data_61F
# 
_chem_comp.id                                    61F 
_chem_comp.name                                  "N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H36 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                     2021-07-30 
_chem_comp.pdbx_modified_date                    2022-07-29 
_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                        934.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     61F 
_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        7RMJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
61F C10  C1  C  0 1 Y N N 105.417 -63.728 -1.541 0.596  2.713  -0.049 C10  61F 1  
61F N12  N1  N  0 1 Y N N 107.833 -63.729 -0.648 -0.760 1.331  -1.707 N12  61F 2  
61F C13  C2  C  0 1 N N N 108.152 -62.309 -0.593 0.219  0.330  -2.138 C13  61F 3  
61F C22  C3  C  0 1 N N N 111.477 -67.947 -0.231 -5.132 0.326  -2.092 C22  61F 4  
61F C26  C4  C  0 1 Y N N 105.697 -66.495 -1.295 -1.784 4.154  0.191  C26  61F 5  
61F C28  C5  C  0 1 Y N N 104.498 -65.959 -1.766 -0.677 4.509  0.930  C28  61F 6  
61F C01  C6  C  0 1 N N N 102.411 -55.246 -1.143 8.633  -0.939 -1.390 C01  61F 7  
61F C02  C7  C  0 1 N N N 103.824 -55.340 -1.722 7.592  -1.698 -0.565 C02  61F 8  
61F C03  C8  C  0 1 N N N 103.817 -54.792 -3.141 8.137  -1.941 0.844  C03  61F 9  
61F C04  C9  C  0 1 N N N 104.218 -56.828 -1.756 6.357  -0.902 -0.483 C04  61F 10 
61F C05  C10 C  0 1 N N N 104.468 -57.999 -1.811 5.371  -0.268 -0.417 C05  61F 11 
61F C06  C11 C  0 1 Y N N 104.746 -59.515 -1.813 4.169  0.506  -0.337 C06  61F 12 
61F C07  C12 C  0 1 Y N N 105.311 -60.153 -2.910 4.104  1.747  -0.975 C07  61F 13 
61F C08  C13 C  0 1 Y N N 105.545 -61.530 -2.857 2.941  2.486  -0.892 C08  61F 14 
61F C09  C14 C  0 1 Y N N 105.194 -62.216 -1.696 1.865  1.958  -0.167 C09  61F 15 
61F C11  C15 C  0 1 Y N N 106.653 -64.275 -1.052 -0.525 2.330  -0.802 C11  61F 16 
61F C14  C16 C  0 1 N N N 109.541 -61.992 -1.152 0.866  0.782  -3.449 C14  61F 17 
61F C19  C17 C  0 1 Y N N 108.104 -65.872 -0.433 -2.686 2.419  -1.575 C19  61F 18 
61F C25  C18 C  0 1 Y N N 106.772 -65.650 -0.940 -1.722 3.058  -0.677 C25  61F 19 
61F C29  C19 C  0 1 Y N N 104.367 -64.571 -1.887 0.508  3.801  0.810  C29  61F 20 
61F C30  C20 C  0 1 Y N N 104.639 -61.504 -0.648 2.004  0.711  0.442  C30  61F 21 
61F C32  C21 C  0 1 N N S 104.247 -62.235 0.633  0.854  0.131  1.225  C32  61F 22 
61F C33  C22 C  0 1 N N N 102.750 -62.529 0.581  1.238  0.039  2.703  C33  61F 23 
61F C34  C23 C  0 1 Y N N 102.278 -63.413 1.732  1.485  1.423  3.246  C34  61F 24 
61F C35  C24 C  0 1 Y N N 101.984 -62.843 2.960  0.448  2.134  3.820  C35  61F 25 
61F C36  C25 C  0 1 Y N N 101.555 -63.638 4.007  0.674  3.406  4.319  C36  61F 26 
61F C38  C26 C  0 1 Y N N 101.416 -65.004 3.828  1.938  3.965  4.243  C38  61F 27 
61F C39  C27 C  0 1 Y N N 101.707 -65.572 2.599  2.975  3.251  3.668  C39  61F 28 
61F C41  C28 C  0 1 Y N N 102.139 -64.778 1.550  2.749  1.977  3.174  C41  61F 29 
61F C43  C29 C  0 1 N N N 105.521 -61.846 2.767  -0.692 -1.720 0.883  C43  61F 30 
61F C45  C30 C  0 1 N N N 105.839 -60.954 3.969  -0.982 -3.137 0.460  C45  61F 31 
61F C48  C31 C  0 1 Y N N 108.101 -62.407 6.366  -4.554 -3.679 0.332  C48  61F 32 
61F C49  C32 C  0 1 Y N N 106.911 -63.118 6.640  -4.269 -4.021 1.652  C49  61F 33 
61F C50  C33 C  0 1 Y N N 105.943 -62.644 5.767  -2.935 -3.862 1.849  C50  61F 34 
61F C51  C34 C  0 1 N N N 104.500 -63.200 5.780  -2.235 -4.131 3.157  C51  61F 35 
61F C52  C35 C  0 1 N N N 104.173 -63.971 7.043  -3.291 -4.189 4.268  C52  61F 36 
61F C53  C36 C  0 1 N N N 105.272 -64.925 7.453  -4.422 -5.132 3.849  C53  61F 37 
61F C54  C37 C  0 1 N N N 106.604 -64.227 7.677  -5.231 -4.490 2.715  C54  61F 38 
61F C55  C38 C  0 1 N N N 109.440 -62.583 7.077  -5.913 -3.708 -0.316 C55  61F 39 
61F C60  C39 C  0 1 N N N 105.021 -55.033 0.994  8.865  -4.086 -1.352 C60  61F 40 
61F F15  F1  F  0 1 N N N 109.656 -60.645 -1.353 1.798  -0.176 -3.863 F15  61F 41 
61F F16  F2  F  0 1 N N N 109.710 -62.643 -2.340 -0.122 0.926  -4.430 F16  61F 42 
61F F17  F3  F  0 1 N N N 110.492 -62.394 -0.260 1.511  2.007  -3.254 F17  61F 43 
61F F37  F4  F  0 1 N N N 101.270 -63.068 5.213  -0.340 4.102  4.879  F37  61F 44 
61F F40  F5  F  0 1 N N N 101.572 -66.916 2.421  4.209  3.795  3.592  F40  61F 45 
61F F56  F6  F  0 1 N N N 109.939 -63.822 6.798  -5.773 -3.980 -1.682 F56  61F 46 
61F F57  F7  F  0 1 N N N 110.310 -61.625 6.644  -6.693 -4.705 0.280  F57  61F 47 
61F F58  F8  F  0 1 N N N 109.260 -62.457 8.423  -6.536 -2.467 -0.150 F58  61F 48 
61F N18  N2  N  0 1 Y N N 108.690 -64.693 -0.279 -2.082 1.416  -2.155 N18  61F 49 
61F N20  N3  N  0 1 N N N 108.695 -67.173 -0.156 -4.012 2.811  -1.775 N20  61F 50 
61F N31  N4  N  0 1 Y N N 104.433 -60.204 -0.734 3.127  0.033  0.338  N31  61F 51 
61F N42  N5  N  0 1 N N N 104.554 -61.397 1.778  0.543  -1.207 0.716  N42  61F 52 
61F N46  N6  N  0 1 Y N N 106.514 -61.707 5.013  -2.397 -3.437 0.693  N46  61F 53 
61F N47  N7  N  0 1 Y N N 107.838 -61.540 5.362  -3.433 -3.322 -0.246 N47  61F 54 
61F O23  O1  O  0 1 N N N 110.448 -66.087 1.462  -4.206 1.911  -4.028 O23  61F 55 
61F O24  O2  O  0 1 N N N 109.885 -68.218 1.943  -6.216 2.660  -2.796 O24  61F 56 
61F O44  O3  O  0 1 N N N 106.059 -62.895 2.640  -1.570 -1.043 1.375  O44  61F 57 
61F O61  O4  O  0 1 N N N 106.299 -54.273 -1.281 6.366  -4.032 -0.513 O61  61F 58 
61F O62  O5  O  0 1 N N N 104.584 -52.941 -0.668 6.853  -3.049 -2.705 O62  61F 59 
61F S21  S1  S  0 1 N N N 110.103 -67.340 0.791  -4.972 1.974  -2.833 S21  61F 60 
61F S59  S2  S  0 1 N N N 104.962 -54.354 -0.690 7.235  -3.290 -1.358 S59  61F 61 
61F CL27 CL1 CL 0 0 N N N 105.880 -68.263 -1.136 -3.259 5.056  0.347  CL27 61F 62 
61F H1   H1  H  0 1 N N N 108.112 -61.980 0.456  0.988  0.221  -1.373 H1   61F 63 
61F H2   H2  H  0 1 N N N 107.403 -61.757 -1.180 -0.281 -0.626 -2.290 H2   61F 64 
61F H3   H3  H  0 1 N N N 112.379 -68.051 0.390  -5.591 0.413  -1.107 H3   61F 65 
61F H4   H4  H  0 1 N N N 111.212 -68.925 -0.658 -5.756 -0.301 -2.730 H4   61F 66 
61F H5   H5  H  0 1 N N N 111.672 -67.233 -1.044 -4.145 -0.126 -1.994 H5   61F 67 
61F H6   H6  H  0 1 N N N 103.679 -66.609 -2.035 -0.732 5.350  1.605  H6   61F 68 
61F H7   H7  H  0 1 N N N 102.408 -55.641 -0.116 8.245  -0.766 -2.394 H7   61F 69 
61F H8   H8  H  0 1 N N N 102.088 -54.194 -1.132 8.848  0.017  -0.914 H8   61F 70 
61F H9   H9  H  0 1 N N N 101.720 -55.835 -1.764 9.548  -1.529 -1.451 H9   61F 71 
61F H10  H10 H  0 1 N N N 103.536 -53.729 -3.123 8.352  -0.985 1.321  H10  61F 72 
61F H11  H11 H  0 1 N N N 104.820 -54.899 -3.580 7.395  -2.482 1.432  H11  61F 73 
61F H12  H12 H  0 1 N N N 103.090 -55.353 -3.747 9.052  -2.530 0.783  H12  61F 74 
61F H13  H13 H  0 1 N N N 105.567 -59.590 -3.796 4.953  2.125  -1.525 H13  61F 75 
61F H14  H14 H  0 1 N N N 105.987 -62.049 -3.695 2.862  3.449  -1.374 H14  61F 76 
61F H15  H15 H  0 1 N N N 103.442 -64.151 -2.253 1.368  4.091  1.396  H15  61F 77 
61F H16  H16 H  0 1 N N N 104.801 -63.183 0.694  -0.020 0.774  1.116  H16  61F 78 
61F H17  H17 H  0 1 N N N 102.203 -61.575 0.624  0.427  -0.431 3.260  H17  61F 79 
61F H18  H18 H  0 1 N N N 102.525 -63.038 -0.368 2.144  -0.559 2.806  H18  61F 80 
61F H19  H19 H  0 1 N N N 102.090 -61.777 3.100  -0.538 1.698  3.878  H19  61F 81 
61F H20  H20 H  0 1 N N N 101.081 -65.625 4.645  2.115  4.957  4.631  H20  61F 82 
61F H21  H21 H  0 1 N N N 102.367 -65.223 0.592  3.559  1.418  2.730  H21  61F 83 
61F H22  H22 H  0 1 N N N 106.490 -60.129 3.643  -0.757 -3.253 -0.601 H22  61F 84 
61F H23  H23 H  0 1 N N N 104.901 -60.544 4.371  -0.365 -3.824 1.039  H23  61F 85 
61F H24  H24 H  0 1 N N N 103.799 -62.357 5.693  -1.707 -5.083 3.102  H24  61F 86 
61F H25  H25 H  0 1 N N N 104.375 -63.871 4.918  -1.526 -3.329 3.365  H25  61F 87 
61F H26  H26 H  0 1 N N N 104.009 -63.253 7.860  -2.832 -4.556 5.186  H26  61F 88 
61F H27  H27 H  0 1 N N N 103.253 -64.549 6.873  -3.694 -3.191 4.438  H27  61F 89 
61F H28  H28 H  0 1 N N N 104.975 -65.423 8.388  -3.999 -6.076 3.505  H28  61F 90 
61F H29  H29 H  0 1 N N N 105.398 -65.677 6.661  -5.075 -5.317 4.702  H29  61F 91 
61F H30  H30 H  0 1 N N N 107.403 -64.981 7.626  -5.795 -3.641 3.101  H30  61F 92 
61F H31  H31 H  0 1 N N N 106.593 -63.772 8.678  -5.916 -5.225 2.292  H31  61F 93 
61F H32  H32 H  0 1 N N N 105.709 -54.433 1.608  9.215  -4.189 -0.326 H32  61F 94 
61F H33  H33 H  0 1 N N N 104.014 -55.004 1.436  8.790  -5.071 -1.811 H33  61F 95 
61F H34  H34 H  0 1 N N N 105.376 -56.074 0.957  9.569  -3.475 -1.917 H34  61F 96 
61F H35  H35 H  0 1 N N N 107.986 -67.712 0.299  -4.371 3.574  -1.294 H35  61F 97 
61F H36  H36 H  0 1 N N N 104.101 -60.512 1.887  1.225  -1.723 0.259  H36  61F 98 
# 
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 
61F C03 C02  SING N N 1   
61F C07 C08  DOUB Y N 2   
61F C07 C06  SING Y N 3   
61F C08 C09  SING Y N 4   
61F F16 C14  SING N N 5   
61F C29 C28  DOUB Y N 6   
61F C29 C10  SING Y N 7   
61F C06 C05  SING N N 8   
61F C06 N31  DOUB Y N 9   
61F C05 C04  TRIP N N 10  
61F C28 C26  SING Y N 11  
61F C04 C02  SING N N 12  
61F C02 C01  SING N N 13  
61F C02 S59  SING N N 14  
61F C09 C10  SING N N 15  
61F C09 C30  DOUB Y N 16  
61F C10 C11  DOUB Y N 17  
61F F15 C14  SING N N 18  
61F C26 CL27 SING N N 19  
61F C26 C25  DOUB Y N 20  
61F O61 S59  DOUB N N 21  
61F C14 C13  SING N N 22  
61F C14 F17  SING N N 23  
61F C11 C25  SING Y N 24  
61F C11 N12  SING Y N 25  
61F C25 C19  SING Y N 26  
61F N31 C30  SING Y N 27  
61F S59 O62  DOUB N N 28  
61F S59 C60  SING N N 29  
61F N12 C13  SING N N 30  
61F N12 N18  SING Y N 31  
61F C30 C32  SING N N 32  
61F C19 N18  DOUB Y N 33  
61F C19 N20  SING N N 34  
61F C22 S21  SING N N 35  
61F N20 S21  SING N N 36  
61F C33 C32  SING N N 37  
61F C33 C34  SING N N 38  
61F C32 N42  SING N N 39  
61F S21 O23  DOUB N N 40  
61F S21 O24  DOUB N N 41  
61F C41 C34  DOUB Y N 42  
61F C41 C39  SING Y N 43  
61F C34 C35  SING Y N 44  
61F N42 C43  SING N N 45  
61F F40 C39  SING N N 46  
61F C39 C38  DOUB Y N 47  
61F O44 C43  DOUB N N 48  
61F C43 C45  SING N N 49  
61F C35 C36  DOUB Y N 50  
61F C38 C36  SING Y N 51  
61F C45 N46  SING N N 52  
61F C36 F37  SING N N 53  
61F N46 N47  SING Y N 54  
61F N46 C50  SING Y N 55  
61F N47 C48  DOUB Y N 56  
61F C50 C51  SING N N 57  
61F C50 C49  DOUB Y N 58  
61F C51 C52  SING N N 59  
61F C48 C49  SING Y N 60  
61F C48 C55  SING N N 61  
61F C49 C54  SING N N 62  
61F F57 C55  SING N N 63  
61F F56 C55  SING N N 64  
61F C52 C53  SING N N 65  
61F C55 F58  SING N N 66  
61F C53 C54  SING N N 67  
61F C13 H1   SING N N 68  
61F C13 H2   SING N N 69  
61F C22 H3   SING N N 70  
61F C22 H4   SING N N 71  
61F C22 H5   SING N N 72  
61F C28 H6   SING N N 73  
61F C01 H7   SING N N 74  
61F C01 H8   SING N N 75  
61F C01 H9   SING N N 76  
61F C03 H10  SING N N 77  
61F C03 H11  SING N N 78  
61F C03 H12  SING N N 79  
61F C07 H13  SING N N 80  
61F C08 H14  SING N N 81  
61F C29 H15  SING N N 82  
61F C32 H16  SING N N 83  
61F C33 H17  SING N N 84  
61F C33 H18  SING N N 85  
61F C35 H19  SING N N 86  
61F C38 H20  SING N N 87  
61F C41 H21  SING N N 88  
61F C45 H22  SING N N 89  
61F C45 H23  SING N N 90  
61F C51 H24  SING N N 91  
61F C51 H25  SING N N 92  
61F C52 H26  SING N N 93  
61F C52 H27  SING N N 94  
61F C53 H28  SING N N 95  
61F C53 H29  SING N N 96  
61F C54 H30  SING N N 97  
61F C54 H31  SING N N 98  
61F C60 H32  SING N N 99  
61F C60 H33  SING N N 100 
61F C60 H34  SING N N 101 
61F N20 H35  SING N N 102 
61F N42 H36  SING N N 103 
# 
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 
61F SMILES           ACDLabs              12.01 "CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2CCCCc21)C(F)(F)F"                                                                                                                                                                               
61F InChI            InChI                1.03  "InChI=1S/C39H36ClF8N7O5S2/c1-37(2,61(3,57)58)14-13-24-9-10-25(26-11-12-28(40)32-34(26)55(20-38(43,44)45)52-36(32)53-62(4,59)60)33(49-24)29(17-21-15-22(41)18-23(42)16-21)50-31(56)19-54-30-8-6-5-7-27(30)35(51-54)39(46,47)48/h9-12,15-16,18,29H,5-8,17,19-20H2,1-4H3,(H,50,56)(H,52,53)/t29-/m0/s1" 
61F InChIKey         InChI                1.03  FXHBLOHBFKIEOL-LJAQVGFWSA-N                                                                                                                                                                                                                                                                           
61F SMILES_CANONICAL CACTVS               3.385 "CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4CCCCc34)C(F)(F)F)c5ccc(Cl)c6c(N[S](C)(=O)=O)nn(CC(F)(F)F)c56)[S](C)(=O)=O"                                                                                                                                                                   
61F SMILES           CACTVS               3.385 "CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(c4CCCCc34)C(F)(F)F)c5ccc(Cl)c6c(N[S](C)(=O)=O)nn(CC(F)(F)F)c56)[S](C)(=O)=O"                                                                                                                                                                    
61F 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)F)CCCC4)c5ccc(c6c5n(nc6NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C"                                                                                                                                                                       
61F 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)F)CCCC4)c5ccc(c6c5n(nc6NS(=O)(=O)C)CC(F)(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 
61F "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide"       
61F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-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]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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 
61F "Create component" 2021-07-30 RCSB 
61F "Initial release"  2022-08-03 RCSB 
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