data_A1BWA
# 
_chem_comp.id                                    A1BWA 
_chem_comp.name                                  "N-{(3P)-3-[(4P)-5-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-4-yl]phenyl}-2,6-difluorobenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H19 F2 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-06 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        479.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWA 
_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        9N6G 
_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 
A1BWA C02  C1  C 0 1 Y N N N N N -8.232  -11.425 49.282 1.727  -1.484 0.470  C02  A1BWA 1  
A1BWA C05  C2  C 0 1 Y N N N N N -10.805 -9.963  50.048 -0.972 -1.218 1.060  C05  A1BWA 2  
A1BWA C06  C3  C 0 1 Y N N N N N -10.124 -9.703  48.714 -0.268 -0.141 0.520  C06  A1BWA 3  
A1BWA C08  C4  C 0 1 Y N N N N N -10.571 -8.754  47.615 -0.960 1.141  0.256  C08  A1BWA 4  
A1BWA C09  C5  C 0 1 Y N N N N N -10.832 -7.428  47.690 -2.268 1.291  -0.165 C09  A1BWA 5  
A1BWA C11  C6  C 0 1 Y N N N N N -11.072 -8.067  45.644 -1.326 3.275  0.066  C11  A1BWA 6  
A1BWA C15  C7  C 0 1 Y N N N N N -11.515 -4.376  50.150 -5.431 -0.740 -0.245 C15  A1BWA 7  
A1BWA C16  C8  C 0 1 Y N N N N N -11.610 -5.313  48.960 -4.554 0.296  0.034  C16  A1BWA 8  
A1BWA C17  C9  C 0 1 Y N N N N N -10.748 -6.523  48.905 -3.238 0.214  -0.436 C17  A1BWA 9  
A1BWA C01  C10 C 0 1 Y N N N N N -8.850  -10.426 48.348 1.088  -0.276 0.230  C01  A1BWA 10 
A1BWA C03  C11 C 0 1 Y N N N N N -8.882  -11.700 50.632 1.015  -2.554 0.998  C03  A1BWA 11 
A1BWA C04  C12 C 0 1 Y N N N N N -10.172 -10.968 51.007 -0.330 -2.417 1.291  C04  A1BWA 12 
A1BWA C18  C13 C 0 1 Y N N N N N -9.770  -6.800  49.989 -2.867 -0.922 -1.173 C18  A1BWA 13 
A1BWA C19  C14 C 0 1 Y N N N N N -9.672  -5.852  51.171 -3.803 -1.905 -1.405 C19  A1BWA 14 
A1BWA C21  C15 C 0 1 N N N N N N -11.645 -9.798  43.310 0.647  5.078  0.651  C21  A1BWA 15 
A1BWA C22  C16 C 0 1 N N N N N N -6.171  -12.922 49.529 3.920  -0.575 0.312  C22  A1BWA 16 
A1BWA C24  C17 C 0 1 Y N N N N N -2.423  -14.048 47.232 7.980  -0.913 -0.891 C24  A1BWA 17 
A1BWA C25  C18 C 0 1 Y N N N N N -3.733  -14.777 46.936 7.618  -1.235 0.405  C25  A1BWA 18 
A1BWA C26  C19 C 0 1 Y N N N N N -4.999  -14.416 47.700 6.299  -1.128 0.805  C26  A1BWA 19 
A1BWA C27  C20 C 0 1 Y N N N N N -4.938  -13.343 48.761 5.330  -0.692 -0.105 C27  A1BWA 20 
A1BWA C28  C21 C 0 1 Y N N N N N -3.647  -12.595 49.054 5.705  -0.369 -1.414 C28  A1BWA 21 
A1BWA C29  C22 C 0 1 Y N N N N N -2.378  -12.950 48.294 7.028  -0.482 -1.796 C29  A1BWA 22 
A1BWA C32  C23 C 0 1 N N N N N N -13.443 -2.914  49.361 -7.575 -1.721 0.044  C32  A1BWA 23 
A1BWA C34  C24 C 0 1 N N N N N N -14.209 -1.609  49.556 -8.958 -1.695 0.641  C34  A1BWA 24 
A1BWA F30  F1  F 0 1 N N N N N N -6.186  -15.040 47.463 5.947  -1.444 2.070  F30  A1BWA 25 
A1BWA F31  F2  F 0 1 N N N N N N -3.653  -11.620 50.015 4.777  0.053  -2.300 F31  A1BWA 26 
A1BWA N07  N1  N 0 1 N N N N N N -7.018  -12.021 48.789 3.087  -1.626 0.175  N07  A1BWA 27 
A1BWA N10  N2  N 0 1 Y N N N N N -11.126 -7.014  46.478 -2.486 2.652  -0.282 N10  A1BWA 28 
A1BWA N12  N3  N 0 1 Y N N N N N -10.716 -9.133  46.365 -0.430 2.372  0.388  N12  A1BWA 29 
A1BWA N14  N4  N 0 1 Y N N N N N -10.544 -4.654  51.229 -5.034 -1.795 -0.940 N14  A1BWA 30 
A1BWA N20  N5  N 0 1 N N N N N N -12.328 -3.181  50.245 -6.746 -0.673 0.217  N20  A1BWA 31 
A1BWA O23  O1  O 0 1 N N N N N N -6.380  -13.265 50.647 3.509  0.469  0.780  O23  A1BWA 32 
A1BWA O33  O2  O 0 1 N N N N N N -13.766 -3.680  48.516 -7.207 -2.687 -0.592 O33  A1BWA 33 
A1BWA S13  S1  S 0 1 N N N N N N -11.400 -8.083  43.857 -1.073 5.018  0.091  S13  A1BWA 34 
A1BWA H051 H1  H 0 0 N N N N N N -11.717 -9.448  50.312 -2.024 -1.117 1.286  H051 A1BWA 35 
A1BWA H161 H2  H 0 0 N N N N N N -12.301 -5.102  48.157 -4.880 1.153  0.605  H161 A1BWA 36 
A1BWA H011 H3  H 0 0 N N N N N N -8.376  -10.221 47.399 1.640  0.556  -0.180 H011 A1BWA 37 
A1BWA H031 H4  H 0 0 N N N N N N -8.436  -12.405 51.318 1.513  -3.494 1.180  H031 A1BWA 38 
A1BWA H041 H5  H 0 0 N N N N N N -10.640 -11.164 51.960 -0.879 -3.252 1.701  H041 A1BWA 39 
A1BWA H181 H6  H 0 0 N N N N N N -9.133  -7.670  49.936 -1.861 -1.023 -1.554 H181 A1BWA 40 
A1BWA H191 H7  H 0 0 N N N N N N -8.969  -6.050  51.967 -3.524 -2.781 -1.971 H191 A1BWA 41 
A1BWA H212 H8  H 0 0 N N N N N N -11.844 -9.814  42.228 0.727  4.605  1.629  H212 A1BWA 42 
A1BWA H213 H9  H 0 0 N N N N N N -10.739 -10.384 43.524 1.280  4.549  -0.062 H213 A1BWA 43 
A1BWA H211 H10 H 0 0 N N N N N N -12.500 -10.235 43.846 0.971  6.116  0.722  H211 A1BWA 44 
A1BWA H241 H11 H 0 0 N N N N N N -1.527  -14.309 46.689 9.013  -0.995 -1.195 H241 A1BWA 45 
A1BWA H251 H12 H 0 0 N N N N N N -3.761  -15.550 46.183 8.367  -1.572 1.106  H251 A1BWA 46 
A1BWA H291 H13 H 0 0 N N N N N N -1.454  -12.431 48.503 7.320  -0.232 -2.806 H291 A1BWA 47 
A1BWA H341 H14 H 0 0 N N N N N N -15.027 -1.551  48.823 -9.477 -2.622 0.398  H341 A1BWA 48 
A1BWA H343 H15 H 0 0 N N N N N N -14.625 -1.577  50.574 -8.884 -1.592 1.724  H343 A1BWA 49 
A1BWA H342 H16 H 0 0 N N N N N N -13.527 -0.758  49.412 -9.513 -0.850 0.234  H342 A1BWA 50 
A1BWA H071 H17 H 0 0 N N N N N N -6.740  -11.791 47.857 3.430  -2.481 -0.128 H071 A1BWA 51 
A1BWA H101 H18 H 0 0 N N N N N N -11.352 -6.075  46.220 -3.310 3.082  -0.559 H101 A1BWA 52 
A1BWA H201 H19 H 0 0 N N N N N N -12.109 -2.510  50.953 -7.063 0.128  0.662  H201 A1BWA 53 
# 
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 
A1BWA C01 C06  DOUB Y N 1  
A1BWA C01 C02  SING Y N 2  
A1BWA C02 C03  DOUB Y N 3  
A1BWA C02 N07  SING N N 4  
A1BWA C03 C04  SING Y N 5  
A1BWA C04 C05  DOUB Y N 6  
A1BWA C05 C06  SING Y N 7  
A1BWA C06 C08  SING N N 8  
A1BWA N07 C22  SING N N 9  
A1BWA C08 C09  DOUB Y N 10 
A1BWA C08 N12  SING Y N 11 
A1BWA C09 C17  SING N N 12 
A1BWA C09 N10  SING Y N 13 
A1BWA N10 C11  SING Y N 14 
A1BWA C11 S13  SING N N 15 
A1BWA C11 N12  DOUB Y N 16 
A1BWA S13 C21  SING N N 17 
A1BWA N14 C19  DOUB Y N 18 
A1BWA N14 C15  SING Y N 19 
A1BWA C15 C16  DOUB Y N 20 
A1BWA C15 N20  SING N N 21 
A1BWA C16 C17  SING Y N 22 
A1BWA C17 C18  DOUB Y N 23 
A1BWA C18 C19  SING Y N 24 
A1BWA N20 C32  SING N N 25 
A1BWA C22 O23  DOUB N N 26 
A1BWA C22 C27  SING N N 27 
A1BWA C24 C25  DOUB Y N 28 
A1BWA C24 C29  SING Y N 29 
A1BWA C25 C26  SING Y N 30 
A1BWA C26 C27  DOUB Y N 31 
A1BWA C26 F30  SING N N 32 
A1BWA C27 C28  SING Y N 33 
A1BWA C28 C29  DOUB Y N 34 
A1BWA C28 F31  SING N N 35 
A1BWA C32 O33  DOUB N N 36 
A1BWA C32 C34  SING N N 37 
A1BWA C05 H051 SING N N 38 
A1BWA C16 H161 SING N N 39 
A1BWA C01 H011 SING N N 40 
A1BWA C03 H031 SING N N 41 
A1BWA C04 H041 SING N N 42 
A1BWA C18 H181 SING N N 43 
A1BWA C19 H191 SING N N 44 
A1BWA C21 H212 SING N N 45 
A1BWA C21 H213 SING N N 46 
A1BWA C21 H211 SING N N 47 
A1BWA C24 H241 SING N N 48 
A1BWA C25 H251 SING N N 49 
A1BWA C29 H291 SING N N 50 
A1BWA C34 H341 SING N N 51 
A1BWA C34 H343 SING N N 52 
A1BWA C34 H342 SING N N 53 
A1BWA N07 H071 SING N N 54 
A1BWA N10 H101 SING N N 55 
A1BWA N20 H201 SING N N 56 
# 
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 
A1BWA SMILES           ACDLabs              14.52   "CSc1nc(c2cc(NC(=O)c3c(F)cccc3F)ccc2)c([NH]1)c1ccnc(NC(C)=O)c1"                                                                                                                
A1BWA InChI            InChI                1.06    "InChI=1S/C24H19F2N5O2S/c1-13(32)28-19-12-15(9-10-27-19)22-21(30-24(31-22)34-2)14-5-3-6-16(11-14)29-23(33)20-17(25)7-4-8-18(20)26/h3-12H,1-2H3,(H,29,33)(H,30,31)(H,27,28,32)" 
A1BWA InChIKey         InChI                1.06    XSGKACFQFCCIJV-UHFFFAOYSA-N                                                                                                                                                    
A1BWA SMILES_CANONICAL CACTVS               3.385   "CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)cccc4F)c3"                                                                                                                
A1BWA SMILES           CACTVS               3.385   "CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4c(F)cccc4F)c3"                                                                                                                
A1BWA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(cccc4F)F"                                                                                                                
A1BWA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4c(cccc4F)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 
A1BWA "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(3P)-3-[(4P)-5-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-4-yl]phenyl}-2,6-difluorobenzamide" 
A1BWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-[5-(2-acetamidopyridin-4-yl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2,6-bis(fluoranyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BWA "Create component" 2025-02-06 RCSB 
A1BWA "Initial release"  2025-08-13 RCSB 
# 
