data_A1BW2
# 
_chem_comp.id                                    A1BW2 
_chem_comp.name                                  "(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 Cl2 F6 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-14 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        622.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW2 
_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        9N9L 
_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 
A1BW2 C16  C1  C  0 1 Y N N N N N 7.886  20.385 60.632 1.390   -0.523 -1.407 C16  A1BW2 1  
A1BW2 C17  C2  C  0 1 Y N N N N N 8.503  21.395 61.335 2.757   -0.339 -1.389 C17  A1BW2 2  
A1BW2 C15  C3  C  0 1 Y N N N N N 7.547  19.193 61.263 0.676   -0.551 -0.207 C15  A1BW2 3  
A1BW2 C18  C4  C  0 1 Y N N N N N 8.819  21.293 62.676 3.422   -0.183 -0.186 C18  A1BW2 4  
A1BW2 C21  C5  C  0 1 Y N N N N N 7.848  19.111 62.596 1.353   -0.393 1.005  C21  A1BW2 5  
A1BW2 C19  C6  C  0 1 Y N N N N N 8.465  20.109 63.303 2.722   -0.210 1.008  C19  A1BW2 6  
A1BW2 C14  C7  C  0 1 Y N N N N N 7.018  18.112 60.478 -0.787  -0.746 -0.220 C14  A1BW2 7  
A1BW2 C10  C8  C  0 1 Y N N N N N 7.621  17.583 59.356 -1.733  0.246  -0.043 C10  A1BW2 8  
A1BW2 C12  C9  C  0 1 Y N N N N N 5.863  16.238 59.400 -3.153  -1.440 -0.313 C12  A1BW2 9  
A1BW2 C8   C10 C  0 1 N N N N N N 8.877  18.144 58.845 -1.375  1.655  0.191  C8   A1BW2 10 
A1BW2 C33  C11 C  0 1 N N N N N N 5.003  15.162 59.051 -4.461  -2.113 -0.413 C33  A1BW2 11 
A1BW2 C5   C12 C  0 1 N N N N N N 12.230 17.710 60.136 -4.327  3.723  -0.516 C5   A1BW2 12 
A1BW2 C4   C13 C  0 1 N N N N N N 11.334 17.240 61.255 -3.493  4.731  0.317  C4   A1BW2 13 
A1BW2 C6   C14 C  0 1 N N N N N N 11.280 18.330 59.151 -3.774  2.368  -0.009 C6   A1BW2 14 
A1BW2 C2   C15 C  0 1 N N S N N N 10.066 16.821 60.549 -2.117  4.039  0.420  C2   A1BW2 15 
A1BW2 C1   C16 C  0 1 N N N N N N 10.288 15.507 59.877 -1.173  4.596  -0.647 C1   A1BW2 16 
A1BW2 C38  C17 C  0 1 N N N N N N 5.571  11.063 56.748 -9.367  -1.757 -0.176 C38  A1BW2 17 
A1BW2 C39  C18 C  0 1 N N N N N N 6.821  12.110 58.611 -7.811  -0.298 1.125  C39  A1BW2 18 
A1BW2 C36  C19 C  0 1 N N N N N N 4.889  13.251 57.544 -6.897  -2.070 -0.381 C36  A1BW2 19 
A1BW2 C23  C20 C  0 1 N N N N N N 9.584  22.444 63.350 4.916   0.016  -0.175 C23  A1BW2 20 
A1BW2 C37  C21 C  0 1 N N N N N N 6.095  12.355 57.312 -8.015  -1.042 -0.197 C37  A1BW2 21 
A1BW2 C25  C22 C  0 1 N N N N N N 9.210  23.819 62.902 5.608   -1.325 0.079  C25  A1BW2 22 
A1BW2 C29  C23 C  0 1 N N N N N N 11.065 22.208 63.036 5.366   0.574  -1.527 C29  A1BW2 23 
A1BW2 N11  N1  N  0 1 Y N N N N N 6.982  16.537 58.740 -2.980  -0.170 -0.101 N11  A1BW2 24 
A1BW2 N7   N2  N  0 1 N N N N N N 9.987  17.838 59.561 -2.334  2.602  0.200  N7   A1BW2 25 
A1BW2 N35  N3  N  0 1 N N N N N N 5.329  14.588 57.852 -5.597  -1.401 -0.282 N35  A1BW2 26 
A1BW2 O9   O1  O  0 1 N N N N N N 8.937  18.873 57.872 -0.213  1.964  0.376  O9   A1BW2 27 
A1BW2 O34  O2  O  0 1 N N N N N N 4.107  14.759 59.789 -4.514  -3.311 -0.615 O34  A1BW2 28 
A1BW2 O24  O3  O  0 1 N N N N N N 9.548  22.432 64.747 5.266   0.936  0.860  O24  A1BW2 29 
A1BW2 O40  O4  O  0 1 N N N N N N 7.020  12.919 56.384 -7.986  -0.108 -1.278 O40  A1BW2 30 
A1BW2 F26  F1  F  0 1 N N N N N N 7.841  23.937 62.938 5.175   -2.260 -0.868 F26  A1BW2 31 
A1BW2 F27  F2  F  0 1 N N N N N N 9.642  24.147 61.679 6.993   -1.162 -0.027 F27  A1BW2 32 
A1BW2 F28  F3  F  0 1 N N N N N N 9.675  24.761 63.736 5.288   -1.779 1.362  F28  A1BW2 33 
A1BW2 F30  F4  F  0 1 N N N N N N 11.290 22.152 61.717 5.191   -0.400 -2.515 F30  A1BW2 34 
A1BW2 F31  F5  F  0 1 N N N N N N 11.485 21.074 63.615 4.601   1.702  -1.844 F31  A1BW2 35 
A1BW2 F32  F6  F  0 1 N N N N N N 11.756 23.184 63.620 6.717   0.931  -1.458 F32  A1BW2 36 
A1BW2 S13  S1  S  0 1 Y N N N N N 5.558  17.215 60.766 -1.591  -2.236 -0.463 S13  A1BW2 37 
A1BW2 CL22 CL1 CL 0 0 N N N N N N 7.481  17.621 63.415 0.475   -0.426 2.503  CL22 A1BW2 38 
A1BW2 CL20 CL2 CL 0 0 N N N N N N 8.822  19.815 64.974 3.567   -0.014 2.512  CL20 A1BW2 39 
A1BW2 H50  H1  H  0 1 N N N N N N 7.664  20.519 59.584 0.873   -0.640 -2.348 H50  A1BW2 40 
A1BW2 H51  H2  H  0 1 N N N N N N 8.751  22.308 60.815 3.310   -0.318 -2.317 H51  A1BW2 41 
A1BW2 H46  H3  H  0 1 N N N N N N 12.767 16.864 59.683 -5.390  3.819  -0.295 H46  A1BW2 42 
A1BW2 H47  H4  H  0 1 N N N N N N 12.956 18.452 60.501 -4.139  3.847  -1.583 H47  A1BW2 43 
A1BW2 H45  H5  H  0 1 N N N N N N 11.785 16.390 61.788 -3.406  5.684  -0.205 H45  A1BW2 44 
A1BW2 H44  H6  H  0 1 N N N N N N 11.135 18.055 61.967 -3.932  4.872  1.304  H44  A1BW2 45 
A1BW2 H48  H7  H  0 1 N N N N N N 11.514 18.008 58.125 -4.254  2.090  0.930  H48  A1BW2 46 
A1BW2 H49  H8  H  0 1 N N N N N N 11.318 19.428 59.209 -3.928  1.591  -0.758 H49  A1BW2 47 
A1BW2 H3   H9  H  0 1 N N N N N N 9.202  16.802 61.229 -1.694  4.202  1.411  H3   A1BW2 48 
A1BW2 H41  H10 H  0 1 N N N N N N 10.351 14.713 60.635 -1.048  5.668  -0.498 H41  A1BW2 49 
A1BW2 H42  H11 H  0 1 N N N N N N 9.450  15.298 59.195 -0.204  4.103  -0.568 H42  A1BW2 50 
A1BW2 H43  H12 H  0 1 N N N N N N 11.227 15.542 59.305 -1.594  4.413  -1.636 H43  A1BW2 51 
A1BW2 H56  H13 H  0 1 N N N N N N 4.856  10.617 57.455 -9.389  -2.470 0.649  H56  A1BW2 52 
A1BW2 H58  H14 H  0 1 N N N N N N 5.066  11.259 55.790 -10.164 -1.025 -0.044 H58  A1BW2 53 
A1BW2 H57  H15 H  0 1 N N N N N N 6.408  10.368 56.586 -9.512  -2.287 -1.118 H57  A1BW2 54 
A1BW2 H60  H16 H  0 1 N N N N N N 6.126  11.674 59.344 -7.833  -1.011 1.950  H60  A1BW2 55 
A1BW2 H61  H17 H  0 1 N N N N N N 7.656  11.414 58.439 -6.848  0.211  1.111  H61  A1BW2 56 
A1BW2 H59  H18 H  0 1 N N N N N N 7.212  13.063 58.998 -8.608  0.434  1.257  H59  A1BW2 57 
A1BW2 H54  H19 H  0 1 N N N N N N 4.268  13.271 56.636 -6.973  -2.833 0.393  H54  A1BW2 58 
A1BW2 H55  H20 H  0 1 N N N N N N 4.298  12.858 58.384 -6.991  -2.536 -1.362 H55  A1BW2 59 
A1BW2 H53  H21 H  0 1 N N N N N N 5.875  15.098 57.187 -5.555  -0.445 -0.121 H53  A1BW2 60 
A1BW2 H52  H22 H  0 1 N N N N N N 10.041 23.171 65.083 4.728   1.739  0.872  H52  A1BW2 61 
A1BW2 H62  H23 H  0 1 N N N N N N 7.358  13.737 56.730 -8.670  0.575  -1.226 H62  A1BW2 62 
# 
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 
A1BW2 O40 C37  SING N N 1  
A1BW2 C38 C37  SING N N 2  
A1BW2 C37 C36  SING N N 3  
A1BW2 C37 C39  SING N N 4  
A1BW2 C36 N35  SING N N 5  
A1BW2 N35 C33  SING N N 6  
A1BW2 O9  C8   DOUB N N 7  
A1BW2 N11 C10  SING Y N 8  
A1BW2 N11 C12  DOUB Y N 9  
A1BW2 C8  C10  SING N N 10 
A1BW2 C8  N7   SING N N 11 
A1BW2 C33 C12  SING N N 12 
A1BW2 C33 O34  DOUB N N 13 
A1BW2 C6  N7   SING N N 14 
A1BW2 C6  C5   SING N N 15 
A1BW2 C10 C14  DOUB Y N 16 
A1BW2 C12 S13  SING Y N 17 
A1BW2 N7  C2   SING N N 18 
A1BW2 C1  C2   SING N N 19 
A1BW2 C5  C4   SING N N 20 
A1BW2 C14 S13  SING Y N 21 
A1BW2 C14 C15  SING N N 22 
A1BW2 C2  C4   SING N N 23 
A1BW2 C16 C15  DOUB Y N 24 
A1BW2 C16 C17  SING Y N 25 
A1BW2 C15 C21  SING Y N 26 
A1BW2 C17 C18  DOUB Y N 27 
A1BW2 F27 C25  SING N N 28 
A1BW2 F30 C29  SING N N 29 
A1BW2 C21 C19  DOUB Y N 30 
A1BW2 C21 CL22 SING N N 31 
A1BW2 C18 C19  SING Y N 32 
A1BW2 C18 C23  SING N N 33 
A1BW2 C25 F26  SING N N 34 
A1BW2 C25 C23  SING N N 35 
A1BW2 C25 F28  SING N N 36 
A1BW2 C29 C23  SING N N 37 
A1BW2 C29 F31  SING N N 38 
A1BW2 C29 F32  SING N N 39 
A1BW2 C19 CL20 SING N N 40 
A1BW2 C23 O24  SING N N 41 
A1BW2 C16 H50  SING N N 42 
A1BW2 C17 H51  SING N N 43 
A1BW2 C5  H46  SING N N 44 
A1BW2 C5  H47  SING N N 45 
A1BW2 C4  H45  SING N N 46 
A1BW2 C4  H44  SING N N 47 
A1BW2 C6  H48  SING N N 48 
A1BW2 C6  H49  SING N N 49 
A1BW2 C2  H3   SING N N 50 
A1BW2 C1  H41  SING N N 51 
A1BW2 C1  H42  SING N N 52 
A1BW2 C1  H43  SING N N 53 
A1BW2 C38 H56  SING N N 54 
A1BW2 C38 H58  SING N N 55 
A1BW2 C38 H57  SING N N 56 
A1BW2 C39 H60  SING N N 57 
A1BW2 C39 H61  SING N N 58 
A1BW2 C39 H59  SING N N 59 
A1BW2 C36 H54  SING N N 60 
A1BW2 C36 H55  SING N N 61 
A1BW2 N35 H53  SING N N 62 
A1BW2 O24 H52  SING N N 63 
A1BW2 O40 H62  SING N N 64 
# 
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 
A1BW2 SMILES           ACDLabs              14.52   "O=C(c1nc(sc1c1ccc(c(Cl)c1Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O)N1CCCC1C"                                                                                                                         
A1BW2 InChI            InChI                1.06    "InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m0/s1" 
A1BW2 InChIKey         InChI                1.06    ZQHVEGQHOKDZEN-JTQLQIEISA-N                                                                                                                                                                           
A1BW2 SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CCCN1C(=O)c2nc(sc2c3ccc(c(Cl)c3Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O"                                                                                                                     
A1BW2 SMILES           CACTVS               3.385   "C[CH]1CCCN1C(=O)c2nc(sc2c3ccc(c(Cl)c3Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O"                                                                                                                      
A1BW2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O"                                                                                                                   
A1BW2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O"                                                                                                                       
# 
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 
A1BW2 "SYSTEMATIC NAME" ACDLabs              14.52   "(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide"                     
A1BW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[2,3-bis(chloranyl)-4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}-(2-methyl-2-oxidanyl-propyl)-4-[(2~{S})-2-methylpyrrolidin-1-yl]carbonyl-1,3-thiazole-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 
A1BW2 "Create component" 2025-02-14 RCSB 
A1BW2 "Initial release"  2025-04-30 RCSB 
# 
