data_A1BKZ
# 
_chem_comp.id                                    A1BKZ 
_chem_comp.name                                  "N-[3-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 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                        372.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKZ 
_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        9MFQ 
_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 
A1BKZ C6  C1  C 0 1 Y N N N N N 19.317 13.468 -66.146 3.740  -0.190 0.714  C6  A1BKZ 1  
A1BKZ C7  C2  C 0 1 Y N N N N N 19.736 12.184 -66.480 4.443  -1.337 1.062  C7  A1BKZ 2  
A1BKZ C8  C3  C 0 1 Y N N N N N 19.408 11.120 -65.663 3.821  -2.570 1.022  C8  A1BKZ 3  
A1BKZ C10 C4  C 0 1 Y N N N N N 18.240 12.607 -64.153 1.789  -1.524 0.287  C10 A1BKZ 4  
A1BKZ C15 C5  C 0 1 Y N N N N N 16.083 13.701 -60.437 -2.820 0.101  0.205  C15 A1BKZ 5  
A1BKZ C17 C6  C 0 1 Y N N N N N 15.205 12.569 -58.636 -4.118 -1.504 -0.826 C17 A1BKZ 6  
A1BKZ C20 C7  C 0 1 Y N N N N N 14.957 15.258 -57.277 -5.191 1.772  0.641  C20 A1BKZ 7  
A1BKZ C21 C8  C 0 1 Y N N N N N 14.530 16.455 -56.736 -6.320 2.543  0.831  C21 A1BKZ 8  
A1BKZ C22 C9  C 0 1 Y N N N N N 14.073 17.464 -57.564 -7.552 2.088  0.399  C22 A1BKZ 9  
A1BKZ C24 C10 C 0 1 Y N N N N N 14.465 16.084 -59.487 -6.537 0.083  -0.428 C24 A1BKZ 10 
A1BKZ C1  C11 C 0 1 N N N N N N 17.272 14.927 -68.264 4.461  1.503  -1.958 C1  A1BKZ 11 
A1BKZ S2  S1  S 0 1 N N N N N N 19.058 14.725 -68.483 5.450  1.470  -0.437 S2  A1BKZ 12 
A1BKZ O3  O1  O 0 1 N N N N N N 19.634 15.927 -68.976 6.372  0.389  -0.465 O3  A1BKZ 13 
A1BKZ O4  O2  O 0 1 N N N N N N 19.355 13.491 -69.120 5.869  2.782  -0.087 O4  A1BKZ 14 
A1BKZ N5  N1  N 0 1 N N N N N N 19.645 14.564 -66.948 4.371  1.055  0.748  N5  A1BKZ 15 
A1BKZ C9  C12 C 0 1 Y N N N N N 18.674 11.323 -64.508 2.498  -2.667 0.636  C9  A1BKZ 16 
A1BKZ N11 N2  N 0 1 N N N N N N 17.500 12.912 -62.988 0.450  -1.624 -0.104 N11 A1BKZ 17 
A1BKZ C12 C13 C 0 1 N N N N N N 17.182 12.030 -62.008 -0.424 -0.655 0.233  C12 A1BKZ 18 
A1BKZ O13 O3  O 0 1 N N N N N N 17.522 10.871 -62.084 -0.033 0.347  0.801  O13 A1BKZ 19 
A1BKZ C14 C14 C 0 1 Y N N N N N 16.435 12.436 -60.806 -1.847 -0.809 -0.086 C14 A1BKZ 20 
A1BKZ C16 C15 C 0 1 Y N N N N N 15.395 13.771 -59.239 -4.082 -0.294 -0.207 C16 A1BKZ 21 
A1BKZ S18 S2  S 0 1 Y N N N N N 15.885 11.317 -59.569 -2.559 -2.193 -0.900 S18 A1BKZ 22 
A1BKZ C19 C16 C 0 1 Y N N N N N 14.925 15.058 -58.661 -5.294 0.535  0.009  C19 A1BKZ 23 
A1BKZ C23 C17 C 0 1 Y N N N N N 14.042 17.277 -58.935 -7.661 0.858  -0.224 C23 A1BKZ 24 
A1BKZ C25 C18 C 0 1 Y N N N N N 18.583 13.672 -64.985 2.410  -0.285 0.326  C25 A1BKZ 25 
A1BKZ H1  H1  H 0 1 N N N N N N 20.316 12.020 -67.376 5.478  -1.264 1.363  H1  A1BKZ 26 
A1BKZ H2  H2  H 0 1 N N N N N N 19.727 10.123 -65.928 4.370  -3.459 1.292  H2  A1BKZ 27 
A1BKZ H3  H3  H 0 1 N N N N N N 16.321 14.573 -61.029 -2.626 1.035  0.710  H3  A1BKZ 28 
A1BKZ H4  H4  H 0 1 N N N N N N 14.694 12.427 -57.695 -5.013 -1.969 -1.211 H4  A1BKZ 29 
A1BKZ H5  H5  H 0 1 N N N N N N 15.317 14.473 -56.629 -4.229 2.129  0.979  H5  A1BKZ 30 
A1BKZ H6  H6  H 0 1 N N N N N N 14.553 16.603 -55.666 -6.240 3.504  1.317  H6  A1BKZ 31 
A1BKZ H7  H7  H 0 1 N N N N N N 13.740 18.400 -57.140 -8.433 2.694  0.550  H7  A1BKZ 32 
A1BKZ H8  H8  H 0 1 N N N N N N 14.440 15.945 -60.558 -6.623 -0.877 -0.915 H8  A1BKZ 33 
A1BKZ H9  H9  H 0 1 N N N N N N 17.069 15.888 -67.770 3.717  2.297  -1.890 H9  A1BKZ 34 
A1BKZ H10 H10 H 0 1 N N N N N N 16.778 14.909 -69.247 5.113  1.688  -2.811 H10 A1BKZ 35 
A1BKZ H11 H11 H 0 1 N N N N N N 16.884 14.106 -67.643 3.958  0.544  -2.085 H11 A1BKZ 36 
A1BKZ H12 H12 H 0 1 N N N N N N 20.642 14.566 -67.027 4.177  1.677  1.467  H12 A1BKZ 37 
A1BKZ H13 H13 H 0 1 N N N N N N 18.433 10.483 -63.873 2.015  -3.632 0.605  H13 A1BKZ 38 
A1BKZ H14 H14 H 0 1 N N N N N N 17.185 13.855 -62.877 0.150  -2.390 -0.618 H14 A1BKZ 39 
A1BKZ H15 H15 H 0 1 N N N N N N 13.685 18.069 -59.577 -8.625 0.508  -0.563 H15 A1BKZ 40 
A1BKZ H16 H16 H 0 1 N N N N N N 18.273 14.672 -64.722 1.861  0.605  0.055  H16 A1BKZ 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 
A1BKZ O4  S2  DOUB N N 1  
A1BKZ O3  S2  DOUB N N 2  
A1BKZ S2  C1  SING N N 3  
A1BKZ S2  N5  SING N N 4  
A1BKZ N5  C6  SING N N 5  
A1BKZ C7  C6  DOUB Y N 6  
A1BKZ C7  C8  SING Y N 7  
A1BKZ C6  C25 SING Y N 8  
A1BKZ C8  C9  DOUB Y N 9  
A1BKZ C25 C10 DOUB Y N 10 
A1BKZ C9  C10 SING Y N 11 
A1BKZ C10 N11 SING N N 12 
A1BKZ N11 C12 SING N N 13 
A1BKZ O13 C12 DOUB N N 14 
A1BKZ C12 C14 SING N N 15 
A1BKZ C14 C15 DOUB Y N 16 
A1BKZ C14 S18 SING Y N 17 
A1BKZ C15 C16 SING Y N 18 
A1BKZ S18 C17 SING Y N 19 
A1BKZ C24 C23 DOUB Y N 20 
A1BKZ C24 C19 SING Y N 21 
A1BKZ C16 C19 SING N N 22 
A1BKZ C16 C17 DOUB Y N 23 
A1BKZ C23 C22 SING Y N 24 
A1BKZ C19 C20 DOUB Y N 25 
A1BKZ C22 C21 DOUB Y N 26 
A1BKZ C20 C21 SING Y N 27 
A1BKZ C7  H1  SING N N 28 
A1BKZ C8  H2  SING N N 29 
A1BKZ C15 H3  SING N N 30 
A1BKZ C17 H4  SING N N 31 
A1BKZ C20 H5  SING N N 32 
A1BKZ C21 H6  SING N N 33 
A1BKZ C22 H7  SING N N 34 
A1BKZ C24 H8  SING N N 35 
A1BKZ C1  H9  SING N N 36 
A1BKZ C1  H10 SING N N 37 
A1BKZ C1  H11 SING N N 38 
A1BKZ N5  H12 SING N N 39 
A1BKZ C9  H13 SING N N 40 
A1BKZ N11 H14 SING N N 41 
A1BKZ C23 H15 SING N N 42 
A1BKZ C25 H16 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 
A1BKZ SMILES           ACDLabs              14.52   "CS(=O)(=O)Nc1cccc(c1)NC(=O)c1cc(cs1)c1ccccc1"                                                                              
A1BKZ InChI            InChI                1.06    "InChI=1S/C18H16N2O3S2/c1-25(22,23)20-16-9-5-8-15(11-16)19-18(21)17-10-14(12-24-17)13-6-3-2-4-7-13/h2-12,20H,1H3,(H,19,21)" 
A1BKZ InChIKey         InChI                1.06    GMWBWXRCKWTKAO-UHFFFAOYSA-N                                                                                                 
A1BKZ SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)Nc1cccc(NC(=O)c2scc(c2)c3ccccc3)c1"                                                                            
A1BKZ SMILES           CACTVS               3.385   "C[S](=O)(=O)Nc1cccc(NC(=O)c2scc(c2)c3ccccc3)c1"                                                                            
A1BKZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)Nc1cccc(c1)NC(=O)c2cc(cs2)c3ccccc3"                                                                              
A1BKZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)Nc1cccc(c1)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 
A1BKZ "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-(methanesulfonamido)phenyl]-4-phenylthiophene-2-carboxamide"      
A1BKZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-(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 
A1BKZ "Create component" 2024-12-11 RCSB 
A1BKZ "Initial release"  2025-05-07 RCSB 
# 
