data_A1BWY
# 
_chem_comp.id                                    A1BWY 
_chem_comp.name                                  "(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 F3 N8 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                        580.604 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWY 
_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        9NA5 
_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 
A1BWY C13  C1  C 0 1 N N N N N N 1.837  7.416  18.327 -6.009  -1.684 0.011  C13  A1BWY 1  
A1BWY C15  C2  C 0 1 N N N N N N -0.431 7.180  19.562 -8.347  -2.522 0.286  C15  A1BWY 2  
A1BWY C17  C3  C 0 1 N N N N N N -1.033 7.244  20.981 -8.232  -3.123 -1.116 C17  A1BWY 3  
A1BWY C20  C4  C 0 1 Y N N N N N 10.271 8.622  18.366 -1.055  5.294  0.528  C20  A1BWY 4  
A1BWY C21  C5  C 0 1 Y N N N N N 11.564 9.109  18.442 0.029   6.155  0.555  C21  A1BWY 5  
A1BWY C22  C6  C 0 1 Y N N N N N 11.479 10.491 18.132 1.169   5.398  0.292  C22  A1BWY 6  
A1BWY C24  C7  C 0 1 Y N N N N N 12.395 11.542 18.036 2.526   5.736  0.195  C24  A1BWY 7  
A1BWY C26  C8  C 0 1 Y N N N N N 10.565 13.009 17.473 3.001   3.406  -0.269 C26  A1BWY 8  
A1BWY C28  C9  C 0 1 N N N N N N 12.809 13.945 17.576 4.841   5.049  -0.192 C28  A1BWY 9  
A1BWY C01  C10 C 0 1 Y N N N N N 5.148  9.324  18.061 -2.954  0.564  -0.078 C01  A1BWY 10 
A1BWY C02  C11 C 0 1 Y N N N N N 5.989  8.210  17.892 -3.492  1.823  0.200  C02  A1BWY 11 
A1BWY C04  C12 C 0 1 Y N N N N N 7.898  9.509  17.922 -1.396  2.802  0.135  C04  A1BWY 12 
A1BWY C05  C13 C 0 1 Y N N N N N 7.137  10.671 18.136 -0.778  1.583  -0.144 C05  A1BWY 13 
A1BWY C06  C14 C 0 1 Y N N N N N 5.737  10.611 18.162 -1.559  0.440  -0.255 C06  A1BWY 14 
A1BWY C07  C15 C 0 1 N N N N N N 3.665  9.122  18.066 -3.828  -0.616 -0.179 C07  A1BWY 15 
A1BWY C11  C16 C 0 1 Y N N N N N 9.384  9.637  17.996 -0.578  4.021  0.255  C11  A1BWY 16 
A1BWY C12  C17 C 0 1 N N N N N N 5.487  13.099 18.543 0.475   -0.919 -0.598 C12  A1BWY 17 
A1BWY C14  C18 C 0 1 N N R N N N 1.061  7.600  19.650 -7.439  -1.295 0.391  C14  A1BWY 18 
A1BWY C16  C19 C 0 1 N N N N N N -0.597 5.774  18.933 -9.797  -2.106 0.545  C16  A1BWY 19 
A1BWY C25  C20 C 0 1 Y N N N N N 11.916 12.816 17.708 3.448   4.736  -0.086 C25  A1BWY 20 
A1BWY C30  C21 C 0 1 N N N N N N 4.462  13.943 19.317 0.842   -2.110 -1.484 C30  A1BWY 21 
A1BWY C31  C22 C 0 1 N N N N N N 5.097  15.333 19.583 2.365   -2.245 -1.552 C31  A1BWY 22 
A1BWY C32  C23 C 0 1 N N N N N N 5.452  16.038 18.271 2.921   -2.467 -0.144 C32  A1BWY 23 
A1BWY C33  C24 C 0 1 N N N N N N 6.370  15.187 17.377 2.553   -1.275 0.743  C33  A1BWY 24 
A1BWY C34  C25 C 0 1 N N N N N N 5.804  13.753 17.184 1.031   -1.141 0.811  C34  A1BWY 25 
A1BWY C35  C26 C 0 1 Y N N N N N 6.052  17.397 18.570 4.420   -2.599 -0.211 C35  A1BWY 26 
A1BWY C36  C27 C 0 1 Y N N N N N 5.349  18.595 18.552 5.143   -3.673 0.183  C36  A1BWY 27 
A1BWY C39  C28 C 0 1 Y N N N N N 7.366  17.761 18.913 5.311   -1.636 -0.698 C39  A1BWY 28 
A1BWY C40  C29 C 0 1 N N N N N N 6.029  20.987 18.988 7.575   -4.286 0.241  C40  A1BWY 29 
A1BWY F19  F1  F 0 1 N N N N N N 1.122  8.884  20.040 -7.898  -0.299 -0.478 F19  A1BWY 30 
A1BWY F41  F2  F 0 1 N N N N N N 6.243  21.298 20.266 8.706   -3.520 0.542  F41  A1BWY 31 
A1BWY F42  F3  F 0 1 N N N N N N 6.935  21.553 18.202 7.263   -5.105 1.332  F42  A1BWY 32 
A1BWY N03  N1  N 0 1 Y N N N N N 7.340  8.265  17.847 -2.717  2.879  0.296  N03  A1BWY 33 
A1BWY N08  N2  N 0 1 N N N N N N 3.249  7.846  18.338 -5.140  -0.510 0.111  N08  A1BWY 34 
A1BWY N10  N3  N 0 1 N N N N N N 4.924  11.751 18.313 -0.983  -0.790 -0.532 N10  A1BWY 35 
A1BWY N23  N4  N 0 1 Y N N N N N 10.124 10.796 17.884 0.779   4.089  0.106  N23  A1BWY 36 
A1BWY N27  N5  N 0 1 Y N N N N N 9.640  12.024 17.566 1.737   3.107  -0.176 N27  A1BWY 37 
A1BWY N29  N6  N 0 1 N N N N N N 13.482 14.876 17.472 5.947   5.298  -0.275 N29  A1BWY 38 
A1BWY N37  N7  N 0 1 Y N N N N N 6.274  19.552 18.872 6.445   -3.398 -0.041 N37  A1BWY 39 
A1BWY N38  N8  N 0 1 Y N N N N N 7.502  19.075 19.092 6.525   -2.113 -0.595 N38  A1BWY 40 
A1BWY O09  O1  O 0 1 N N N N N N 2.879  10.040 17.831 -3.366  -1.687 -0.524 O09  A1BWY 41 
A1BWY O18  O2  O 0 1 N N N N N N -1.109 8.137  18.760 -7.950  -3.493 1.256  O18  A1BWY 42 
A1BWY H131 H1  H 0 0 N N N N N N 1.316  7.993  17.549 -5.652  -2.460 0.688  H131 A1BWY 43 
A1BWY H132 H2  H 0 0 N N N N N N 1.813  6.347  18.069 -5.995  -2.061 -1.012 H132 A1BWY 44 
A1BWY H172 H3  H 0 0 N N N N N N -2.092 6.950  20.944 -8.535  -2.382 -1.855 H172 A1BWY 45 
A1BWY H171 H4  H 0 0 N N N N N N -0.485 6.557  21.643 -7.199  -3.419 -1.300 H171 A1BWY 46 
A1BWY H173 H5  H 0 0 N N N N N N -0.951 8.270  21.368 -8.879  -3.997 -1.190 H173 A1BWY 47 
A1BWY H201 H6  H 0 0 N N N N N N 9.987  7.599  18.565 -2.087  5.564  0.694  H201 A1BWY 48 
A1BWY H211 H7  H 0 0 N N N N N N 12.456 8.551  18.687 -0.003  7.218  0.745  H211 A1BWY 49 
A1BWY H241 H8  H 0 0 N N N N N N 13.448 11.375 18.211 2.849   6.756  0.337  H241 A1BWY 50 
A1BWY H261 H9  H 0 0 N N N N N N 10.231 13.999 17.201 3.718   2.628  -0.488 H261 A1BWY 51 
A1BWY H021 H10 H 0 0 N N N N N N 5.523  7.241  17.791 -4.558  1.929  0.337  H021 A1BWY 52 
A1BWY H051 H11 H 0 0 N N N N N N 7.635  11.618 18.282 0.293   1.529  -0.273 H051 A1BWY 53 
A1BWY H121 H12 H 0 0 N N N N N N 6.413  13.024 19.132 0.901   -0.008 -1.017 H121 A1BWY 54 
A1BWY H141 H13 H 0 0 N N N N N N 1.538  6.954  20.402 -7.453  -0.919 1.414  H141 A1BWY 55 
A1BWY H163 H14 H 0 0 N N N N N N -1.665 5.515  18.889 -10.444 -2.980 0.470  H163 A1BWY 56 
A1BWY H161 H15 H 0 0 N N N N N N -0.178 5.776  17.916 -9.879  -1.678 1.544  H161 A1BWY 57 
A1BWY H162 H16 H 0 0 N N N N N N -0.065 5.033  19.547 -10.100 -1.366 -0.195 H162 A1BWY 58 
A1BWY H302 H17 H 0 0 N N N N N N 3.545  14.058 18.720 0.415   -3.021 -1.064 H302 A1BWY 59 
A1BWY H301 H18 H 0 0 N N N N N N 4.219  13.454 20.272 0.446   -1.952 -2.487 H301 A1BWY 60 
A1BWY H311 H19 H 0 0 N N N N N N 4.381  15.954 20.142 2.627   -3.094 -2.184 H311 A1BWY 61 
A1BWY H312 H20 H 0 0 N N N N N N 6.012  15.202 20.179 2.792   -1.334 -1.972 H312 A1BWY 62 
A1BWY H321 H21 H 0 0 N N N N N N 4.514  16.201 17.719 2.494   -3.378 0.276  H321 A1BWY 63 
A1BWY H332 H22 H 0 0 N N N N N N 6.461  15.671 16.393 2.949   -1.433 1.746  H332 A1BWY 64 
A1BWY H331 H23 H 0 0 N N N N N N 7.363  15.120 17.845 2.980   -0.364 0.323  H331 A1BWY 65 
A1BWY H341 H24 H 0 0 N N N N N N 6.548  13.140 16.654 0.769   -0.292 1.442  H341 A1BWY 66 
A1BWY H342 H25 H 0 0 N N N N N N 4.882  13.807 16.587 0.604   -2.052 1.230  H342 A1BWY 67 
A1BWY H361 H26 H 0 0 N N N N N N 4.301  18.740 18.333 4.749   -4.587 0.603  H361 A1BWY 68 
A1BWY H391 H27 H 0 0 N N N N N N 8.176  17.054 19.020 5.042   -0.667 -1.091 H391 A1BWY 69 
A1BWY H401 H28 H 0 0 N N N N N N 5.002  21.221 18.672 7.777   -4.905 -0.632 H401 A1BWY 70 
A1BWY H081 H29 H 0 0 N N N N N N 3.945  7.163  18.558 -5.508  0.344  0.386  H081 A1BWY 71 
A1BWY H101 H30 H 0 0 N N N N N N 4.378  11.816 17.478 -1.546  -1.566 -0.683 H101 A1BWY 72 
A1BWY H181 H31 H 0 0 N N N N N N -2.027 7.900  18.692 -7.998  -3.179 2.169  H181 A1BWY 73 
# 
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 
A1BWY C01 C02  DOUB Y N 1  
A1BWY C01 C06  SING Y N 2  
A1BWY C01 C07  SING N N 3  
A1BWY C02 N03  SING Y N 4  
A1BWY N03 C04  DOUB Y N 5  
A1BWY C04 C05  SING Y N 6  
A1BWY C04 C11  SING N N 7  
A1BWY C05 C06  DOUB Y N 8  
A1BWY C06 N10  SING N N 9  
A1BWY C07 N08  SING N N 10 
A1BWY C07 O09  DOUB N N 11 
A1BWY N08 C13  SING N N 12 
A1BWY N10 C12  SING N N 13 
A1BWY C11 C20  DOUB Y N 14 
A1BWY C11 N23  SING Y N 15 
A1BWY C12 C30  SING N N 16 
A1BWY C12 C34  SING N N 17 
A1BWY C13 C14  SING N N 18 
A1BWY C14 C15  SING N N 19 
A1BWY C14 F19  SING N N 20 
A1BWY C15 C16  SING N N 21 
A1BWY C15 C17  SING N N 22 
A1BWY C15 O18  SING N N 23 
A1BWY C20 C21  SING Y N 24 
A1BWY C21 C22  DOUB Y N 25 
A1BWY C22 N23  SING Y N 26 
A1BWY C22 C24  SING Y N 27 
A1BWY N23 N27  SING Y N 28 
A1BWY C24 C25  DOUB Y N 29 
A1BWY C25 C26  SING Y N 30 
A1BWY C25 C28  SING N N 31 
A1BWY C26 N27  DOUB Y N 32 
A1BWY C28 N29  TRIP N N 33 
A1BWY C30 C31  SING N N 34 
A1BWY C31 C32  SING N N 35 
A1BWY C32 C33  SING N N 36 
A1BWY C32 C35  SING N N 37 
A1BWY C33 C34  SING N N 38 
A1BWY C35 C36  DOUB Y N 39 
A1BWY C35 C39  SING Y N 40 
A1BWY C36 N37  SING Y N 41 
A1BWY N37 N38  SING Y N 42 
A1BWY N37 C40  SING N N 43 
A1BWY N38 C39  DOUB Y N 44 
A1BWY C40 F41  SING N N 45 
A1BWY C40 F42  SING N N 46 
A1BWY C13 H131 SING N N 47 
A1BWY C13 H132 SING N N 48 
A1BWY C17 H172 SING N N 49 
A1BWY C17 H171 SING N N 50 
A1BWY C17 H173 SING N N 51 
A1BWY C20 H201 SING N N 52 
A1BWY C21 H211 SING N N 53 
A1BWY C24 H241 SING N N 54 
A1BWY C26 H261 SING N N 55 
A1BWY C02 H021 SING N N 56 
A1BWY C05 H051 SING N N 57 
A1BWY C12 H121 SING N N 58 
A1BWY C14 H141 SING N N 59 
A1BWY C16 H163 SING N N 60 
A1BWY C16 H161 SING N N 61 
A1BWY C16 H162 SING N N 62 
A1BWY C30 H302 SING N N 63 
A1BWY C30 H301 SING N N 64 
A1BWY C31 H311 SING N N 65 
A1BWY C31 H312 SING N N 66 
A1BWY C32 H321 SING N N 67 
A1BWY C33 H332 SING N N 68 
A1BWY C33 H331 SING N N 69 
A1BWY C34 H341 SING N N 70 
A1BWY C34 H342 SING N N 71 
A1BWY C36 H361 SING N N 72 
A1BWY C39 H391 SING N N 73 
A1BWY C40 H401 SING N N 74 
A1BWY N08 H081 SING N N 75 
A1BWY N10 H101 SING N N 76 
A1BWY O18 H181 SING N N 77 
# 
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 
A1BWY SMILES           ACDLabs              14.52   "FC(F)n1cc(cn1)C1CCC(Nc2cc(ncc2C(=O)NCC(F)C(C)(C)O)c2ccc3cc(C#N)cnn32)CC1"                                                                                                                                                                       
A1BWY InChI            InChI                1.06    "InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1" 
A1BWY InChIKey         InChI                1.06    QLDHSUUJTRPWLP-UDJSKEQPSA-N                                                                                                                                                                                                                      
A1BWY SMILES_CANONICAL CACTVS               3.385   "CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@@H]2CC[C@H](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N"                                                                                                                                                          
A1BWY SMILES           CACTVS               3.385   "CC(C)(O)[CH](F)CNC(=O)c1cnc(cc1N[CH]2CC[CH](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N"                                                                                                                                                              
A1BWY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O"                                                                                                                                                                  
A1BWY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)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 
A1BWY "SYSTEMATIC NAME" ACDLabs              14.52   "(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide" 
A1BWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[4-[1-[bis(fluoranyl)methyl]pyrazol-4-yl]cyclohexyl]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 
A1BWY "Create component" 2025-02-14 RCSB 
A1BWY "Initial release"  2025-05-28 RCSB 
# 
