C18 H13 SING N N 41 
A1BKY C23 H14 SING N N 42 
A1BKY C25 H15 SING N N 43 
# 
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 
A1BKY SMILES           ACDLabs              14.52   "CS(=O)(=O)Nc1cc(cc(Br)c1)NC(=O)c1cc(cs1)c1ccccc1"                                                                               
A1BKY InChI            InChI                1.06    "InChI=1S/C18H15BrN2O3S2/c1-26(23,24)21-16-9-14(19)8-15(10-16)20-18(22)17-7-13(11-25-17)12-5-3-2-4-6-12/h2-11,21H,1H3,(H,20,22)" 
A1BKY InChIKey         InChI                1.06    DNWYPUHSLKVZGL-UHFFFAOYSA-N                                                                                                      
A1BKY SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)Nc1cc(Br)cc(NC(=O)c2scc(c2)c3ccccc3)c1"                                                                             
A1BKY SMILES           CACTVS               3.385   "C[S](=O)(=O)Nc1cc(Br)cc(NC(=O)c2scc(c2)c3ccccc3)c1"                                                                             
A1BKY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)Nc1cc(cc(c1)Br)NC(=O)c2cc(cs2)c3ccccc3"                                                                               
A1BKY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)Nc1cc(cc(c1)Br)NC(=O)c2cc(cs2)c3ccccc3"                                                                               
# 
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 
A1BKY "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-bromo-5-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide"         
A1BKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-bromanyl-5-(methylsulfonylamino)phenyl]-4-phenyl-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 
A1BKY "Create component" 2024-12-11 RCSB 
A1BKY "Initial release"  2025-05-07 RCSB 
# 
