data_A1AAO
# 
_chem_comp.id                                    A1AAO 
_chem_comp.name                                  "N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-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                               "C41 H36 Cl F8 N7 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GS-CA1 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-18 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        958.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAO 
_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        8VC0 
_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 
A1AAO C8   C1  C  0 1 N N N N N N -60.919 117.884 107.579 -0.374 2.984  1.296  C8   A1AAO 1   
A1AAO N7   N1  N  0 1 Y N N N N N -59.372 116.154 107.759 -2.173 4.682  0.665  N7   A1AAO 2   
A1AAO C5   C2  C  0 1 Y N N N N N -58.949 115.038 107.070 -3.449 4.829  0.905  C5   A1AAO 3   
A1AAO C2   C3  C  0 1 Y N N N N N -59.712 114.995 105.918 -3.870 3.758  1.711  C2   A1AAO 4   
A1AAO C4   C4  C  0 1 N N R N N N -61.093 114.890 103.936 -4.680 1.921  3.105  C4   A1AAO 5   
A1AAO C1   C5  C  0 1 Y N N N N N -60.544 116.071 105.991 -2.803 2.970  1.942  C1   A1AAO 6   
A1AAO C12  C6  C  0 1 N N N N N N -61.052 113.344 103.979 -5.666 1.866  1.936  C12  A1AAO 7   
A1AAO C15  C7  C  0 1 N N N N N N -57.855 114.038 107.469 -4.319 5.953  0.404  C15  A1AAO 8   
A1AAO C25  C8  C  0 1 N N N N N N -60.572 119.026 106.847 -0.212 2.046  0.128  C25  A1AAO 9   
A1AAO C28  C9  C  0 1 N N S N N N -60.955 121.475 106.469 1.128  0.520  -1.220 C28  A1AAO 10  
A1AAO C29  C10 C  0 1 N N N N N N -62.169 121.909 105.630 1.486  1.322  -2.473 C29  A1AAO 11  
A1AAO C3   C11 C  0 1 N N S N N N -59.921 114.153 104.655 -5.103 3.213  2.391  C3   A1AAO 12  
A1AAO C30  C12 C  0 1 Y N N N N N -62.215 121.158 104.294 0.328  2.211  -2.848 C30  A1AAO 13  
A1AAO C31  C13 C  0 1 Y N N N N N -61.709 121.754 103.137 0.244  3.491  -2.333 C31  A1AAO 14  
A1AAO C32  C14 C  0 1 Y N N N N N -61.760 121.062 101.923 -0.819 4.308  -2.678 C32  A1AAO 15  
A1AAO C33  C15 C  0 1 Y N N N N N -62.319 119.782 101.864 -1.799 3.843  -3.538 C33  A1AAO 16  
A1AAO C34  C16 C  0 1 Y N N N N N -62.832 119.198 103.024 -1.714 2.561  -4.053 C34  A1AAO 17  
A1AAO C35  C17 C  0 1 Y N N N N N -62.776 119.881 104.241 -0.647 1.748  -3.712 C35  A1AAO 18  
A1AAO C43  C18 C  0 1 Y N N N N N -60.735 122.600 107.498 2.228  -0.466 -0.924 C43  A1AAO 19  
A1AAO C44  C19 C  0 1 Y N N N N N -61.505 123.681 109.485 4.357  -0.873 -0.126 C44  A1AAO 20  
A1AAO C45  C20 C  0 1 Y N N N N N -60.460 124.602 109.413 4.237  -2.242 -0.378 C45  A1AAO 21  
A1AAO C46  C21 C  0 1 Y N N N N N -59.541 124.517 108.366 3.067  -2.725 -0.928 C46  A1AAO 22  
A1AAO C47  C22 C  0 1 Y N N N N N -59.670 123.513 107.403 2.038  -1.818 -1.208 C47  A1AAO 23  
A1AAO C49  C23 C  0 1 N N N N N N -62.510 123.785 110.643 5.569  -0.361 0.438  C49  A1AAO 24  
A1AAO C50  C24 C  0 1 N N N N N N -63.292 123.868 111.545 6.563  0.059  0.900  C50  A1AAO 25  
A1AAO C53  C25 C  0 1 N N N N N N -64.297 123.977 112.703 7.810  0.585  1.480  C53  A1AAO 26  
A1AAO C54  C26 C  0 1 N N N N N N -64.332 125.442 113.179 7.690  2.100  1.658  C54  A1AAO 27  
A1AAO C55  C27 C  0 1 N N N N N N -63.847 123.071 113.864 8.055  -0.070 2.841  C55  A1AAO 28  
A1AAO C57  C28 C  0 1 N N N N N N -67.141 123.710 113.468 10.597 0.939  1.268  C57  A1AAO 29  
A1AAO C69  C29 C  0 1 Y N N N N N -58.626 123.484 106.268 0.763  -2.289 -1.798 C69  A1AAO 30  
A1AAO C70  C30 C  0 1 Y N N N N N -57.516 122.617 106.248 -0.170 -2.977 -1.005 C70  A1AAO 31  
A1AAO C71  C31 C  0 1 Y N N N N N -56.634 122.696 105.170 -1.375 -3.416 -1.581 C71  A1AAO 32  
A1AAO C72  C32 C  0 1 Y N N N N N -56.823 123.609 104.131 -1.633 -3.166 -2.934 C72  A1AAO 33  
A1AAO C73  C33 C  0 1 Y N N N N N -57.917 124.468 104.158 -0.706 -2.491 -3.697 C73  A1AAO 34  
A1AAO C74  C34 C  0 1 Y N N N N N -58.809 124.404 105.228 0.481  -2.047 -3.135 C74  A1AAO 35  
A1AAO C76  C35 C  0 1 Y N N N N N -55.658 121.741 105.412 -2.120 -4.087 -0.514 C76  A1AAO 36  
A1AAO C79  C36 C  0 1 N N N N N N -57.582 121.160 108.312 0.866  -3.103 1.286  C79  A1AAO 37  
A1AAO C80  C37 C  0 1 N N N N N N -56.779 121.767 109.476 0.522  -1.852 2.098  C80  A1AAO 38  
A1AAO C9   C38 C  0 1 N N N N N N -61.457 116.151 104.768 -3.179 1.789  2.805  C9   A1AAO 39  
A1AAO C90  C39 C  0 1 N N N N N N -51.805 121.008 105.322 -4.374 -4.037 1.842  C90  A1AAO 40  
A1AAO C91  C40 C  0 1 N N N N N N -51.898 122.455 105.885 -4.918 -4.392 3.227  C91  A1AAO 41  
A1AAO C92  C41 C  0 1 N N N N N N -51.468 121.277 106.817 -3.463 -3.947 3.068  C92  A1AAO 42  
A1AAO F10  F1  F  0 1 N N N N N N -61.147 117.262 104.057 -2.448 1.815  3.997  F10  A1AAO 43  
A1AAO F11  F2  F  0 1 N N N N N N -62.764 116.153 105.144 -2.931 0.596  2.117  F11  A1AAO 44  
A1AAO F21  F3  F  0 1 N N N N N N -56.924 113.983 106.482 -5.345 6.194  1.323  F21  A1AAO 45  
A1AAO F22  F4  F  0 1 N N N N N N -58.428 112.814 107.627 -3.546 7.109  0.255  F22  A1AAO 46  
A1AAO F39  F5  F  0 1 N N N N N N -61.267 121.637 100.799 -0.900 5.559  -2.174 F39  A1AAO 47  
A1AAO F41  F6  F  0 1 N N N N N N -63.372 117.953 102.984 -2.670 2.106  -4.892 F41  A1AAO 48  
A1AAO F81  F7  F  0 1 N N N N N N -55.485 121.364 109.372 1.476  -1.673 3.105  F81  A1AAO 49  
A1AAO F82  F8  F  0 1 N N N N N N -57.297 121.344 110.661 0.520  -0.735 1.255  F82  A1AAO 50  
A1AAO N23  N2  N  0 1 N N N N N N -61.244 120.255 107.156 0.970  1.432  -0.085 N23  A1AAO 51  
A1AAO N48  N3  N  0 1 Y N N N N N -61.630 122.703 108.534 3.359  -0.041 -0.404 N48  A1AAO 52  
A1AAO N6   N4  N  0 1 Y N N N N N -60.276 116.753 107.146 -1.738 3.517  1.308  N6   A1AAO 53  
A1AAO N77  N5  N  0 1 Y N N N N N -57.029 121.618 107.074 -0.195 -3.358 0.309  N77  A1AAO 54  
A1AAO N78  N6  N  0 1 Y N N N N N -55.993 121.138 106.594 -1.394 -4.029 0.571  N78  A1AAO 55  
A1AAO N83  N7  N  0 1 N N N N N N -54.537 121.447 104.573 -3.379 -4.680 -0.633 N83  A1AAO 56  
A1AAO O26  O1  O  0 1 N N N N N N -59.741 118.970 106.000 -1.144 1.842  -0.621 O26  A1AAO 57  
A1AAO O58  O2  O  0 1 N N N N N N -65.922 121.886 111.675 9.372  -1.196 0.322  O58  A1AAO 58  
A1AAO O59  O3  O  0 1 N N N N N N -66.382 124.400 110.819 9.013  0.933  -0.840 O59  A1AAO 59  
A1AAO O93  O4  O  0 1 N N N N N N -53.237 119.139 103.763 -3.081 -6.275 1.181  O93  A1AAO 60  
A1AAO O94  O5  O  0 1 N N N N N N -53.921 119.424 106.361 -5.316 -5.905 0.186  O94  A1AAO 61  
A1AAO S56  S1  S  0 1 N N N N N N -65.944 123.480 112.127 9.197  0.214  0.372  S56  A1AAO 62  
A1AAO S89  S2  S  0 1 N N N N N N -53.403 120.223 105.005 -4.083 -5.400 0.681  S89  A1AAO 63  
A1AAO CL75 CL1 CL 0 0 N N N N N N -55.679 123.686 102.774 -3.115 -3.715 -3.652 CL75 A1AAO 64  
A1AAO H1   H1  H  0 1 N N N N N N -60.659 118.052 108.635 -0.187 2.444  2.224  H1   A1AAO 65  
A1AAO H2   H2  H  0 1 N N N N N N -62.004 117.726 107.489 0.336  3.805  1.204  H2   A1AAO 66  
A1AAO H3   H3  H  0 1 N N N N N N -60.738 115.219 102.948 -5.025 1.680  4.110  H3   A1AAO 67  
A1AAO H4   H4  H  0 1 N N N N N N -61.777 112.793 104.596 -5.303 1.463  0.990  H4   A1AAO 68  
A1AAO H5   H5  H  0 1 N N N N N N -60.846 112.775 103.060 -6.709 1.653  2.168  H5   A1AAO 69  
A1AAO H6   H6  H  0 1 N N N N N N -57.403 114.380 108.412 -4.750 5.677  -0.558 H6   A1AAO 70  
A1AAO H7   H7  H  0 1 N N N N N N -60.069 121.377 105.825 0.194  -0.017 -1.388 H7   A1AAO 71  
A1AAO H8   H8  H  0 1 N N N N N N -62.101 122.989 105.433 2.364  1.936  -2.273 H8   A1AAO 72  
A1AAO H9   H9  H  0 1 N N N N N N -63.089 121.696 106.193 1.700  0.638  -3.294 H9   A1AAO 73  
A1AAO H10  H10 H  0 1 N N N N N N -59.019 114.159 104.026 -5.768 3.927  2.876  H10  A1AAO 74  
A1AAO H11  H11 H  0 1 N N N N N N -61.280 122.744 103.180 1.009  3.854  -1.662 H11  A1AAO 75  
A1AAO H12  H12 H  0 1 N N N N N N -62.354 119.248 100.926 -2.628 4.480  -3.806 H12  A1AAO 76  
A1AAO H13  H13 H  0 1 N N N N N N -63.165 119.423 105.138 -0.581 0.747  -4.113 H13  A1AAO 77  
A1AAO H14  H14 H  0 1 N N N N N N -60.363 125.375 110.161 5.052  -2.913 -0.150 H14  A1AAO 78  
A1AAO H15  H15 H  0 1 N N N N N N -58.730 125.227 108.300 2.946  -3.779 -1.133 H15  A1AAO 79  
A1AAO H16  H16 H  0 1 N N N N N N -65.047 125.541 114.009 6.857  2.323  2.324  H16  A1AAO 80  
A1AAO H17  H17 H  0 1 N N N N N N -63.330 125.740 113.520 8.613  2.490  2.087  H17  A1AAO 81  
A1AAO H18  H18 H  0 1 N N N N N N -64.644 126.090 112.347 7.515  2.566  0.688  H18  A1AAO 82  
A1AAO H19  H19 H  0 1 N N N N N N -64.567 123.150 114.692 8.141  -1.149 2.715  H19  A1AAO 83  
A1AAO H20  H20 H  0 1 N N N N N N -63.800 122.028 113.518 8.978  0.320  3.271  H20  A1AAO 84  
A1AAO H21  H21 H  0 1 N N N N N N -62.853 123.388 114.212 7.222  0.153  3.508  H21  A1AAO 85  
A1AAO H22  H22 H  0 1 N N N N N N -66.846 123.098 114.333 11.513 0.782  0.698  H22  A1AAO 86  
A1AAO H23  H23 H  0 1 N N N N N N -67.165 124.770 113.760 10.430 2.007  1.401  H23  A1AAO 87  
A1AAO H24  H24 H  0 1 N N N N N N -68.140 123.402 113.125 10.690 0.462  2.244  H24  A1AAO 88  
A1AAO H25  H25 H  0 1 N N N N N N -58.074 125.177 103.359 -0.909 -2.300 -4.740 H25  A1AAO 89  
A1AAO H26  H26 H  0 1 N N N N N N -59.655 125.075 105.255 1.198  -1.518 -3.747 H26  A1AAO 90  
A1AAO H27  H27 H  0 1 N N N N N N -58.633 121.476 108.385 1.811  -2.950 0.765  H27  A1AAO 91  
A1AAO H28  H28 H  0 1 N N N N N N -57.525 120.062 108.358 0.955  -3.957 1.957  H28  A1AAO 92  
A1AAO H29  H29 H  0 1 N N N N N N -56.846 122.862 109.398 -0.463 -1.970 2.547  H29  A1AAO 93  
A1AAO H30  H30 H  0 1 N N N N N N -51.002 120.744 104.618 -4.709 -3.101 1.395  H30  A1AAO 94  
A1AAO H31  H31 H  0 1 N N N N N N -51.161 123.213 105.580 -5.612 -3.691 3.691  H31  A1AAO 95  
A1AAO H32  H32 H  0 1 N N N N N N -52.880 122.932 106.018 -5.102 -5.445 3.441  H32  A1AAO 96  
A1AAO H33  H33 H  0 1 N N N N N N -52.147 120.924 107.607 -2.690 -4.707 3.178  H33  A1AAO 97  
A1AAO H34  H34 H  0 1 N N N N N N -50.428 121.205 107.169 -3.200 -2.952 3.427  H34  A1AAO 98  
A1AAO H35  H35 H  0 1 N N N N N N -61.938 120.259 107.876 1.715  1.594  0.514  H35  A1AAO 99  
A1AAO H36  H36 H  0 1 N N N N N N -54.018 122.297 104.484 -3.841 -4.671 -1.486 H36  A1AAO 100 
# 
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 
A1AAO F39  C32 SING N N 1   
A1AAO C33  C32 DOUB Y N 2   
A1AAO C33  C34 SING Y N 3   
A1AAO C32  C31 SING Y N 4   
A1AAO CL75 C72 SING N N 5   
A1AAO F41  C34 SING N N 6   
A1AAO C34  C35 DOUB Y N 7   
A1AAO C31  C30 DOUB Y N 8   
A1AAO O93  S89 DOUB N N 9   
A1AAO C4   C12 SING N N 10  
A1AAO C4   C3  SING N N 11  
A1AAO C4   C9  SING N N 12  
A1AAO C12  C3  SING N N 13  
A1AAO F10  C9  SING N N 14  
A1AAO C72  C73 DOUB Y N 15  
A1AAO C72  C71 SING Y N 16  
A1AAO C73  C74 SING Y N 17  
A1AAO C35  C30 SING Y N 18  
A1AAO C30  C29 SING N N 19  
A1AAO N83  S89 SING N N 20  
A1AAO N83  C76 SING N N 21  
A1AAO C3   C2  SING N N 22  
A1AAO C9   F11 SING N N 23  
A1AAO C9   C1  SING N N 24  
A1AAO S89  C90 SING N N 25  
A1AAO S89  O94 DOUB N N 26  
A1AAO C71  C76 SING Y N 27  
A1AAO C71  C70 DOUB Y N 28  
A1AAO C74  C69 DOUB Y N 29  
A1AAO C90  C91 SING N N 30  
A1AAO C90  C92 SING N N 31  
A1AAO C76  N78 DOUB Y N 32  
A1AAO C29  C28 SING N N 33  
A1AAO C91  C92 SING N N 34  
A1AAO C2   C1  DOUB Y N 35  
A1AAO C2   C5  SING Y N 36  
A1AAO C1   N6  SING Y N 37  
A1AAO O26  C25 DOUB N N 38  
A1AAO C70  C69 SING Y N 39  
A1AAO C70  N77 SING Y N 40  
A1AAO C69  C47 SING N N 41  
A1AAO C28  N23 SING N N 42  
A1AAO C28  C43 SING N N 43  
A1AAO F21  C15 SING N N 44  
A1AAO N78  N77 SING Y N 45  
A1AAO C25  N23 SING N N 46  
A1AAO C25  C8  SING N N 47  
A1AAO C5   C15 SING N N 48  
A1AAO C5   N7  DOUB Y N 49  
A1AAO N77  C79 SING N N 50  
A1AAO N6   C8  SING N N 51  
A1AAO N6   N7  SING Y N 52  
A1AAO C47  C43 DOUB Y N 53  
A1AAO C47  C46 SING Y N 54  
A1AAO C15  F22 SING N N 55  
A1AAO C43  N48 SING Y N 56  
A1AAO C79  C80 SING N N 57  
A1AAO C46  C45 DOUB Y N 58  
A1AAO N48  C44 DOUB Y N 59  
A1AAO F81  C80 SING N N 60  
A1AAO C45  C44 SING Y N 61  
A1AAO C80  F82 SING N N 62  
A1AAO C44  C49 SING N N 63  
A1AAO C49  C50 TRIP N N 64  
A1AAO O59  S56 DOUB N N 65  
A1AAO C50  C53 SING N N 66  
A1AAO O58  S56 DOUB N N 67  
A1AAO S56  C53 SING N N 68  
A1AAO S56  C57 SING N N 69  
A1AAO C53  C54 SING N N 70  
A1AAO C53  C55 SING N N 71  
A1AAO C8   H1  SING N N 72  
A1AAO C8   H2  SING N N 73  
A1AAO C4   H3  SING N N 74  
A1AAO C12  H4  SING N N 75  
A1AAO C12  H5  SING N N 76  
A1AAO C15  H6  SING N N 77  
A1AAO C28  H7  SING N N 78  
A1AAO C29  H8  SING N N 79  
A1AAO C29  H9  SING N N 80  
A1AAO C3   H10 SING N N 81  
A1AAO C31  H11 SING N N 82  
A1AAO C33  H12 SING N N 83  
A1AAO C35  H13 SING N N 84  
A1AAO C45  H14 SING N N 85  
A1AAO C46  H15 SING N N 86  
A1AAO C54  H16 SING N N 87  
A1AAO C54  H17 SING N N 88  
A1AAO C54  H18 SING N N 89  
A1AAO C55  H19 SING N N 90  
A1AAO C55  H20 SING N N 91  
A1AAO C55  H21 SING N N 92  
A1AAO C57  H22 SING N N 93  
A1AAO C57  H23 SING N N 94  
A1AAO C57  H24 SING N N 95  
A1AAO C73  H25 SING N N 96  
A1AAO C74  H26 SING N N 97  
A1AAO C79  H27 SING N N 98  
A1AAO C79  H28 SING N N 99  
A1AAO C80  H29 SING N N 100 
A1AAO C90  H30 SING N N 101 
A1AAO C91  H31 SING N N 102 
A1AAO C91  H32 SING N N 103 
A1AAO C92  H33 SING N N 104 
A1AAO C92  H34 SING N N 105 
A1AAO N23  H35 SING N N 106 
A1AAO N83  H36 SING N N 107 
# 
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 
A1AAO SMILES           ACDLabs              12.01 "O=S(=O)(Nc1nn(CC(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2c1C(F)(F)C1CC12)C(F)F)C1CC1"                                                                                                                                                                                                             
A1AAO InChI            InChI                1.06  "InChI=1S/C41H36ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-64(61,62)23-5-6-23)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t26-,27+,29-/m0/s1" 
A1AAO InChIKey         InChI                1.06  CPCUUUACFKQOHY-GKRYNVPLSA-N                                                                                                                                                                                                                                                                                                               
A1AAO SMILES_CANONICAL CACTVS               3.385 "CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[C@H]5C[C@H]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8)nn(CC(F)F)c67)[S](C)(=O)=O"                                                                                                                                                                                         
A1AAO SMILES           CACTVS               3.385 "CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[CH]5C[CH]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8)nn(CC(F)F)c67)[S](C)(=O)=O"                                                                                                                                                                                            
A1AAO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)(=O)C"                                                                                                                                                                                               
A1AAO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)(=O)C"                                                                                                                                                                                                           
# 
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 
A1AAO "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide"       
A1AAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-[3-[1-[2,2-bis(fluoranyl)ethyl]-4-chloranyl-3-(cyclopropylsulfonylamino)indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)pyridin-2-yl]-2-[3,5-bis(fluoranyl)phenyl]ethyl]-2-[(2~{S},4~{R})-9-[bis(fluoranyl)methyl]-5,5-bis(fluoranyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-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 
A1AAO "Create component" 2023-12-18 RCSB 
A1AAO "Initial release"  2025-03-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AAO 
_pdbx_chem_comp_synonyms.name         GS-CA1 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "Pharmaceutical Code Name" 
# 
