data_A1BWZ
# 
_chem_comp.id                                    A1BWZ 
_chem_comp.name                                  "(6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F N7 O2" 
_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                        435.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWZ 
_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        9NA6 
_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 
A1BWZ C10  C1  C 0 1 N N N N N N 56.330 13.267 17.255 -7.924 -0.261 -0.027 C10  A1BWZ 1  
A1BWZ C15  C2  C 0 1 Y N N N N N 49.400 7.542  17.694 0.843  1.512  -0.038 C15  A1BWZ 2  
A1BWZ C17  C3  C 0 1 Y N N N N N 51.264 8.921  17.896 -1.452 1.212  -0.045 C17  A1BWZ 3  
A1BWZ C22  C4  C 0 1 N N N N N N 45.294 6.553  18.169 4.847  -0.114 -0.047 C22  A1BWZ 4  
A1BWZ C24  C5  C 0 1 N N N N N N 42.981 6.521  19.361 7.272  0.466  -0.202 C24  A1BWZ 5  
A1BWZ C26  C6  C 0 1 N N N N N N 42.762 5.081  18.843 8.276  1.619  -0.271 C26  A1BWZ 6  
A1BWZ C01  C7  C 0 1 Y N N N N N 52.769 9.044  17.921 -2.795 1.815  -0.084 C01  A1BWZ 7  
A1BWZ C02  C8  C 0 1 Y N N N N N 53.677 8.010  18.168 -3.072 3.172  -0.157 C02  A1BWZ 8  
A1BWZ C03  C9  C 0 1 Y N N N N N 54.977 8.469  18.137 -4.448 3.322  -0.178 C03  A1BWZ 9  
A1BWZ C04  C10 C 0 1 Y N N N N N 54.909 9.851  17.861 -5.007 2.046  -0.118 C04  A1BWZ 10 
A1BWZ C06  C11 C 0 1 Y N N N N N 55.842 10.888 17.699 -6.335 1.596  -0.108 C06  A1BWZ 11 
A1BWZ C07  C12 C 0 1 Y N N N N N 55.383 12.177 17.426 -6.579 0.231  -0.039 C07  A1BWZ 12 
A1BWZ C08  C13 C 0 1 Y N N N N N 54.016 12.405 17.324 -5.491 -0.671 0.018  C08  A1BWZ 13 
A1BWZ C12  C14 C 0 1 N N N N N N 47.018 8.334  17.837 2.430  -0.404 0.067  C12  A1BWZ 14 
A1BWZ C14  C15 C 0 1 Y N N N N N 48.504 8.607  17.869 1.061  0.134  0.030  C14  A1BWZ 15 
A1BWZ C18  C16 C 0 1 Y N N N N N 50.439 10.038 18.090 -1.323 -0.175 0.028  C18  A1BWZ 16 
A1BWZ C19  C17 C 0 1 Y N N N N N 49.041 9.900  18.074 -0.052 -0.734 0.064  C19  A1BWZ 17 
A1BWZ C23  C18 C 0 1 N N R N N N 44.489 6.903  19.447 5.849  1.026  -0.240 C23  A1BWZ 18 
A1BWZ C27  C19 C 0 1 N N N N N N 42.279 6.710  20.724 7.485  -0.466 -1.396 C27  A1BWZ 19 
A1BWZ C29  C20 C 0 1 N N R N N N 48.661 12.365 18.549 -1.043 -2.996 0.044  C29  A1BWZ 20 
A1BWZ C30  C21 C 0 1 N N N N N N 47.571 13.255 19.171 -1.669 -3.154 1.431  C30  A1BWZ 21 
A1BWZ C31  C22 C 0 1 N N N N N N 49.205 13.000 17.339 -0.616 -4.314 -0.454 C31  A1BWZ 22 
A1BWZ F25  F1  F 0 1 N N N N N N 44.636 8.189  19.780 5.690  1.966  0.784  F25  A1BWZ 23 
A1BWZ N05  N1  N 0 1 Y N N N N N 53.537 10.195 17.731 -3.978 1.131  -0.060 N05  A1BWZ 24 
A1BWZ N09  N2  N 0 1 Y N N N N N 53.078 11.440 17.472 -4.263 -0.238 0.008  N09  A1BWZ 25 
A1BWZ N11  N3  N 0 1 N N N N N N 57.090 14.125 17.120 -8.991 -0.651 -0.017 N11  A1BWZ 26 
A1BWZ N16  N4  N 0 1 Y N N N N N 50.743 7.683  17.710 -0.377 2.000  -0.071 N16  A1BWZ 27 
A1BWZ N20  N5  N 0 1 N N N N N N 48.187 11.012 18.254 0.119  -2.108 0.132  N20  A1BWZ 28 
A1BWZ N21  N6  N 0 1 N N N N N N 46.662 7.069  18.136 3.484  0.423  -0.083 N21  A1BWZ 29 
A1BWZ N32  N7  N 0 1 N N N N N N 49.633 13.508 16.391 -0.287 -5.331 -0.839 N32  A1BWZ 30 
A1BWZ O13  O1  O 0 1 N N N N N N 46.215 9.229  17.566 2.611  -1.596 0.232  O13  A1BWZ 31 
A1BWZ O28  O2  O 0 1 N N N N N N 42.351 7.409  18.454 7.465  -0.262 1.012  O28  A1BWZ 32 
A1BWZ H151 H1  H 0 0 N N N N N N 48.993 6.554  17.538 1.687  2.185  -0.060 H151 A1BWZ 33 
A1BWZ H222 H2  H 0 0 N N N N N N 44.754 6.964  17.303 4.970  -0.845 -0.845 H222 A1BWZ 34 
A1BWZ H221 H3  H 0 0 N N N N N N 45.341 5.457  18.086 5.023  -0.593 0.916  H221 A1BWZ 35 
A1BWZ H263 H4  H 0 0 N N N N N N 41.684 4.865  18.802 8.128  2.175  -1.196 H263 A1BWZ 36 
A1BWZ H262 H5  H 0 0 N N N N N N 43.193 4.984  17.836 8.124  2.284  0.580  H262 A1BWZ 37 
A1BWZ H261 H6  H 0 0 N N N N N N 43.253 4.369  19.522 9.290  1.220  -0.243 H261 A1BWZ 38 
A1BWZ H021 H7  H 0 0 N N N N N N 53.397 6.985  18.358 -2.344 3.969  -0.191 H021 A1BWZ 39 
A1BWZ H031 H8  H 0 0 N N N N N N 55.872 7.885  18.293 -4.989 4.255  -0.232 H031 A1BWZ 40 
A1BWZ H061 H9  H 0 0 N N N N N N 56.900 10.690 17.785 -7.153 2.299  -0.152 H061 A1BWZ 41 
A1BWZ H081 H10 H 0 0 N N N N N N 53.682 13.411 17.114 -5.681 -1.733 0.071  H081 A1BWZ 42 
A1BWZ H181 H11 H 0 0 N N N N N N 50.881 11.010 18.253 -2.199 -0.806 0.056  H181 A1BWZ 43 
A1BWZ H231 H12 H 0 0 N N N N N N 44.912 6.282  20.250 5.672  1.506  -1.203 H231 A1BWZ 44 
A1BWZ H273 H13 H 0 0 N N N N N N 41.218 6.433  20.632 8.499  -0.865 -1.369 H273 A1BWZ 45 
A1BWZ H271 H14 H 0 0 N N N N N N 42.761 6.069  21.477 6.770  -1.288 -1.348 H271 A1BWZ 46 
A1BWZ H272 H15 H 0 0 N N N N N N 42.358 7.762  21.034 7.338  0.089  -2.322 H272 A1BWZ 47 
A1BWZ H291 H16 H 0 0 N N N N N N 49.474 12.287 19.285 -1.776 -2.569 -0.640 H291 A1BWZ 48 
A1BWZ H301 H17 H 0 0 N N N N N N 47.983 14.255 19.370 -2.534 -3.815 1.366  H301 A1BWZ 49 
A1BWZ H303 H18 H 0 0 N N N N N N 46.725 13.340 18.473 -0.936 -3.581 2.115  H303 A1BWZ 50 
A1BWZ H302 H19 H 0 0 N N N N N N 47.225 12.806 20.114 -1.985 -2.178 1.800  H302 A1BWZ 51 
A1BWZ H201 H20 H 0 0 N N N N N N 47.658 11.088 17.409 1.008  -2.481 0.237  H201 A1BWZ 52 
A1BWZ H211 H21 H 0 0 N N N N N N 47.397 6.427  18.354 3.340  1.373  -0.215 H211 A1BWZ 53 
A1BWZ H281 H22 H 0 0 N N N N N N 41.428 7.192  18.387 7.345  0.268  1.812  H281 A1BWZ 54 
# 
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 
A1BWZ C01 C02  DOUB Y N 1  
A1BWZ C01 N05  SING Y N 2  
A1BWZ C01 C17  SING N N 3  
A1BWZ C02 C03  SING Y N 4  
A1BWZ C03 C04  DOUB Y N 5  
A1BWZ C04 N05  SING Y N 6  
A1BWZ C04 C06  SING Y N 7  
A1BWZ N05 N09  SING Y N 8  
A1BWZ C06 C07  DOUB Y N 9  
A1BWZ C07 C08  SING Y N 10 
A1BWZ C07 C10  SING N N 11 
A1BWZ C08 N09  DOUB Y N 12 
A1BWZ C10 N11  TRIP N N 13 
A1BWZ C12 O13  DOUB N N 14 
A1BWZ C12 C14  SING N N 15 
A1BWZ C12 N21  SING N N 16 
A1BWZ C14 C15  DOUB Y N 17 
A1BWZ C14 C19  SING Y N 18 
A1BWZ C15 N16  SING Y N 19 
A1BWZ N16 C17  DOUB Y N 20 
A1BWZ C17 C18  SING Y N 21 
A1BWZ C18 C19  DOUB Y N 22 
A1BWZ C19 N20  SING N N 23 
A1BWZ N20 C29  SING N N 24 
A1BWZ N21 C22  SING N N 25 
A1BWZ C22 C23  SING N N 26 
A1BWZ C23 C24  SING N N 27 
A1BWZ C23 F25  SING N N 28 
A1BWZ C24 C26  SING N N 29 
A1BWZ C24 C27  SING N N 30 
A1BWZ C24 O28  SING N N 31 
A1BWZ C29 C30  SING N N 32 
A1BWZ C29 C31  SING N N 33 
A1BWZ C31 N32  TRIP N N 34 
A1BWZ C15 H151 SING N N 35 
A1BWZ C22 H222 SING N N 36 
A1BWZ C22 H221 SING N N 37 
A1BWZ C26 H263 SING N N 38 
A1BWZ C26 H262 SING N N 39 
A1BWZ C26 H261 SING N N 40 
A1BWZ C02 H021 SING N N 41 
A1BWZ C03 H031 SING N N 42 
A1BWZ C06 H061 SING N N 43 
A1BWZ C08 H081 SING N N 44 
A1BWZ C18 H181 SING N N 45 
A1BWZ C23 H231 SING N N 46 
A1BWZ C27 H273 SING N N 47 
A1BWZ C27 H271 SING N N 48 
A1BWZ C27 H272 SING N N 49 
A1BWZ C29 H291 SING N N 50 
A1BWZ C30 H301 SING N N 51 
A1BWZ C30 H303 SING N N 52 
A1BWZ C30 H302 SING N N 53 
A1BWZ N20 H201 SING N N 54 
A1BWZ N21 H211 SING N N 55 
A1BWZ O28 H281 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 
A1BWZ SMILES           ACDLabs              14.52   "CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C#N)c1ccc2cc(cnn12)C#N"                                                                                                                  
A1BWZ InChI            InChI                1.06    "InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)" 
A1BWZ InChIKey         InChI                1.06    HORBHQPSWJRDSV-UHFFFAOYSA-N                                                                                                                                                
A1BWZ SMILES_CANONICAL CACTVS               3.385   "C[C@@H](Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N)C#N"                                                                                                        
A1BWZ SMILES           CACTVS               3.385   "C[CH](Nc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)c2ccc3cc(cnn23)C#N)C#N"                                                                                                            
A1BWZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](C#N)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)c2ccc3n2ncc(c3)C#N"                                                                                                          
A1BWZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C#N)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)c2ccc3n2ncc(c3)C#N"                                                                                                                  
# 
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 
A1BWZ "SYSTEMATIC NAME" ACDLabs              14.52   "(6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide"     
A1BWZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[(1~{R})-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]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 
A1BWZ "Create component" 2025-02-14 RCSB 
A1BWZ "Initial release"  2025-05-28 RCSB 
# 
