data_A1BWX
# 
_chem_comp.id                                    A1BWX 
_chem_comp.name                                  "(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 F N6 O3" 
_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                    2025-05-23 
_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                        506.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWX 
_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        9NA3 
_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 
A1BWX C13  C1  C 0 1 N N R N N N -2.570  -18.965 -6.247  -6.472 -0.868 -0.213 C13  A1BWX 1  
A1BWX C15  C2  C 0 1 N N N N N N -0.481  -20.371 -6.138  -8.951 -1.182 -0.226 C15  A1BWX 2  
A1BWX C20  C3  C 0 1 Y N N N N N -11.617 -17.655 -6.898  2.146  -4.010 -0.044 C20  A1BWX 3  
A1BWX C21  C4  C 0 1 Y N N N N N -12.940 -17.646 -7.378  3.497  -4.316 -0.059 C21  A1BWX 4  
A1BWX C22  C5  C 0 1 Y N N N N N -12.885 -17.387 -8.725  4.197  -3.111 -0.046 C22  A1BWX 5  
A1BWX C24  C6  C 0 1 Y N N N N N -13.877 -17.260 -9.725  5.567  -2.815 -0.052 C24  A1BWX 6  
A1BWX C26  C7  C 0 1 Y N N N N N -12.069 -16.871 -11.248 4.988  -0.463 -0.010 C26  A1BWX 7  
A1BWX C28  C8  C 0 1 N N N N N N -14.465 -16.862 -12.035 7.358  -1.149 -0.039 C28  A1BWX 8  
A1BWX C01  C9  C 0 1 Y N N N N N -6.562  -17.320 -7.732  -1.614 -0.518 0.033  C01  A1BWX 9  
A1BWX C02  C10 C 0 1 Y N N N N N -7.397  -17.332 -6.615  -1.554 -1.913 0.015  C02  A1BWX 10 
A1BWX C04  C11 C 0 1 Y N N N N N -9.293  -17.347 -7.907  0.761  -1.876 -0.006 C04  A1BWX 11 
A1BWX C05  C12 C 0 1 Y N N N N N -8.522  -17.350 -9.067  0.790  -0.481 0.011  C05  A1BWX 12 
A1BWX C06  C13 C 0 1 Y N N N N N -7.125  -17.331 -9.024  -0.409 0.220  0.031  C06  A1BWX 13 
A1BWX C07  C14 C 0 1 N N N N N N -5.090  -17.306 -7.541  -2.912 0.174  0.048  C07  A1BWX 14 
A1BWX C11  C15 C 0 1 Y N N N N N -10.759 -17.397 -7.956  2.026  -2.629 -0.026 C11  A1BWX 15 
A1BWX C12  C16 C 0 1 N N N N N N -3.244  -17.634 -5.913  -5.347 0.157  -0.059 C12  A1BWX 16 
A1BWX C14  C17 C 0 1 N N N N N N -1.068  -18.975 -5.908  -7.823 -0.149 -0.198 C14  A1BWX 17 
A1BWX C16  C18 C 0 1 N N N N N N -0.787  -18.535 -4.469  -7.936 0.696  1.073  C16  A1BWX 18 
A1BWX C19  C19 C 0 1 N N N N N N -6.592  -17.510 -11.574 0.838  2.351  0.033  C19  A1BWX 19 
A1BWX C25  C20 C 0 1 Y N N N N N -13.522 -17.002 -10.990 5.966  -1.485 -0.034 C25  A1BWX 20 
A1BWX C30  C21 C 0 1 N N N N N N -7.425  -18.779 -11.867 0.544  3.852  0.045  C30  A1BWX 21 
A1BWX C31  C22 C 0 1 N N N N N N -7.811  -18.851 -13.351 1.861  4.630  0.029  C31  A1BWX 22 
A1BWX C32  C23 C 0 1 N N N N N N -7.160  -17.701 -14.133 3.033  3.648  0.006  C32  A1BWX 23 
A1BWX C33  C24 C 0 1 N N N N N N -5.640  -17.743 -13.907 2.943  2.774  -1.246 C33  A1BWX 24 
A1BWX C34  C25 C 0 1 N N N N N N -5.304  -17.514 -12.425 1.625  1.995  -1.230 C34  A1BWX 25 
A1BWX C36  C26 C 0 1 N N N N N N -7.699  -16.375 -13.582 2.980  2.762  1.252  C36  A1BWX 26 
A1BWX C37  C27 C 0 1 N N N N N N -7.432  -16.290 -12.074 1.663  1.983  1.268  C37  A1BWX 27 
A1BWX F18  F1  F 0 1 N N N N N N -2.726  -19.208 -7.584  -6.419 -1.782 0.845  F18  A1BWX 28 
A1BWX N03  N1  N 0 1 Y N N N N N -8.744  -17.353 -6.677  -0.398 -2.537 -0.003 N03  A1BWX 29 
A1BWX N08  N2  N 0 1 N N N N N N -4.654  -17.609 -6.265  -4.054 -0.532 -0.074 N08  A1BWX 30 
A1BWX N10  N3  N 0 1 N N N N N N -6.312  -17.318 -10.148 -0.423 1.605  0.048  N10  A1BWX 31 
A1BWX N23  N4  N 0 1 Y N N N N N -11.557 -17.241 -9.092  3.279  -2.084 -0.023 N23  A1BWX 32 
A1BWX N27  N5  N 0 1 Y N N N N N -11.125 -16.980 -10.369 3.718  -0.754 -0.005 N27  A1BWX 33 
A1BWX N29  N6  N 0 1 N N N N N N -15.244 -16.750 -12.884 8.462  -0.883 -0.043 N29  A1BWX 34 
A1BWX O09  O1  O 0 1 N N N N N N -4.358  -17.050 -8.491  -2.956 1.384  0.170  O09  A1BWX 35 
A1BWX O17  O2  O 0 1 N N N N N N -0.410  -18.064 -6.793  -7.924 0.699  -1.344 O17  A1BWX 36 
A1BWX O35  O3  O 0 1 N N N N N N -7.464  -17.839 -15.511 4.264  4.375  -0.009 O35  A1BWX 37 
A1BWX H131 H1  H 0 0 N N N N N N -3.057  -19.754 -5.655  -6.354 -1.399 -1.158 H131 A1BWX 38 
A1BWX H152 H2  H 0 0 N N N N N N 0.591   -20.364 -5.892  -8.874 -1.828 0.648  H152 A1BWX 39 
A1BWX H151 H3  H 0 0 N N N N N N -0.999  -21.097 -5.495  -9.913 -0.669 -0.215 H151 A1BWX 40 
A1BWX H153 H4  H 0 0 N N N N N N -0.613  -20.655 -7.192  -8.870 -1.783 -1.132 H153 A1BWX 41 
A1BWX H201 H5  H 0 0 N N N N N N -11.320 -17.833 -5.875  1.333  -4.720 -0.049 H201 A1BWX 42 
A1BWX H211 H6  H 0 0 N N N N N N -13.833 -17.812 -6.794  3.928  -5.306 -0.078 H211 A1BWX 43 
A1BWX H241 H7  H 0 0 N N N N N N -14.920 -17.371 -9.468  6.300  -3.608 -0.070 H241 A1BWX 44 
A1BWX H261 H8  H 0 0 N N N N N N -11.769 -16.665 -12.265 5.297  0.571  0.004  H261 A1BWX 45 
A1BWX H021 H9  H 0 0 N N N N N N -6.936  -17.324 -5.639  -2.470 -2.486 0.017  H021 A1BWX 46 
A1BWX H051 H10 H 0 0 N N N N N N -9.017  -17.367 -10.027 1.732  0.047  0.009  H051 A1BWX 47 
A1BWX H122 H11 H 0 0 N N N N N N -2.730  -16.833 -6.464  -5.388 0.869  -0.883 H122 A1BWX 48 
A1BWX H121 H12 H 0 0 N N N N N N -3.149  -17.454 -4.832  -5.465 0.687  0.886  H121 A1BWX 49 
A1BWX H163 H13 H 0 0 N N N N N N 0.297   -18.561 -4.282  -7.132 1.431  1.093  H163 A1BWX 50 
A1BWX H161 H14 H 0 0 N N N N N N -1.161  -17.511 -4.319  -8.898 1.208  1.084  H161 A1BWX 51 
A1BWX H162 H15 H 0 0 N N N N N N -1.296  -19.217 -3.771  -7.859 0.049  1.947  H162 A1BWX 52 
A1BWX H301 H16 H 0 0 N N N N N N -6.831  -19.668 -11.606 -0.044 4.114  -0.836 H301 A1BWX 53 
A1BWX H302 H17 H 0 0 N N N N N N -8.340  -18.757 -11.257 -0.017 4.105  0.944  H302 A1BWX 54 
A1BWX H311 H18 H 0 0 N N N N N N -7.470  -19.810 -13.767 1.899  5.262  -0.859 H311 A1BWX 55 
A1BWX H312 H19 H 0 0 N N N N N N -8.905  -18.779 -13.444 1.926  5.253  0.921  H312 A1BWX 56 
A1BWX H331 H20 H 0 0 N N N N N N -5.256  -18.726 -14.216 2.981  3.405  -2.134 H331 A1BWX 57 
A1BWX H332 H21 H 0 0 N N N N N N -5.163  -16.957 -14.511 3.778  2.074  -1.262 H332 A1BWX 58 
A1BWX H342 H22 H 0 0 N N N N N N -4.794  -16.546 -12.315 1.836  0.926  -1.239 H342 A1BWX 59 
A1BWX H341 H23 H 0 0 N N N N N N -4.641  -18.319 -12.075 1.038  2.257  -2.110 H341 A1BWX 60 
A1BWX H362 H24 H 0 0 N N N N N N -7.197  -15.538 -14.089 3.816  2.062  1.236  H362 A1BWX 61 
A1BWX H361 H25 H 0 0 N N N N N N -8.782  -16.317 -13.765 3.045  3.385  2.144  H361 A1BWX 62 
A1BWX H371 H26 H 0 0 N N N N N N -8.394  -16.275 -11.540 1.102  2.236  2.168  H371 A1BWX 63 
A1BWX H372 H27 H 0 0 N N N N N N -6.879  -15.363 -11.860 1.873  0.914  1.260  H372 A1BWX 64 
A1BWX H081 H28 H 0 0 N N N N N N -5.332  -17.818 -5.560  -4.019 -1.497 -0.171 H081 A1BWX 65 
A1BWX H101 H29 H 0 0 N N N N N N -5.883  -16.415 -10.115 -1.267 2.082  0.070  H101 A1BWX 66 
A1BWX H171 H30 H 0 0 N N N N N N 0.521   -18.053 -6.602  -7.860 0.230  -2.187 H171 A1BWX 67 
A1BWX H351 H31 H 0 0 N N N N N N -7.062  -17.128 -15.997 5.052  3.815  -0.024 H351 A1BWX 68 
# 
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 
A1BWX C01 C02  DOUB Y N 1  
A1BWX C01 C06  SING Y N 2  
A1BWX C01 C07  SING N N 3  
A1BWX C02 N03  SING Y N 4  
A1BWX N03 C04  DOUB Y N 5  
A1BWX C04 C05  SING Y N 6  
A1BWX C04 C11  SING N N 7  
A1BWX C05 C06  DOUB Y N 8  
A1BWX C06 N10  SING N N 9  
A1BWX C07 N08  SING N N 10 
A1BWX C07 O09  DOUB N N 11 
A1BWX N08 C12  SING N N 12 
A1BWX N10 C19  SING N N 13 
A1BWX C11 C20  DOUB Y N 14 
A1BWX C11 N23  SING Y N 15 
A1BWX C12 C13  SING N N 16 
A1BWX C13 C14  SING N N 17 
A1BWX C13 F18  SING N N 18 
A1BWX C14 C15  SING N N 19 
A1BWX C14 C16  SING N N 20 
A1BWX C14 O17  SING N N 21 
A1BWX C19 C30  SING N N 22 
A1BWX C19 C34  SING N N 23 
A1BWX C19 C37  SING N N 24 
A1BWX C20 C21  SING Y N 25 
A1BWX C21 C22  DOUB Y N 26 
A1BWX C22 N23  SING Y N 27 
A1BWX C22 C24  SING Y N 28 
A1BWX N23 N27  SING Y N 29 
A1BWX C24 C25  DOUB Y N 30 
A1BWX C25 C26  SING Y N 31 
A1BWX C25 C28  SING N N 32 
A1BWX C26 N27  DOUB Y N 33 
A1BWX C28 N29  TRIP N N 34 
A1BWX C30 C31  SING N N 35 
A1BWX C31 C32  SING N N 36 
A1BWX C32 C33  SING N N 37 
A1BWX C32 O35  SING N N 38 
A1BWX C32 C36  SING N N 39 
A1BWX C33 C34  SING N N 40 
A1BWX C36 C37  SING N N 41 
A1BWX C13 H131 SING N N 42 
A1BWX C15 H152 SING N N 43 
A1BWX C15 H151 SING N N 44 
A1BWX C15 H153 SING N N 45 
A1BWX C20 H201 SING N N 46 
A1BWX C21 H211 SING N N 47 
A1BWX C24 H241 SING N N 48 
A1BWX C26 H261 SING N N 49 
A1BWX C02 H021 SING N N 50 
A1BWX C05 H051 SING N N 51 
A1BWX C12 H122 SING N N 52 
A1BWX C12 H121 SING N N 53 
A1BWX C16 H163 SING N N 54 
A1BWX C16 H161 SING N N 55 
A1BWX C16 H162 SING N N 56 
A1BWX C30 H301 SING N N 57 
A1BWX C30 H302 SING N N 58 
A1BWX C31 H311 SING N N 59 
A1BWX C31 H312 SING N N 60 
A1BWX C33 H331 SING N N 61 
A1BWX C33 H332 SING N N 62 
A1BWX C34 H342 SING N N 63 
A1BWX C34 H341 SING N N 64 
A1BWX C36 H362 SING N N 65 
A1BWX C36 H361 SING N N 66 
A1BWX C37 H371 SING N N 67 
A1BWX C37 H372 SING N N 68 
A1BWX N08 H081 SING N N 69 
A1BWX N10 H101 SING N N 70 
A1BWX O17 H171 SING N N 71 
A1BWX O35 H351 SING N N 72 
# 
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 
A1BWX SMILES           ACDLabs              14.52   "CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC12CCC(O)(CC1)CC2)c1ccc2cc(cnn12)C#N"                                                                                                                                                           
A1BWX InChI            InChI                1.06    "InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t23-,26-,27+/m0/s1" 
A1BWX InChIKey         InChI                1.06    CADZNHPGPXGCBJ-MSLLRLGPSA-N                                                                                                                                                                                                   
A1BWX SMILES_CANONICAL CACTVS               3.385   "CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC23CCC(O)(CC2)CC3)c4ccc5cc(cnn45)C#N"                                                                                                                                                       
A1BWX SMILES           CACTVS               3.385   "CC(C)(O)[CH](F)CNC(=O)c1cnc(cc1NC23CCC(O)(CC2)CC3)c4ccc5cc(cnn45)C#N"                                                                                                                                                        
A1BWX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)([C@@H](CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)F)O"                                                                                                                                                      
A1BWX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)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 
A1BWX "SYSTEMATIC NAME" ACDLabs              14.52   "(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide"   
A1BWX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-4-[(4-oxidanyl-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-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 
A1BWX "Create component" 2025-02-14 RCSB 
A1BWX "Initial release"  2025-05-28 RCSB 
# 
