data_A1BW1
# 
_chem_comp.id                                    A1BW1 
_chem_comp.name                                  "methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 F N7 O4" 
_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                        523.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW1 
_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        9NA4 
_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 
A1BW1 C10 C1  C 0 1 Y N N N N N 24.415 16.338 26.614 2.015  -3.596 0.393  C10 A1BW1 1  
A1BW1 C13 C2  C 0 1 N N N N N N 14.977 18.349 29.261 -7.658 -0.546 -0.151 C13 A1BW1 2  
A1BW1 C15 C3  C 0 1 N N N N N N 14.461 19.786 29.169 -7.649 0.636  0.820  C15 A1BW1 3  
A1BW1 C20 C4  C 0 1 N N N N N N 20.727 15.665 22.369 0.996  2.435  -2.023 C20 A1BW1 4  
A1BW1 C21 C5  C 0 1 N N N N N N 20.163 16.460 21.162 0.919  3.315  -0.764 C21 A1BW1 5  
A1BW1 C22 C6  C 0 1 N N N N N N 19.351 17.275 22.208 1.699  2.206  -0.038 C22 A1BW1 6  
A1BW1 C26 C7  C 0 1 Y N N N N N 26.620 16.474 27.143 3.376  -5.328 0.795  C26 A1BW1 7  
A1BW1 C01 C8  C 0 1 Y N N N N N 20.221 16.378 26.988 -1.480 -1.293 -0.041 C01 A1BW1 8  
A1BW1 C02 C9  C 0 1 Y N N N N N 21.100 16.255 28.061 -1.507 -2.635 0.348  C02 A1BW1 9  
A1BW1 C04 C10 C 0 1 Y N N N N N 22.953 16.348 26.692 0.801  -2.778 0.237  C04 A1BW1 10 
A1BW1 C05 C11 C 0 1 Y N N N N N 22.145 16.485 25.569 0.917  -1.444 -0.155 C05 A1BW1 11 
A1BW1 C06 C12 C 0 1 Y N N N N N 20.755 16.499 25.694 -0.234 -0.680 -0.300 C06 A1BW1 12 
A1BW1 C07 C13 C 0 1 N N N N N N 18.760 16.390 27.228 -2.731 -0.532 -0.183 C07 A1BW1 13 
A1BW1 C11 C14 C 0 1 N N N N N N 16.984 16.784 28.915 -5.164 -0.398 -0.195 C11 A1BW1 14 
A1BW1 C12 C15 C 0 1 N N R N N N 16.454 18.217 28.848 -6.357 -1.337 -0.003 C12 A1BW1 15 
A1BW1 C14 C16 C 0 1 N N N N N N 14.793 17.826 30.689 -8.847 -1.455 0.163  C14 A1BW1 16 
A1BW1 C18 C17 C 0 1 N N N N N N 20.463 16.927 23.226 1.125  1.229  -1.077 C18 A1BW1 17 
A1BW1 C23 C18 C 0 1 N N N N N N 21.204 17.195 20.338 1.693  4.629  -0.887 C23 A1BW1 18 
A1BW1 C25 C19 C 0 1 Y N N N N N 25.309 16.552 27.655 2.050  -4.929 0.774  C25 A1BW1 19 
A1BW1 C27 C20 C 0 1 Y N N N N N 26.519 16.218 25.795 4.147  -4.229 0.424  C27 A1BW1 20 
A1BW1 C29 C21 C 0 1 Y N N N N N 27.475 16.042 24.769 5.530  -4.052 0.275  C29 A1BW1 21 
A1BW1 C30 C22 C 0 1 Y N N N N N 27.075 15.801 23.512 6.009  -2.809 -0.117 C30 A1BW1 22 
A1BW1 C31 C23 C 0 1 Y N N N N N 25.610 15.741 23.294 5.098  -1.753 -0.355 C31 A1BW1 23 
A1BW1 C33 C24 C 0 1 N N N N N N 27.981 15.614 22.440 7.416  -2.597 -0.278 C33 A1BW1 24 
A1BW1 C35 C25 C 0 1 N N N N N N 23.288 15.932 19.808 2.047  6.654  0.422  C35 A1BW1 25 
A1BW1 C38 C26 C 0 1 N N N N N N 25.083 14.678 18.900 2.497  8.694  1.575  C38 A1BW1 26 
A1BW1 F17 F1  F 0 1 N N N N N N 16.596 18.670 27.568 -6.301 -1.907 1.273  F17 A1BW1 27 
A1BW1 N03 N1  N 0 1 Y N N N N N 22.448 16.239 27.943 -0.393 -3.321 0.473  N03 A1BW1 28 
A1BW1 N08 N2  N 0 1 N N N N N N 18.379 16.726 28.516 -3.918 -1.156 -0.053 N08 A1BW1 29 
A1BW1 N19 N3  N 0 1 N N N N N N 19.966 16.631 24.537 -0.162 0.649  -0.688 N19 A1BW1 30 
A1BW1 N24 N4  N 0 1 N N N N N N 21.949 16.184 19.613 1.462  5.445  0.308  N24 A1BW1 31 
A1BW1 N28 N5  N 0 1 Y N N N N N 25.177 16.138 25.462 3.297  -3.172 0.180  N28 A1BW1 32 
A1BW1 N32 N6  N 0 1 Y N N N N N 24.697 15.897 24.199 3.816  -1.933 -0.213 N32 A1BW1 33 
A1BW1 N34 N7  N 0 1 N N N N N N 28.726 15.461 21.566 8.532  -2.429 -0.406 N34 A1BW1 34 
A1BW1 O09 O1  O 0 1 N N N N N N 17.991 16.117 26.313 -2.694 0.661  -0.419 O09 A1BW1 35 
A1BW1 O16 O2  O 0 1 N N N N N N 14.177 17.549 28.387 -7.770 -0.061 -1.491 O16 A1BW1 36 
A1BW1 O36 O3  O 0 1 N N N N N N 23.671 14.894 19.008 1.835  7.403  1.520  O36 A1BW1 37 
A1BW1 O37 O4  O 0 1 N N N N N N 24.028 16.538 20.578 2.765  7.067  -0.466 O37 A1BW1 38 
A1BW1 H12 H1  H 0 1 N N N N N N 13.405 19.817 29.475 -7.563 0.266  1.842  H12 A1BW1 39 
A1BW1 H11 H2  H 0 1 N N N N N N 15.054 20.432 29.833 -6.802 1.285  0.596  H11 A1BW1 40 
A1BW1 H10 H3  H 0 1 N N N N N N 14.553 20.143 28.133 -8.576 1.200  0.714  H10 A1BW1 41 
A1BW1 H16 H4  H 0 1 N N N N N N 21.787 15.383 22.279 0.078  2.433  -2.611 H16 A1BW1 42 
A1BW1 H17 H5  H 0 1 N N N N N N 20.136 14.783 22.655 1.885  2.614  -2.627 H17 A1BW1 43 
A1BW1 H18 H6  H 0 1 N N N N N N 19.506 15.836 20.538 -0.095 3.453  -0.389 H18 A1BW1 44 
A1BW1 H20 H7  H 0 1 N N N N N N 18.361 16.859 22.448 2.782  2.322  -0.098 H20 A1BW1 45 
A1BW1 H19 H8  H 0 1 N N N N N N 19.254 18.347 21.981 1.350  2.020  0.978  H19 A1BW1 46 
A1BW1 H25 H9  H 0 1 N N N N N N 27.535 16.593 27.705 3.744  -6.310 1.053  H25 A1BW1 47 
A1BW1 H1  H10 H 0 1 N N N N N N 20.679 16.167 29.051 -2.454 -3.113 0.549  H1  A1BW1 48 
A1BW1 H2  H11 H 0 1 N N N N N N 22.596 16.581 24.593 1.888  -1.011 -0.344 H2  A1BW1 49 
A1BW1 H5  H12 H 0 1 N N N N N N 16.390 16.149 28.241 -5.208 0.046  -1.189 H5  A1BW1 50 
A1BW1 H4  H13 H 0 1 N N N N N N 16.889 16.413 29.946 -5.197 0.390  0.557  H4  A1BW1 51 
A1BW1 H6  H14 H 0 1 N N N N N N 17.052 18.832 29.537 -6.324 -2.126 -0.755 H6  A1BW1 52 
A1BW1 H9  H15 H 0 1 N N N N N N 13.737 17.921 30.982 -9.774 -0.891 0.058  H9  A1BW1 53 
A1BW1 H7  H16 H 0 1 N N N N N N 15.092 16.768 30.733 -8.853 -2.298 -0.529 H7  A1BW1 54 
A1BW1 H8  H17 H 0 1 N N N N N N 15.419 18.413 31.378 -8.761 -1.825 1.185  H8  A1BW1 55 
A1BW1 H14 H18 H 0 1 N N N N N N 21.300 17.640 23.202 1.841  0.482  -1.418 H14 A1BW1 56 
A1BW1 H22 H19 H 0 1 N N N N N N 20.714 17.883 19.634 2.758  4.417  -0.981 H22 A1BW1 57 
A1BW1 H21 H20 H 0 1 N N N N N N 21.877 17.763 20.997 1.351  5.171  -1.768 H21 A1BW1 58 
A1BW1 H24 H21 H 0 1 N N N N N N 25.044 16.746 28.684 1.196  -5.546 1.012  H24 A1BW1 59 
A1BW1 H26 H22 H 0 1 N N N N N N 28.529 16.102 24.998 6.211  -4.869 0.463  H26 A1BW1 60 
A1BW1 H27 H23 H 0 1 N N N N N N 25.273 15.549 22.286 5.470  -0.786 -0.660 H27 A1BW1 61 
A1BW1 H28 H24 H 0 1 N N N N N N 25.274 13.823 18.235 2.169  9.307  0.734  H28 A1BW1 62 
A1BW1 H30 H25 H 0 1 N N N N N N 25.561 15.578 18.486 2.242  9.194  2.509  H30 A1BW1 63 
A1BW1 H29 H26 H 0 1 N N N N N N 25.499 14.468 19.896 3.576  8.552  1.521  H29 A1BW1 64 
A1BW1 H3  H27 H 0 1 N N N N N N 19.086 16.935 29.192 -3.948 -2.108 0.134  H3  A1BW1 65 
A1BW1 H15 H28 H 0 1 N N N N N N 19.480 15.762 24.447 -0.965 1.194  -0.702 H15 A1BW1 66 
A1BW1 H23 H29 H 0 1 N N N N N N 21.461 15.638 18.932 0.888  5.115  1.017  H23 A1BW1 67 
A1BW1 H13 H30 H 0 1 N N N N N N 13.263 17.625 28.635 -8.573 0.452  -1.658 H13 A1BW1 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 
A1BW1 C01 C02 DOUB Y N 1  
A1BW1 C01 C06 SING Y N 2  
A1BW1 C01 C07 SING N N 3  
A1BW1 C02 N03 SING Y N 4  
A1BW1 N03 C04 DOUB Y N 5  
A1BW1 C04 C05 SING Y N 6  
A1BW1 C04 C10 SING N N 7  
A1BW1 C05 C06 DOUB Y N 8  
A1BW1 C06 N19 SING N N 9  
A1BW1 C07 N08 SING N N 10 
A1BW1 C07 O09 DOUB N N 11 
A1BW1 N08 C11 SING N N 12 
A1BW1 C10 C25 DOUB Y N 13 
A1BW1 C10 N28 SING Y N 14 
A1BW1 C11 C12 SING N N 15 
A1BW1 C12 C13 SING N N 16 
A1BW1 C12 F17 SING N N 17 
A1BW1 C13 C14 SING N N 18 
A1BW1 C13 C15 SING N N 19 
A1BW1 C13 O16 SING N N 20 
A1BW1 C18 N19 SING N N 21 
A1BW1 C18 C20 SING N N 22 
A1BW1 C18 C22 SING N N 23 
A1BW1 C20 C21 SING N N 24 
A1BW1 C21 C22 SING N N 25 
A1BW1 C21 C23 SING N N 26 
A1BW1 C23 N24 SING N N 27 
A1BW1 N24 C35 SING N N 28 
A1BW1 C25 C26 SING Y N 29 
A1BW1 C26 C27 DOUB Y N 30 
A1BW1 C27 N28 SING Y N 31 
A1BW1 C27 C29 SING Y N 32 
A1BW1 N28 N32 SING Y N 33 
A1BW1 C29 C30 DOUB Y N 34 
A1BW1 C30 C31 SING Y N 35 
A1BW1 C30 C33 SING N N 36 
A1BW1 C31 N32 DOUB Y N 37 
A1BW1 C33 N34 TRIP N N 38 
A1BW1 C35 O36 SING N N 39 
A1BW1 C35 O37 DOUB N N 40 
A1BW1 O36 C38 SING N N 41 
A1BW1 C15 H12 SING N N 42 
A1BW1 C15 H11 SING N N 43 
A1BW1 C15 H10 SING N N 44 
A1BW1 C20 H16 SING N N 45 
A1BW1 C20 H17 SING N N 46 
A1BW1 C21 H18 SING N N 47 
A1BW1 C22 H20 SING N N 48 
A1BW1 C22 H19 SING N N 49 
A1BW1 C26 H25 SING N N 50 
A1BW1 C02 H1  SING N N 51 
A1BW1 C05 H2  SING N N 52 
A1BW1 C11 H5  SING N N 53 
A1BW1 C11 H4  SING N N 54 
A1BW1 C12 H6  SING N N 55 
A1BW1 C14 H9  SING N N 56 
A1BW1 C14 H7  SING N N 57 
A1BW1 C14 H8  SING N N 58 
A1BW1 C18 H14 SING N N 59 
A1BW1 C23 H22 SING N N 60 
A1BW1 C23 H21 SING N N 61 
A1BW1 C25 H24 SING N N 62 
A1BW1 C29 H26 SING N N 63 
A1BW1 C31 H27 SING N N 64 
A1BW1 C38 H28 SING N N 65 
A1BW1 C38 H30 SING N N 66 
A1BW1 C38 H29 SING N N 67 
A1BW1 N08 H3  SING N N 68 
A1BW1 N19 H15 SING N N 69 
A1BW1 N24 H23 SING N N 70 
A1BW1 O16 H13 SING N N 71 
# 
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 
A1BW1 SMILES           ACDLabs              14.52   "CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC1CC(CNC(=O)OC)C1)c1ccc2cc(cnn12)C#N"                                                                                                                                                                       
A1BW1 InChI            InChI                1.06    "InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17+,23-/m0/s1" 
A1BW1 InChIKey         InChI                1.06    KBLCGJFSDYGQEW-JCEJCQQGSA-N                                                                                                                                                                                                               
A1BW1 SMILES_CANONICAL CACTVS               3.385   "COC(=O)NC[C@H]1C[C@@H](C1)Nc2cc(ncc2C(=O)NC[C@@H](F)C(C)(C)O)c3ccc4cc(cnn34)C#N"                                                                                                                                                         
A1BW1 SMILES           CACTVS               3.385   "COC(=O)NC[CH]1C[CH](C1)Nc2cc(ncc2C(=O)NC[CH](F)C(C)(C)O)c3ccc4cc(cnn34)C#N"                                                                                                                                                              
A1BW1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)C#N)F)O"                                                                                                                                                                  
A1BW1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)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 
A1BW1 "SYSTEMATIC NAME" ACDLabs              14.52   "methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate" 
A1BW1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl ~{N}-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]carbamoyl]pyridin-4-yl]amino]cyclobutyl]methyl]carbamate"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BW1 "Create component" 2025-02-14 RCSB 
A1BW1 "Initial release"  2025-05-28 RCSB 
# 
