data_A1BUL
# 
_chem_comp.id                                    A1BUL 
_chem_comp.name                                  "N-[(1S)-1-{(3M)-3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl]-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-phenylethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H34 Cl F8 N7 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        932.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BUL 
_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        9N0V 
_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 
A1BUL C13  C1  C  0 1 N N N N N N 30.133 8.565  -2.774 -0.080  2.887  -0.794 C13  A1BUL 1  
A1BUL C20  C2  C  0 1 Y N N N N N 28.453 6.294  -6.328 -2.085  -1.068 1.189  C20  A1BUL 2  
A1BUL C21  C3  C  0 1 N N N N N N 27.518 4.983  -4.405 -1.430  0.625  2.878  C21  A1BUL 3  
A1BUL C22  C4  C  0 1 Y N N N N N 27.743 3.783  -3.426 -0.352  1.600  3.276  C22  A1BUL 4  
A1BUL C24  C5  C  0 1 Y N N N N N 28.848 1.722  -2.778 0.539   3.822  3.272  C24  A1BUL 5  
A1BUL C26  C6  C  0 1 Y N N N N N 27.175 2.701  -1.333 1.722   2.060  4.381  C26  A1BUL 6  
A1BUL C01  C7  C  0 1 Y N N N N N 30.460 6.965  0.379  3.260   4.122  -1.353 C01  A1BUL 7  
A1BUL C02  C8  C  0 1 Y N N N N N 30.001 6.973  -0.740 2.276   3.237  -1.600 C02  A1BUL 8  
A1BUL C05  C9  C  0 1 Y N N N N N 31.241 8.206  0.471  2.784   5.046  -0.408 C05  A1BUL 9  
A1BUL C06  C10 C  0 1 N N S N N N 30.103 5.802  1.235  4.489   3.805  -2.171 C06  A1BUL 10 
A1BUL C07  C11 C  0 1 N N R N N N 29.204 4.921  0.274  4.161   2.553  -2.996 C07  A1BUL 11 
A1BUL C08  C12 C  0 1 N N N N N N 29.179 5.842  -1.094 2.713   2.209  -2.614 C08  A1BUL 12 
A1BUL C09  C13 C  0 1 N N N N N N 32.029 8.669  1.701  3.556   6.210  0.157  C09  A1BUL 13 
A1BUL C14  C14 C  0 1 N N N N N N 29.195 7.671  -3.663 -0.040  1.819  0.268  C14  A1BUL 14 
A1BUL C19  C15 C  0 1 N N S N N N 28.806 5.497  -5.033 -1.084  0.008  1.521  C19  A1BUL 15 
A1BUL C23  C16 C  0 1 Y N N N N N 28.673 2.770  -3.689 -0.450  2.928  2.907  C23  A1BUL 16 
A1BUL C25  C17 C  0 1 Y N N N N N 28.097 1.687  -1.599 1.626   3.387  4.007  C25  A1BUL 17 
A1BUL C27  C18 C  0 1 Y N N N N N 26.996 3.743  -2.247 0.733   1.166  4.015  C27  A1BUL 18 
A1BUL C29  C19 C  0 1 Y N N N N N 26.976 7.683  -7.528 -4.211  -1.648 0.498  C29  A1BUL 19 
A1BUL C30  C20 C  0 1 Y N N N N N 27.842 7.694  -8.636 -3.916  -3.010 0.582  C30  A1BUL 20 
A1BUL C31  C21 C  0 1 Y N N N N N 29.064 6.982  -8.582 -2.658  -3.401 0.996  C31  A1BUL 21 
A1BUL C32  C22 C  0 1 Y N N N N N 29.375 6.289  -7.401 -1.718  -2.410 1.301  C32  A1BUL 22 
A1BUL C33  C23 C  0 1 Y N N N N N 30.668 5.439  -7.237 -0.352  -2.780 1.738  C33  A1BUL 23 
A1BUL C34  C24 C  0 1 Y N N N N N 31.914 5.889  -6.663 0.583   -3.256 0.805  C34  A1BUL 24 
A1BUL C35  C25 C  0 1 Y N N N N N 32.972 4.978  -6.562 1.875   -3.602 1.236  C35  A1BUL 25 
A1BUL C36  C26 C  0 1 Y N N N N N 32.825 3.636  -6.995 2.218   -3.471 2.587  C36  A1BUL 26 
A1BUL C37  C27 C  0 1 Y N N N N N 31.603 3.198  -7.538 1.288   -3.003 3.489  C37  A1BUL 27 
A1BUL C38  C28 C  0 1 Y N N N N N 30.531 4.105  -7.647 0.013   -2.654 3.072  C38  A1BUL 28 
A1BUL C40  C29 C  0 1 N N N N N N 25.634 8.476  -7.605 -5.513  -1.231 0.071  C40  A1BUL 29 
A1BUL C41  C30 C  0 1 N N N N N N 24.575 9.081  -7.716 -6.581  -0.890 -0.279 C41  A1BUL 30 
A1BUL C42  C31 C  0 1 N N N N N N 23.143 9.681  -7.955 -7.919  -0.462 -0.718 C42  A1BUL 31 
A1BUL C44  C32 C  0 1 N N N N N N 21.686 9.200  -7.625 -8.186  -0.992 -2.129 C44  A1BUL 32 
A1BUL C45  C33 C  0 1 N N N N N N 23.159 8.413  -8.876 -8.972  -1.016 0.243  C45  A1BUL 33 
A1BUL C48  C34 C  0 1 Y N N N N N 34.089 5.705  -5.968 2.598   -4.055 0.046  C48  A1BUL 34 
A1BUL C49  C35 C  0 1 N N N N N N 31.668 8.317  -6.044 -0.623  -3.257 -1.406 C49  A1BUL 35 
A1BUL C50  C36 C  0 1 N N N N N N 31.950 9.226  -7.256 -0.495  -1.892 -2.085 C50  A1BUL 36 
A1BUL C55  C37 C  0 1 N N N N N N 22.433 11.573 -5.649 -9.701  1.645  -1.287 C55  A1BUL 37 
A1BUL C60  C38 C  0 1 N N N N N N 36.325 4.763  -2.974 4.622   -3.469 -2.443 C60  A1BUL 38 
A1BUL C62  C39 C  0 1 N N N N N N 28.755 5.189  1.765  5.236   2.496  -1.909 C62  A1BUL 39 
A1BUL F10  F1  F  0 1 N N N N N N 33.321 8.936  1.339  3.350   7.339  -0.644 F10  A1BUL 40 
A1BUL F11  F2  F  0 1 N N N N N N 32.017 7.666  2.632  3.116   6.475  1.458  F11  A1BUL 41 
A1BUL F12  F3  F  0 1 N N N N N N 31.447 9.790  2.218  4.919   5.898  0.180  F12  A1BUL 42 
A1BUL F17  F4  F  0 1 N N N N N N 29.808 5.189  -2.114 1.892   2.271  -3.744 F17  A1BUL 43 
A1BUL F18  F5  F  0 1 N N N N N N 27.914 6.309  -1.325 2.658   0.929  -2.051 F18  A1BUL 44 
A1BUL F51  F6  F  0 1 N N N N N N 31.270 10.398 -7.061 0.670   -1.863 -2.858 F51  A1BUL 45 
A1BUL F52  F7  F  0 1 N N N N N N 33.293 9.474  -7.335 -1.606  -1.675 -2.908 F52  A1BUL 46 
A1BUL F53  F8  F  0 1 N N N N N N 31.533 8.624  -8.413 -0.434  -0.890 -1.111 F53  A1BUL 47 
A1BUL N03  N1  N  0 1 Y N N N N N 30.430 8.126  -1.381 1.209   3.581  -0.837 N03  A1BUL 48 
A1BUL N04  N2  N  0 1 Y N N N N N 31.143 8.772  -0.603 1.555   4.721  -0.103 N04  A1BUL 49 
A1BUL N16  N3  N  0 1 N N N N N N 29.640 6.337  -4.160 -1.123  1.046  0.488  N16  A1BUL 50 
A1BUL N28  N4  N  0 1 Y N N N N N 27.310 6.984  -6.423 -3.296  -0.733 0.801  N28  A1BUL 51 
A1BUL N46  N5  N  0 1 Y N N N N N 32.407 7.061  -6.153 0.539   -3.484 -0.544 N46  A1BUL 52 
A1BUL N47  N6  N  0 1 Y N N N N N 33.675 6.938  -5.753 1.780   -3.969 -0.969 N47  A1BUL 53 
A1BUL N57  N7  N  0 1 N N N N N N 35.412 5.149  -5.683 3.923   -4.498 0.004  N57  A1BUL 54 
A1BUL O15  O1  O  0 1 N N N N N N 28.124 8.080  -3.981 0.966   1.654  0.925  O15  A1BUL 55 
A1BUL O54  O2  O  0 1 N N N N N N 24.640 10.044 -5.659 -7.879  1.815  0.610  O54  A1BUL 56 
A1BUL O56  O3  O  0 1 N N N N N N 22.746 8.852  -5.352 -7.107  1.839  -1.717 O56  A1BUL 57 
A1BUL O59  O4  O  0 1 N N N N N N 37.782 5.981  -4.936 3.656   -5.908 -1.961 O59  A1BUL 58 
A1BUL O61  O5  O  0 1 N N N N N N 36.043 7.220  -4.169 5.910   -5.376 -1.092 O61  A1BUL 59 
A1BUL S43  S1  S  0 1 N N N N N N 23.250 9.994  -6.130 -8.002  1.350  -0.727 S43  A1BUL 60 
A1BUL S58  S2  S  0 1 N N N N N N 36.405 5.827  -4.458 4.590   -4.976 -1.434 S58  A1BUL 61 
A1BUL CL39 CL1 CL 0 0 N N N N N N 34.193 2.497  -6.847 3.812   -3.899 3.125  CL39 A1BUL 62 
A1BUL H132 H1  H  0 0 N N N N N N 29.666 9.559  -2.708 -0.278  2.428  -1.763 H132 A1BUL 63 
A1BUL H131 H2  H  0 0 N N N N N N 31.096 8.647  -3.300 -0.870  3.601  -0.562 H131 A1BUL 64 
A1BUL H212 H3  H  0 0 N N N N N N 27.049 5.806  -3.846 -1.502  -0.163 3.627  H212 A1BUL 65 
A1BUL H211 H4  H  0 0 N N N N N N 26.844 4.655  -5.210 -2.384  1.148  2.806  H211 A1BUL 66 
A1BUL H241 H5  H  0 0 N N N N N N 29.563 0.940  -2.986 0.465   4.859  2.980  H241 A1BUL 67 
A1BUL H261 H6  H  0 0 N N N N N N 26.599 2.680  -0.420 2.569   1.722  4.959  H261 A1BUL 68 
A1BUL H061 H7  H  0 0 N N N N N N 30.979 5.245  1.599  5.020   4.646  -2.618 H061 A1BUL 69 
A1BUL H071 H8  H  0 0 N N N N N N 29.597 3.908  0.101  4.439   2.468  -4.047 H071 A1BUL 70 
A1BUL H191 H9  H  0 0 N N N N N N 29.399 4.623  -5.340 -0.085  -0.425 1.563  H191 A1BUL 71 
A1BUL H231 H10 H  0 0 N N N N N N 29.257 2.797  -4.597 -1.299  3.267  2.332  H231 A1BUL 72 
A1BUL H251 H11 H  0 0 N N N N N N 28.230 0.878  -0.896 2.401   4.085  4.289  H251 A1BUL 73 
A1BUL H271 H12 H  0 0 N N N N N N 26.276 4.521  -2.040 0.807   0.129  4.308  H271 A1BUL 74 
A1BUL H301 H13 H  0 0 N N N N N N 27.575 8.244  -9.526 -4.662  -3.748 0.327  H301 A1BUL 75 
A1BUL H311 H14 H  0 0 N N N N N N 29.738 6.972  -9.426 -2.401  -4.448 1.070  H311 A1BUL 76 
A1BUL H371 H15 H  0 0 N N N N N N 31.488 2.176  -7.868 1.556   -2.904 4.531  H371 A1BUL 77 
A1BUL H381 H16 H  0 0 N N N N N N 29.589 3.768  -8.053 -0.705  -2.288 3.791  H381 A1BUL 78 
A1BUL H441 H17 H  0 0 N N N N N N 20.963 9.949  -7.980 -8.136  -2.080 -2.124 H441 A1BUL 79 
A1BUL H443 H18 H  0 0 N N N N N N 21.495 8.240  -8.126 -9.177  -0.675 -2.454 H443 A1BUL 80 
A1BUL H442 H19 H  0 0 N N N N N N 21.579 9.074  -6.537 -7.436  -0.597 -2.813 H442 A1BUL 81 
A1BUL H451 H20 H  0 0 N N N N N N 22.194 8.325  -9.397 -8.782  -0.639 1.247  H451 A1BUL 82 
A1BUL H452 H21 H  0 0 N N N N N N 23.968 8.507  -9.616 -9.963  -0.699 -0.083 H452 A1BUL 83 
A1BUL H453 H22 H  0 0 N N N N N N 23.327 7.516  -8.262 -8.923  -2.105 0.248  H453 A1BUL 84 
A1BUL H491 H23 H  0 0 N N N N N N 30.591 8.099  -6.000 -1.532  -3.279 -0.803 H491 A1BUL 85 
A1BUL H492 H24 H  0 0 N N N N N N 31.975 8.837  -5.124 -0.672  -4.038 -2.165 H492 A1BUL 86 
A1BUL H552 H25 H  0 0 N N N N N N 22.521 11.716 -4.562 -10.400 1.188  -0.586 H552 A1BUL 87 
A1BUL H551 H26 H  0 0 N N N N N N 22.920 12.411 -6.170 -9.887  2.718  -1.337 H551 A1BUL 88 
A1BUL H553 H27 H  0 0 N N N N N N 21.370 11.536 -5.929 -9.840  1.206  -2.275 H553 A1BUL 89 
A1BUL H603 H28 H  0 0 N N N N N N 36.959 5.189  -2.182 5.228   -2.712 -1.945 H603 A1BUL 90 
A1BUL H602 H29 H  0 0 N N N N N N 35.285 4.705  -2.620 5.052   -3.694 -3.419 H602 A1BUL 91 
A1BUL H601 H30 H  0 0 N N N N N N 36.683 3.754  -3.227 3.606   -3.095 -2.570 H601 A1BUL 92 
A1BUL H622 H31 H  0 0 N N N N N N 27.897 5.845  1.970  6.275   2.437  -2.232 H622 A1BUL 93 
A1BUL H621 H32 H  0 0 N N N N N N 28.775 4.371  2.500  4.997   1.956  -0.993 H621 A1BUL 94 
A1BUL H161 H33 H  0 0 N N N N N N 30.542 6.000  -3.889 -1.927  1.178  -0.037 H161 A1BUL 95 
A1BUL H571 H34 H  0 0 N N N N N N 35.271 4.190  -5.438 4.451   -4.525 0.816  H571 A1BUL 96 
# 
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 
A1BUL C01 C02  DOUB Y N 1   
A1BUL C02 N03  SING Y N 2   
A1BUL N03 N04  SING Y N 3   
A1BUL N04 C05  DOUB Y N 4   
A1BUL C05 C01  SING Y N 5   
A1BUL C01 C06  SING N N 6   
A1BUL C06 C07  SING N N 7   
A1BUL C07 C08  SING N N 8   
A1BUL C08 C02  SING N N 9   
A1BUL C05 C09  SING N N 10  
A1BUL C09 F10  SING N N 11  
A1BUL C09 F11  SING N N 12  
A1BUL C09 F12  SING N N 13  
A1BUL N03 C13  SING N N 14  
A1BUL C13 C14  SING N N 15  
A1BUL C14 O15  DOUB N N 16  
A1BUL C14 N16  SING N N 17  
A1BUL C08 F17  SING N N 18  
A1BUL C08 F18  SING N N 19  
A1BUL N16 C19  SING N N 20  
A1BUL C19 C20  SING N N 21  
A1BUL C19 C21  SING N N 22  
A1BUL C21 C22  SING N N 23  
A1BUL C22 C23  DOUB Y N 24  
A1BUL C23 C24  SING Y N 25  
A1BUL C24 C25  DOUB Y N 26  
A1BUL C25 C26  SING Y N 27  
A1BUL C26 C27  DOUB Y N 28  
A1BUL C27 C22  SING Y N 29  
A1BUL C20 N28  DOUB Y N 30  
A1BUL N28 C29  SING Y N 31  
A1BUL C29 C30  DOUB Y N 32  
A1BUL C30 C31  SING Y N 33  
A1BUL C31 C32  DOUB Y N 34  
A1BUL C32 C20  SING Y N 35  
A1BUL C32 C33  SING N N 36  
A1BUL C33 C34  DOUB Y N 37  
A1BUL C34 C35  SING Y N 38  
A1BUL C35 C36  DOUB Y N 39  
A1BUL C36 C37  SING Y N 40  
A1BUL C37 C38  DOUB Y N 41  
A1BUL C38 C33  SING Y N 42  
A1BUL C36 CL39 SING N N 43  
A1BUL C29 C40  SING N N 44  
A1BUL C40 C41  TRIP N N 45  
A1BUL C41 C42  SING N N 46  
A1BUL C42 S43  SING N N 47  
A1BUL C42 C44  SING N N 48  
A1BUL C42 C45  SING N N 49  
A1BUL C34 N46  SING Y N 50  
A1BUL N46 N47  SING Y N 51  
A1BUL N47 C48  DOUB Y N 52  
A1BUL C48 C35  SING Y N 53  
A1BUL N46 C49  SING N N 54  
A1BUL C49 C50  SING N N 55  
A1BUL C50 F51  SING N N 56  
A1BUL C50 F52  SING N N 57  
A1BUL C50 F53  SING N N 58  
A1BUL S43 O54  DOUB N N 59  
A1BUL S43 C55  SING N N 60  
A1BUL S43 O56  DOUB N N 61  
A1BUL C48 N57  SING N N 62  
A1BUL N57 S58  SING N N 63  
A1BUL S58 O59  DOUB N N 64  
A1BUL S58 C60  SING N N 65  
A1BUL S58 O61  DOUB N N 66  
A1BUL C07 C62  SING N N 67  
A1BUL C06 C62  SING N N 68  
A1BUL C13 H132 SING N N 69  
A1BUL C13 H131 SING N N 70  
A1BUL C21 H212 SING N N 71  
A1BUL C21 H211 SING N N 72  
A1BUL C24 H241 SING N N 73  
A1BUL C26 H261 SING N N 74  
A1BUL C06 H061 SING N N 75  
A1BUL C07 H071 SING N N 76  
A1BUL C19 H191 SING N N 77  
A1BUL C23 H231 SING N N 78  
A1BUL C25 H251 SING N N 79  
A1BUL C27 H271 SING N N 80  
A1BUL C30 H301 SING N N 81  
A1BUL C31 H311 SING N N 82  
A1BUL C37 H371 SING N N 83  
A1BUL C38 H381 SING N N 84  
A1BUL C44 H441 SING N N 85  
A1BUL C44 H443 SING N N 86  
A1BUL C44 H442 SING N N 87  
A1BUL C45 H451 SING N N 88  
A1BUL C45 H452 SING N N 89  
A1BUL C45 H453 SING N N 90  
A1BUL C49 H491 SING N N 91  
A1BUL C49 H492 SING N N 92  
A1BUL C55 H552 SING N N 93  
A1BUL C55 H551 SING N N 94  
A1BUL C55 H553 SING N N 95  
A1BUL C60 H603 SING N N 96  
A1BUL C60 H602 SING N N 97  
A1BUL C60 H601 SING N N 98  
A1BUL C62 H622 SING N N 99  
A1BUL C62 H621 SING N N 100 
A1BUL N16 H161 SING N N 101 
A1BUL N57 H571 SING N N 102 
# 
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 
A1BUL SMILES           ACDLabs              14.52   "CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc1ccccc1)NC(=O)Cn1nc(c2c1C(F)(F)C1CC12)C(F)(F)F"                                                                                                                                                                              
A1BUL InChI            InChI                1.06    "InChI=1S/C39H34ClF8N7O5S2/c1-36(2,61(3,57)58)15-14-21-10-11-22(23-12-13-26(40)30-32(23)55(19-37(41,42)43)52-35(30)53-62(4,59)60)31(49-21)27(16-20-8-6-5-7-9-20)50-28(56)18-54-34-29(33(51-54)39(46,47)48)24-17-25(24)38(34,44)45/h5-13,24-25,27H,16-19H2,1-4H3,(H,50,56)(H,52,53)/t24-,25+,27-/m0/s1" 
A1BUL InChIKey         InChI                1.06    VWUUKSNKCUTDKK-WEWMWRJBSA-N                                                                                                                                                                                                                                                                            
A1BUL SMILES_CANONICAL CACTVS               3.385   "CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2ccccc2)NC(=O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O"                                                                                                                                                          
A1BUL SMILES           CACTVS               3.385   "CC(C)(C#Cc1ccc(c(n1)[CH](Cc2ccccc2)NC(=O)Cn3nc(c4[CH]5C[CH]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O"                                                                                                                                                             
A1BUL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2ccccc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C"                                                                                                                                                                
A1BUL SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C#Cc1ccc(c(n1)C(Cc2ccccc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C"                                                                                                                                                                            
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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 
A1BUL "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1S)-1-{(3M)-3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl]-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-phenylethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide" 
A1BUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(2~{S},4~{R})-5,5-bis(fluoranyl)-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]-~{N}-[(1~{S})-1-[3-[4-chloranyl-3-(methylsulfonylamino)-1-[2,2,2-tris(fluoranyl)ethyl]indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)pyridin-2-yl]-2-phenyl-ethyl]ethanamide"  
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BUL "Create component" 2025-01-27 RCSB 
A1BUL "Initial release"  2025-06-18 RCSB 
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