data_A1BW0
# 
_chem_comp.id                                    A1BW0 
_chem_comp.name                                  "(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F N6 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                        396.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW0 
_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        9NA2 
_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 
A1BW0 C10  C1  C 0 1 N N N N N N -30.591 -42.363 -12.374 -8.002 -0.812 -0.012 C10  A1BW0 1  
A1BW0 C15  C2  C 0 1 Y N N N N N -37.700 -41.887 -6.999  0.735  1.106  -0.002 C15  A1BW0 2  
A1BW0 C17  C3  C 0 1 Y N N N N N -35.817 -41.847 -8.310  -1.555 0.768  -0.011 C17  A1BW0 3  
A1BW0 C21  C4  C 0 1 N N N N N N -38.094 -41.547 -11.863 -1.076 -3.434 -0.010 C21  A1BW0 4  
A1BW0 C24  C5  C 0 1 N N R N N N -42.593 -40.066 -6.453  5.747  0.708  -0.223 C24  A1BW0 5  
A1BW0 C28  C6  C 0 1 N N N N N N -44.755 -38.737 -6.103  8.164  1.341  -0.245 C28  A1BW0 6  
A1BW0 C01  C7  C 0 1 Y N N N N N -34.345 -41.765 -8.368  -2.908 1.349  -0.035 C01  A1BW0 7  
A1BW0 C02  C8  C 0 1 Y N N N N N -33.522 -41.369 -7.301  -3.207 2.703  -0.079 C02  A1BW0 8  
A1BW0 C03  C9  C 0 1 Y N N N N N -32.201 -41.330 -7.713  -4.586 2.830  -0.094 C03  A1BW0 9  
A1BW0 C04  C10 C 0 1 Y N N N N N -32.188 -41.692 -9.066  -5.124 1.545  -0.060 C04  A1BW0 10 
A1BW0 C06  C11 C 0 1 Y N N N N N -31.191 -41.813 -10.059 -6.444 1.073  -0.056 C06  A1BW0 11 
A1BW0 C07  C12 C 0 1 Y N N N N N -31.596 -42.202 -11.350 -6.666 -0.298 -0.016 C07  A1BW0 12 
A1BW0 C08  C13 C 0 1 Y N N N N N -32.951 -42.451 -11.634 -5.562 -1.183 0.020  C08  A1BW0 13 
A1BW0 C12  C14 C 0 1 N N N N N N -40.028 -41.884 -7.943  2.353  -0.785 0.059  C12  A1BW0 14 
A1BW0 C14  C15 C 0 1 Y N N N N N -38.525 -41.848 -8.116  0.976  -0.269 0.037  C14  A1BW0 15 
A1BW0 C18  C16 C 0 1 Y N N N N N -36.552 -41.789 -9.494  -1.403 -0.618 0.033  C18  A1BW0 16 
A1BW0 C19  C17 C 0 1 Y N N N N N -37.938 -41.808 -9.395  -0.123 -1.156 0.055  C19  A1BW0 17 
A1BW0 C23  C18 C 0 1 N N N N N N -41.880 -41.430 -6.329  4.765  -0.452 -0.052 C23  A1BW0 18 
A1BW0 C25  C19 C 0 1 N N N N N N -44.071 -40.115 -5.954  7.180  0.171  -0.200 C25  A1BW0 19 
A1BW0 C27  C20 C 0 1 N N N N N N -44.280 -40.748 -4.542  7.402  -0.633 1.083  C27  A1BW0 20 
A1BW0 F26  F1  F 0 1 N N N N N N -42.544 -39.748 -7.762  5.575  1.622  0.821  F26  A1BW0 21 
A1BW0 N05  N1  N 0 1 Y N N N N N -33.541 -41.948 -9.465  -4.080 0.646  -0.023 N05  A1BW0 22 
A1BW0 N09  N2  N 0 1 Y N N N N N -33.947 -42.313 -10.721 -4.342 -0.729 0.017  N09  A1BW0 23 
A1BW0 N11  N3  N 0 1 N N N N N N -29.779 -42.490 -13.174 -9.062 -1.219 -0.008 N11  A1BW0 24 
A1BW0 N16  N4  N 0 1 Y N N N N N -36.369 -41.863 -7.070  -0.493 1.574  -0.022 N16  A1BW0 25 
A1BW0 N20  N5  N 0 1 N N N N N N -38.737 -41.765 -10.553 0.071  -2.528 0.093  N20  A1BW0 26 
A1BW0 N22  N6  N 0 1 N N N N N N -40.492 -41.463 -6.754  3.393  0.062  -0.075 N22  A1BW0 27 
A1BW0 O13  O1  O 0 1 N N N N N N -40.726 -42.294 -8.860  2.554  -1.977 0.199  O13  A1BW0 28 
A1BW0 O29  O2  O 0 1 N N N N N N -44.693 -41.021 -6.854  7.390  -0.673 -1.334 O29  A1BW0 29 
A1BW0 H151 H1  H 0 0 N N N N N N -38.160 -41.939 -6.023  1.568  1.794  -0.012 H151 A1BW0 30 
A1BW0 H213 H2  H 0 0 N N N N N N -38.860 -41.542 -12.652 -0.730 -4.466 0.039  H213 A1BW0 31 
A1BW0 H212 H3  H 0 0 N N N N N N -37.568 -40.581 -11.857 -1.765 -3.242 0.813  H212 A1BW0 32 
A1BW0 H211 H4  H 0 0 N N N N N N -37.374 -42.355 -12.057 -1.587 -3.266 -0.958 H211 A1BW0 33 
A1BW0 H241 H5  H 0 0 N N N N N N -42.047 -39.331 -5.843  5.561  1.204  -1.176 H241 A1BW0 34 
A1BW0 H281 H6  H 0 0 N N N N N N -45.793 -38.802 -5.744  8.003  1.985  0.619  H281 A1BW0 35 
A1BW0 H283 H7  H 0 0 N N N N N N -44.208 -37.990 -5.509  9.184  0.959  -0.229 H283 A1BW0 36 
A1BW0 H282 H8  H 0 0 N N N N N N -44.751 -38.438 -7.162  8.005  1.914  -1.159 H282 A1BW0 37 
A1BW0 H021 H9  H 0 0 N N N N N N -33.868 -41.130 -6.306  -2.493 3.513  -0.097 H021 A1BW0 38 
A1BW0 H031 H10 H 0 0 N N N N N N -31.345 -41.070 -7.108  -5.143 3.755  -0.127 H031 A1BW0 39 
A1BW0 H061 H11 H 0 0 N N N N N N -30.153 -41.614 -9.836  -7.274 1.763  -0.084 H061 A1BW0 40 
A1BW0 H081 H12 H 0 0 N N N N N N -33.214 -42.769 -12.632 -5.735 -2.248 0.051  H081 A1BW0 41 
A1BW0 H181 H13 H 0 0 N N N N N N -36.061 -41.731 -10.454 -2.269 -1.264 0.049  H181 A1BW0 42 
A1BW0 H231 H14 H 0 0 N N N N N N -42.436 -42.157 -6.939  4.899  -1.165 -0.866 H231 A1BW0 43 
A1BW0 H232 H15 H 0 0 N N N N N N -41.916 -41.734 -5.272  4.951  -0.949 0.900  H232 A1BW0 44 
A1BW0 H271 H16 H 0 0 N N N N N N -45.350 -40.733 -4.288  6.701  -1.467 1.115  H271 A1BW0 45 
A1BW0 H272 H17 H 0 0 N N N N N N -43.919 -41.787 -4.549  8.422  -1.016 1.099  H272 A1BW0 46 
A1BW0 H273 H18 H 0 0 N N N N N N -43.718 -40.170 -3.794  7.241  0.011  1.947  H273 A1BW0 47 
A1BW0 H201 H19 H 0 0 N N N N N N -39.221 -42.638 -10.607 0.967  -2.889 0.188  H201 A1BW0 48 
A1BW0 H221 H20 H 0 0 N N N N N N -39.813 -41.140 -6.095  3.233  1.012  -0.186 H221 A1BW0 49 
A1BW0 H291 H21 H 0 0 N N N N N N -45.610 -41.116 -6.625  8.280  -1.050 -1.383 H291 A1BW0 50 
# 
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 
A1BW0 C01 C02  DOUB Y N 1  
A1BW0 C01 N05  SING Y N 2  
A1BW0 C01 C17  SING N N 3  
A1BW0 C02 C03  SING Y N 4  
A1BW0 C03 C04  DOUB Y N 5  
A1BW0 C04 N05  SING Y N 6  
A1BW0 C04 C06  SING Y N 7  
A1BW0 N05 N09  SING Y N 8  
A1BW0 C06 C07  DOUB Y N 9  
A1BW0 C07 C08  SING Y N 10 
A1BW0 C07 C10  SING N N 11 
A1BW0 C08 N09  DOUB Y N 12 
A1BW0 C10 N11  TRIP N N 13 
A1BW0 C12 O13  DOUB N N 14 
A1BW0 C12 C14  SING N N 15 
A1BW0 C12 N22  SING N N 16 
A1BW0 C14 C15  DOUB Y N 17 
A1BW0 C14 C19  SING Y N 18 
A1BW0 C15 N16  SING Y N 19 
A1BW0 N16 C17  DOUB Y N 20 
A1BW0 C17 C18  SING Y N 21 
A1BW0 C18 C19  DOUB Y N 22 
A1BW0 C19 N20  SING N N 23 
A1BW0 N20 C21  SING N N 24 
A1BW0 N22 C23  SING N N 25 
A1BW0 C23 C24  SING N N 26 
A1BW0 C24 C25  SING N N 27 
A1BW0 C24 F26  SING N N 28 
A1BW0 C25 C27  SING N N 29 
A1BW0 C25 C28  SING N N 30 
A1BW0 C25 O29  SING N N 31 
A1BW0 C15 H151 SING N N 32 
A1BW0 C21 H213 SING N N 33 
A1BW0 C21 H212 SING N N 34 
A1BW0 C21 H211 SING N N 35 
A1BW0 C24 H241 SING N N 36 
A1BW0 C28 H281 SING N N 37 
A1BW0 C28 H283 SING N N 38 
A1BW0 C28 H282 SING N N 39 
A1BW0 C02 H021 SING N N 40 
A1BW0 C03 H031 SING N N 41 
A1BW0 C06 H061 SING N N 42 
A1BW0 C08 H081 SING N N 43 
A1BW0 C18 H181 SING N N 44 
A1BW0 C23 H231 SING N N 45 
A1BW0 C23 H232 SING N N 46 
A1BW0 C27 H271 SING N N 47 
A1BW0 C27 H272 SING N N 48 
A1BW0 C27 H273 SING N N 49 
A1BW0 N20 H201 SING N N 50 
A1BW0 N22 H221 SING N N 51 
A1BW0 O29 H291 SING N N 52 
# 
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 
A1BW0 SMILES           ACDLabs              14.52   "CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC)c1ccc2cc(cnn12)C#N"                                                                                                           
A1BW0 InChI            InChI                1.06    "InChI=1S/C20H21FN6O2/c1-20(2,29)18(21)11-25-19(28)14-10-24-16(7-15(14)23-3)17-5-4-13-6-12(8-22)9-26-27(13)17/h4-7,9-10,18,29H,11H2,1-3H3,(H,23,24)(H,25,28)" 
A1BW0 InChIKey         InChI                1.06    QRSLLJXPHSUGHX-UHFFFAOYSA-N                                                                                                                                   
A1BW0 SMILES_CANONICAL CACTVS               3.385   "CNc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N"                                                                                                      
A1BW0 SMILES           CACTVS               3.385   "CNc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)c2ccc3cc(cnn23)C#N"                                                                                                        
A1BW0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)([C@@H](CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)C#N)F)O"                                                                                                      
A1BW0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)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 
A1BW0 "SYSTEMATIC NAME" ACDLabs              14.52   "(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide"  
A1BW0 "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-(methylamino)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 
A1BW0 "Create component" 2025-02-14 RCSB 
A1BW0 "Initial release"  2025-05-28 RCSB 
# 
