data_A1ADQ
# 
_chem_comp.id                                    A1ADQ 
_chem_comp.name                                  "N-[(1S)-1-[(3P,7M)-3-{4-chloro-3-[(ethanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-7-(3-fluoro-4-formylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H32 Cl F9 N8 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-24 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        979.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADQ 
_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        8VRP 
_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 
A1ADQ N1  N1  N  0 1 Y N N N N N -63.358 -112.707 -20.502 2.447  4.593  -0.475 N1  A1ADQ 1  
A1ADQ N3  N2  N  0 1 N N N N N N -63.035 -113.841 -27.144 -0.093 -0.911 1.020  N3  A1ADQ 2  
A1ADQ C4  C1  C  0 1 N N N N N N -63.823 -114.302 -26.101 0.482  -0.446 -0.121 C4  A1ADQ 3  
A1ADQ C5  C2  C  0 1 N N N N N N -63.030 -116.337 -24.909 -1.061 -0.105 -2.032 C5  A1ADQ 4  
A1ADQ C6  C3  C  0 1 Y N N N N N -62.221 -116.904 -23.781 -1.900 0.914  -2.760 C6  A1ADQ 5  
A1ADQ C7  C4  C  0 1 Y N N N N N -62.755 -117.170 -22.512 -1.387 1.571  -3.862 C7  A1ADQ 6  
A1ADQ C8  C5  C  0 1 Y N N N N N -61.911 -117.608 -21.514 -2.157 2.508  -4.531 C8  A1ADQ 7  
A1ADQ C10 C6  C  0 1 Y N N N N N -60.068 -117.500 -22.943 -3.955 2.125  -2.993 C10 A1ADQ 8  
A1ADQ C13 C7  C  0 1 Y N N N N N -65.039 -113.559 -28.465 1.844  -2.320 1.316  C13 A1ADQ 9  
A1ADQ C15 C8  C  0 1 Y N N N N N -65.712 -113.180 -29.638 2.570  -3.276 2.027  C15 A1ADQ 10 
A1ADQ C17 C9  C  0 1 Y N N N N N -67.819 -113.601 -28.528 4.318  -3.152 0.385  C17 A1ADQ 11 
A1ADQ C20 C10 C  0 1 Y N N N N N -60.813 -114.854 -27.356 -1.426 0.659  2.276  C20 A1ADQ 12 
A1ADQ C21 C11 C  0 1 Y N N N N N -59.449 -114.837 -27.179 -2.661 1.153  2.674  C21 A1ADQ 13 
A1ADQ C22 C12 C  0 1 Y N N N N N -58.827 -113.691 -26.743 -3.818 0.577  2.230  C22 A1ADQ 14 
A1ADQ C24 C13 C  0 1 Y N N N N N -60.953 -112.616 -26.492 -2.516 -1.021 0.947  C24 A1ADQ 15 
A1ADQ C26 C14 C  0 1 Y N N N N N -62.523 -113.315 -19.631 3.451  4.563  0.431  C26 A1ADQ 16 
A1ADQ C28 C15 C  0 1 Y N N N N N -62.723 -111.176 -19.163 2.349  6.487  0.629  C28 A1ADQ 17 
A1ADQ C1  C16 C  0 1 N N N N N N -64.146 -113.283 -21.578 2.123  3.538  -1.438 C1  A1ADQ 18 
A1ADQ C2  C17 C  0 1 N N N N N N -63.335 -113.486 -22.837 1.139  2.579  -0.820 C2  A1ADQ 19 
A1ADQ O1  O1  O  0 1 N N N N N N -62.283 -112.892 -23.039 0.746  2.759  0.313  O1  A1ADQ 20 
A1ADQ N2  N3  N  0 1 N N N N N N -63.830 -114.395 -23.664 0.695  1.521  -1.527 N2  A1ADQ 21 
A1ADQ C3  C18 C  0 1 N N S N N N -63.116 -114.789 -24.861 -0.262 0.588  -0.927 C3  A1ADQ 22 
A1ADQ C9  C19 C  0 1 Y N N N N N -60.561 -117.774 -21.695 -3.441 2.785  -4.096 C9  A1ADQ 23 
A1ADQ C11 C20 C  0 1 Y N N N N N -60.845 -117.047 -23.982 -3.185 1.186  -2.328 C11 A1ADQ 24 
A1ADQ F1  F1  F  0 1 N N N N N N -62.409 -117.859 -20.282 -1.654 3.151  -5.607 F1  A1ADQ 25 
A1ADQ F2  F2  F  0 1 N N N N N N -58.727 -117.662 -23.169 -5.210 2.391  -2.570 F2  A1ADQ 26 
A1ADQ C12 C21 C  0 1 N N N N N N -63.586 -113.511 -28.396 0.534  -1.840 1.779  C12 A1ADQ 27 
A1ADQ C14 C22 C  0 1 Y N N N N N -65.742 -114.018 -27.348 2.366  -1.774 0.121  C14 A1ADQ 28 
A1ADQ N4  N4  N  0 1 N N N N N N -65.107 -114.406 -26.156 1.640  -0.847 -0.552 N4  A1ADQ 29 
A1ADQ C16 C23 C  0 1 Y N N N N N -67.080 -113.185 -29.648 3.789  -3.684 1.567  C16 A1ADQ 30 
A1ADQ C18 C24 C  0 1 Y N N N N N -67.142 -114.048 -27.402 3.612  -2.200 -0.339 C18 A1ADQ 31 
A1ADQ O2  O2  O  0 1 N N N N N N -62.861 -113.121 -29.284 0.033  -2.261 2.805  O2  A1ADQ 32 
A1ADQ C19 C25 C  0 1 Y N N N N N -61.594 -113.772 -26.980 -1.344 -0.421 1.417  C19 A1ADQ 33 
A1ADQ C23 C26 C  0 1 Y N N N N N -59.555 -112.576 -26.380 -3.763 -0.522 1.364  C23 A1ADQ 34 
A1ADQ CL1 CL1 CL 0 0 N N N N N N -57.132 -113.751 -26.380 -5.353 1.207  2.739  CL1 A1ADQ 35 
A1ADQ C25 C27 C  0 1 Y N N N N N -59.249 -111.292 -25.915 -4.777 -1.355 0.716  C25 A1ADQ 36 
A1ADQ N5  N5  N  0 1 Y N N N N N -60.337 -110.578 -25.699 -4.154 -2.255 0.003  N5  A1ADQ 37 
A1ADQ N6  N6  N  0 1 Y N N N N N -61.375 -111.379 -26.091 -2.771 -2.087 0.123  N6  A1ADQ 38 
A1ADQ C27 C28 C  0 1 Y N N N N N -62.061 -112.351 -18.795 3.413  5.721  1.126  C27 A1ADQ 39 
A1ADQ N7  N7  N  0 1 Y N N N N N -63.505 -111.391 -20.208 1.768  5.808  -0.325 N7  A1ADQ 40 
A1ADQ C29 C29 C  0 1 N N N N N N -62.694 -109.863 -18.493 1.940  7.852  1.118  C29 A1ADQ 41 
A1ADQ F3  F3  F  0 1 N N N N N N -63.841 -109.617 -17.885 0.764  8.246  0.470  F3  A1ADQ 42 
A1ADQ F4  F4  F  0 1 N N N N N N -62.377 -108.867 -19.278 1.719  7.807  2.498  F4  A1ADQ 43 
A1ADQ F5  F5  F  0 1 N N N N N N -61.810 -109.806 -17.530 2.957  8.772  0.838  F5  A1ADQ 44 
A1ADQ N8  N8  N  0 1 N N N N N N -57.975 -110.780 -25.734 -6.162 -1.214 0.839  N8  A1ADQ 45 
A1ADQ S1  S1  S  0 1 N N N N N N -57.732 -109.254 -25.207 -7.174 -2.247 0.034  S1  A1ADQ 46 
A1ADQ C30 C30 C  0 1 N N N N N N -55.989 -109.084 -25.195 -6.853 -3.869 0.780  C30 A1ADQ 47 
A1ADQ O3  O3  O  0 1 N N N N N N -58.259 -108.385 -26.237 -8.478 -1.793 0.369  O3  A1ADQ 48 
A1ADQ O4  O4  O  0 1 N N N N N N -58.319 -109.131 -23.909 -6.711 -2.216 -1.309 O4  A1ADQ 49 
A1ADQ C31 C31 C  0 1 N N N N N N -55.482 -107.856 -25.952 -7.739 -4.922 0.112  C31 A1ADQ 50 
A1ADQ C32 C32 C  0 1 N N N N N N -62.724 -110.936 -25.765 -1.755 -2.925 -0.518 C32 A1ADQ 51 
A1ADQ C33 C33 C  0 1 N N N N N N -63.299 -109.982 -26.753 -1.563 -4.207 0.296  C33 A1ADQ 52 
A1ADQ F6  F6  F  0 1 N N N N N N -63.478 -110.584 -27.926 -2.735 -4.969 0.248  F6  A1ADQ 53 
A1ADQ F7  F7  F  0 1 N N N N N N -62.461 -108.981 -26.991 -0.503 -4.946 -0.241 F7  A1ADQ 54 
A1ADQ F8  F8  F  0 1 N N N N N N -64.478 -109.489 -26.311 -1.276 -3.877 1.624  F8  A1ADQ 55 
A1ADQ C34 C34 C  0 1 N N N N N N -61.913 -114.654 -19.403 4.584  3.691  0.925  C34 A1ADQ 56 
A1ADQ C35 C35 C  0 1 N N N N N N -60.869 -114.330 -18.325 5.503  4.643  1.721  C35 A1ADQ 57 
A1ADQ C36 C36 C  0 1 N N N N N N -61.141 -112.919 -17.776 4.517  5.747  2.161  C36 A1ADQ 58 
A1ADQ C37 C37 C  0 1 Y N N N N N -69.315 -113.579 -28.560 5.643  -3.609 -0.098 C37 A1ADQ 59 
A1ADQ C38 C38 C  0 1 Y N N N N N -70.062 -114.064 -27.482 6.355  -4.565 0.625  C38 A1ADQ 60 
A1ADQ C39 C39 C  0 1 Y N N N N N -71.424 -114.026 -27.503 7.589  -4.990 0.175  C39 A1ADQ 61 
A1ADQ C40 C40 C  0 1 Y N N N N N -72.133 -113.438 -28.546 8.118  -4.458 -1.010 C40 A1ADQ 62 
A1ADQ C41 C41 C  0 1 Y N N N N N -71.397 -112.879 -29.595 7.394  -3.498 -1.728 C41 A1ADQ 63 
A1ADQ C42 C42 C  0 1 Y N N N N N -70.008 -112.926 -29.586 6.173  -3.086 -1.280 C42 A1ADQ 64 
A1ADQ F9  F9  F  0 1 N N N N N N -72.088 -114.594 -26.458 8.283  -5.916 0.872  F9  A1ADQ 65 
A1ADQ C43 C43 C  0 1 N N N N N N -73.603 -113.386 -28.582 9.431  -4.905 -1.495 C43 A1ADQ 66 
A1ADQ O5  O5  O  0 1 N N N N N N -74.281 -113.997 -29.380 9.888  -4.444 -2.520 O5  A1ADQ 67 
A1ADQ H5  H1  H  0 1 N N N N N N -64.049 -116.748 -24.854 -1.710 -0.862 -1.592 H5  A1ADQ 68 
A1ADQ H6  H2  H  0 1 N N N N N N -62.565 -116.635 -25.861 -0.375 -0.578 -2.734 H6  A1ADQ 69 
A1ADQ H7  H3  H  0 1 N N N N N N -63.809 -117.034 -22.320 -0.384 1.355  -4.201 H7  A1ADQ 70 
A1ADQ H10 H4  H  0 1 N N N N N N -65.158 -112.889 -30.518 2.170  -3.691 2.940  H10 A1ADQ 71 
A1ADQ H13 H5  H  0 1 N N N N N N -61.282 -115.723 -27.794 -0.521 1.127  2.636  H13 A1ADQ 72 
A1ADQ H14 H6  H  0 1 N N N N N N -58.867 -115.724 -27.382 -2.708 2.000  3.342  H14 A1ADQ 73 
A1ADQ H1  H7  H  0 1 N N N N N N -64.537 -114.257 -21.248 1.685  3.984  -2.331 H1  A1ADQ 74 
A1ADQ H2  H8  H  0 1 N N N N N N -64.985 -112.608 -21.803 3.033  3.002  -1.708 H2  A1ADQ 75 
A1ADQ H3  H9  H  0 1 N N N N N N -64.713 -114.817 -23.458 1.009  1.377  -2.434 H3  A1ADQ 76 
A1ADQ H4  H10 H  0 1 N N N N N N -62.095 -114.380 -24.842 -0.943 1.135  -0.275 H4  A1ADQ 77 
A1ADQ H8  H11 H  0 1 N N N N N N -59.918 -118.105 -20.892 -4.043 3.515  -4.617 H8  A1ADQ 78 
A1ADQ H9  H12 H  0 1 N N N N N N -60.401 -116.806 -24.936 -3.586 0.668  -1.469 H9  A1ADQ 79 
A1ADQ H11 H13 H  0 1 N N N N N N -67.603 -112.862 -30.536 4.350  -4.423 2.119  H11 A1ADQ 80 
A1ADQ H12 H14 H  0 1 N N N N N N -67.701 -114.423 -26.557 4.024  -1.792 -1.250 H12 A1ADQ 81 
A1ADQ H15 H15 H  0 1 N N N N N N -57.521 -111.381 -25.076 -6.530 -0.510 1.397  H15 A1ADQ 82 
A1ADQ H17 H16 H  0 1 N N N N N N -55.655 -109.009 -24.150 -5.805 -4.133 0.638  H17 A1ADQ 83 
A1ADQ H16 H17 H  0 1 N N N N N N -55.550 -109.981 -25.656 -7.077 -3.829 1.846  H16 A1ADQ 84 
A1ADQ H20 H18 H  0 1 N N N N N N -54.384 -107.819 -25.899 -8.787 -4.658 0.254  H20 A1ADQ 85 
A1ADQ H19 H19 H  0 1 N N N N N N -55.796 -107.919 -27.004 -7.516 -4.962 -0.954 H19 A1ADQ 86 
A1ADQ H18 H20 H  0 1 N N N N N N -55.901 -106.946 -25.498 -7.546 -5.897 0.560  H18 A1ADQ 87 
A1ADQ H21 H21 H  0 1 N N N N N N -63.377 -111.820 -25.716 -2.079 -3.181 -1.527 H21 A1ADQ 88 
A1ADQ H22 H22 H  0 1 N N N N N N -62.699 -110.444 -24.782 -0.812 -2.381 -0.566 H22 A1ADQ 89 
A1ADQ H23 H23 H  0 1 N N N N N N -62.656 -115.378 -19.039 4.201  2.903  1.574  H23 A1ADQ 90 
A1ADQ H24 H24 H  0 1 N N N N N N -61.440 -115.042 -20.317 5.124  3.259  0.083  H24 A1ADQ 91 
A1ADQ H25 H25 H  0 1 N N N N N N -60.941 -115.064 -17.509 5.932  4.137  2.586  H25 A1ADQ 92 
A1ADQ H26 H26 H  0 1 N N N N N N -59.861 -114.367 -18.764 6.287  5.051  1.083  H26 A1ADQ 93 
A1ADQ H27 H27 H  0 1 N N N N N N -61.621 -112.963 -16.787 5.013  6.718  2.162  H27 A1ADQ 94 
A1ADQ H28 H28 H  0 1 N N N N N N -60.213 -112.333 -17.708 4.116  5.525  3.149  H28 A1ADQ 95 
A1ADQ H29 H29 H  0 1 N N N N N N -69.553 -114.474 -26.622 5.943  -4.972 1.537  H29 A1ADQ 96 
A1ADQ H30 H30 H  0 1 N N N N N N -71.912 -112.407 -30.419 7.801  -3.087 -2.640 H30 A1ADQ 97 
A1ADQ H31 H31 H  0 1 N N N N N N -69.455 -112.451 -30.383 5.615  -2.349 -1.839 H31 A1ADQ 98 
A1ADQ H32 H32 H  0 1 N N N N N N -74.108 -112.767 -27.855 9.988  -5.645 -0.940 H32 A1ADQ 99 
# 
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 
A1ADQ N1  C1  SING N N 1   
A1ADQ C1  C2  SING N N 2   
A1ADQ C2  O1  DOUB N N 3   
A1ADQ C2  N2  SING N N 4   
A1ADQ N2  C3  SING N N 5   
A1ADQ C3  C4  SING N N 6   
A1ADQ C3  C5  SING N N 7   
A1ADQ C5  C6  SING N N 8   
A1ADQ C6  C7  DOUB Y N 9   
A1ADQ C7  C8  SING Y N 10  
A1ADQ C8  C9  DOUB Y N 11  
A1ADQ C9  C10 SING Y N 12  
A1ADQ C10 C11 DOUB Y N 13  
A1ADQ C6  C11 SING Y N 14  
A1ADQ C8  F1  SING N N 15  
A1ADQ C10 F2  SING N N 16  
A1ADQ C4  N3  SING N N 17  
A1ADQ N3  C12 SING N N 18  
A1ADQ C12 C13 SING N N 19  
A1ADQ C13 C14 DOUB Y N 20  
A1ADQ C14 N4  SING N N 21  
A1ADQ C4  N4  DOUB N N 22  
A1ADQ C13 C15 SING Y N 23  
A1ADQ C15 C16 DOUB Y N 24  
A1ADQ C16 C17 SING Y N 25  
A1ADQ C17 C18 DOUB Y N 26  
A1ADQ C14 C18 SING Y N 27  
A1ADQ C12 O2  DOUB N N 28  
A1ADQ N3  C19 SING N N 29  
A1ADQ C19 C20 DOUB Y N 30  
A1ADQ C20 C21 SING Y N 31  
A1ADQ C21 C22 DOUB Y N 32  
A1ADQ C22 C23 SING Y N 33  
A1ADQ C23 C24 DOUB Y N 34  
A1ADQ C19 C24 SING Y N 35  
A1ADQ C22 CL1 SING N N 36  
A1ADQ C23 C25 SING Y N 37  
A1ADQ C25 N5  DOUB Y N 38  
A1ADQ N5  N6  SING Y N 39  
A1ADQ C24 N6  SING Y N 40  
A1ADQ N1  C26 SING Y N 41  
A1ADQ C26 C27 DOUB Y N 42  
A1ADQ C27 C28 SING Y N 43  
A1ADQ C28 N7  DOUB Y N 44  
A1ADQ N1  N7  SING Y N 45  
A1ADQ C28 C29 SING N N 46  
A1ADQ C29 F3  SING N N 47  
A1ADQ C29 F4  SING N N 48  
A1ADQ C29 F5  SING N N 49  
A1ADQ C25 N8  SING N N 50  
A1ADQ N8  S1  SING N N 51  
A1ADQ S1  C30 SING N N 52  
A1ADQ S1  O3  DOUB N N 53  
A1ADQ S1  O4  DOUB N N 54  
A1ADQ C30 C31 SING N N 55  
A1ADQ N6  C32 SING N N 56  
A1ADQ C32 C33 SING N N 57  
A1ADQ C33 F6  SING N N 58  
A1ADQ C33 F7  SING N N 59  
A1ADQ C33 F8  SING N N 60  
A1ADQ C26 C34 SING N N 61  
A1ADQ C34 C35 SING N N 62  
A1ADQ C35 C36 SING N N 63  
A1ADQ C27 C36 SING N N 64  
A1ADQ C17 C37 SING N N 65  
A1ADQ C37 C38 DOUB Y N 66  
A1ADQ C38 C39 SING Y N 67  
A1ADQ C39 C40 DOUB Y N 68  
A1ADQ C40 C41 SING Y N 69  
A1ADQ C41 C42 DOUB Y N 70  
A1ADQ C37 C42 SING Y N 71  
A1ADQ C39 F9  SING N N 72  
A1ADQ C40 C43 SING N N 73  
A1ADQ C43 O5  DOUB N N 74  
A1ADQ C5  H5  SING N N 75  
A1ADQ C5  H6  SING N N 76  
A1ADQ C7  H7  SING N N 77  
A1ADQ C15 H10 SING N N 78  
A1ADQ C20 H13 SING N N 79  
A1ADQ C21 H14 SING N N 80  
A1ADQ C1  H1  SING N N 81  
A1ADQ C1  H2  SING N N 82  
A1ADQ N2  H3  SING N N 83  
A1ADQ C3  H4  SING N N 84  
A1ADQ C9  H8  SING N N 85  
A1ADQ C11 H9  SING N N 86  
A1ADQ C16 H11 SING N N 87  
A1ADQ C18 H12 SING N N 88  
A1ADQ N8  H15 SING N N 89  
A1ADQ C30 H17 SING N N 90  
A1ADQ C30 H16 SING N N 91  
A1ADQ C31 H20 SING N N 92  
A1ADQ C31 H19 SING N N 93  
A1ADQ C31 H18 SING N N 94  
A1ADQ C32 H21 SING N N 95  
A1ADQ C32 H22 SING N N 96  
A1ADQ C34 H23 SING N N 97  
A1ADQ C34 H24 SING N N 98  
A1ADQ C35 H25 SING N N 99  
A1ADQ C35 H26 SING N N 100 
A1ADQ C36 H27 SING N N 101 
A1ADQ C36 H28 SING N N 102 
A1ADQ C38 H29 SING N N 103 
A1ADQ C41 H30 SING N N 104 
A1ADQ C42 H31 SING N N 105 
A1ADQ C43 H32 SING N N 106 
# 
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 
A1ADQ SMILES           ACDLabs              12.01 "CCS(=O)(=O)Nc1nn(CC(F)(F)F)c2c1c(Cl)ccc2N1C(=O)c2ccc(cc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2CCCc21)C(F)(F)F)c1ccc(C=O)c(F)c1"                                                                                                                                                                               
A1ADQ InChI            InChI                1.06  "InChI=1S/C43H32ClF9N8O5S/c1-2-67(65,66)58-39-36-29(44)10-11-34(37(36)60(57-39)20-42(48,49)50)61-40(55-31-16-23(8-9-27(31)41(61)64)22-6-7-24(19-62)30(47)15-22)32(14-21-12-25(45)17-26(46)13-21)54-35(63)18-59-33-5-3-4-28(33)38(56-59)43(51,52)53/h6-13,15-17,19,32H,2-5,14,18,20H2,1H3,(H,54,63)(H,57,58)" 
A1ADQ InChIKey         InChI                1.06  AIQQZDCVPIRQSU-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                  
A1ADQ SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)Nc1nn(CC(F)(F)F)c2c(ccc(Cl)c12)N3C(=O)c4ccc(cc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7CCCc67)C(F)(F)F)c8ccc(C=O)c(F)c8"                                                                                                                                                                       
A1ADQ SMILES           CACTVS               3.385 "CC[S](=O)(=O)Nc1nn(CC(F)(F)F)c2c(ccc(Cl)c12)N3C(=O)c4ccc(cc4N=C3[CH](Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7CCCc67)C(F)(F)F)c8ccc(C=O)c(F)c8"                                                                                                                                                                        
A1ADQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)CC(F)(F)F)N3C(=O)c4ccc(cc4N=C3[C@H](Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)CCC7)c8ccc(c(c8)F)C=O)Cl"                                                                                                                                                                       
A1ADQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)CC(F)(F)F)N3C(=O)c4ccc(cc4N=C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)CCC7)c8ccc(c(c8)F)C=O)Cl"                                                                                                                                                                           
# 
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 
A1ADQ "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S)-1-[(3P,7M)-3-{4-chloro-3-[(ethanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-7-(3-fluoro-4-formylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide"                 
A1ADQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-[4-chloranyl-3-(ethylsulfonylamino)-1-[2,2,2-tris(fluoranyl)ethyl]indazol-7-yl]-7-(3-fluoranyl-4-methanoyl-phenyl)-4-oxidanylidene-quinazolin-2-yl]ethyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-1-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ADQ "Create component" 2024-01-24 RCSB 
A1ADQ "Initial release"  2025-07-23 RCSB 
# 
