data_A1AQQ
# 
_chem_comp.id                                    A1AQQ 
_chem_comp.name                                  "[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H56 F2 N5 O11 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-01 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        1016.053 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQQ 
_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        9BIG 
_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.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 
A1AQQ N1  N1  N 0 1 N N N N N N 4.315  -46.375 -29.706 -1.526  2.254  -0.562 N1  A1AQQ 1   
A1AQQ C2  C1  C 0 1 N N N N N N 3.509  -49.610 -28.614 -2.842  0.692  -3.145 C2  A1AQQ 2   
A1AQQ N3  N2  N 0 1 N N N N N N 15.549 -46.060 -40.248 13.453  0.109  -1.679 N3  A1AQQ 3   
A1AQQ C4  C2  C 0 1 N N N N N N 3.961  -50.690 -27.629 -1.368  1.013  -3.404 C4  A1AQQ 4   
A1AQQ C5  C3  C 0 1 N N N N N N 2.007  -49.767 -28.866 -3.174  -0.683 -3.729 C5  A1AQQ 5   
A1AQQ C6  C4  C 0 1 N N N N N N 3.400  -47.050 -28.976 -2.758  2.031  -1.060 C6  A1AQQ 6   
A1AQQ F1  F1  F 0 1 N N N N N N -1.295 -44.627 -19.642 -10.734 -5.729 -0.958 F1  A1AQQ 7   
A1AQQ C47 C5  C 0 1 N N N N N N -0.709 -45.802 -19.887 -11.308 -4.666 -0.254 C47 A1AQQ 8   
A1AQQ F   F2  F 0 1 N N N N N N -1.740 -46.520 -20.379 -12.579 -4.396 -0.771 F   A1AQQ 9   
A1AQQ P   P1  P 0 1 N N N N N N -0.081 -46.531 -18.310 -11.451 -5.111 1.508  P   A1AQQ 10  
A1AQQ O10 O1  O 0 1 N N N N N N 0.855  -47.698 -18.414 -12.200 -6.382 1.637  O10 A1AQQ 11  
A1AQQ O9  O2  O 0 1 N N N N N N -1.422 -46.840 -17.608 -9.981  -5.288 2.139  O9  A1AQQ 12  
A1AQQ O8  O3  O 0 1 N N N N N N 0.523  -45.283 -17.625 -12.235 -3.945 2.295  O8  A1AQQ 13  
A1AQQ C46 C6  C 0 1 Y N N N N N 0.476  -45.668 -20.870 -10.438 -3.443 -0.394 C46 A1AQQ 14  
A1AQQ C45 C7  C 0 1 Y N N N N N 0.679  -46.562 -21.919 -9.109  -3.588 -0.641 C45 A1AQQ 15  
A1AQQ C48 C8  C 0 1 Y N N N N N 1.330  -44.578 -20.742 -11.004 -2.180 -0.275 C48 A1AQQ 16  
A1AQQ C49 C9  C 0 1 Y N N N N N 2.346  -44.349 -21.654 -10.222 -1.057 -0.402 C49 A1AQQ 17  
A1AQQ C50 C10 C 0 1 Y N N N N N 2.508  -45.222 -22.727 -8.851  -1.181 -0.651 C50 A1AQQ 18  
A1AQQ C44 C11 C 0 1 Y N N N N N 1.681  -46.351 -22.872 -8.277  -2.451 -0.782 C44 A1AQQ 19  
A1AQQ C43 C12 C 0 1 Y N N N N N 2.044  -47.068 -24.078 -6.896  -2.397 -1.028 C43 A1AQQ 20  
A1AQQ S   S1  S 0 1 Y N N N N N 3.656  -45.051 -24.020 -7.609  0.050  -0.858 S   A1AQQ 21  
A1AQQ C42 C13 C 0 1 Y N N N N N 3.073  -46.511 -24.782 -6.370  -1.169 -1.095 C42 A1AQQ 22  
A1AQQ C   C14 C 0 1 N N N N N N 3.830  -46.934 -25.985 -4.950  -0.881 -1.343 C   A1AQQ 23  
A1AQQ O   O4  O 0 1 N N N N N N 4.902  -46.391 -26.256 -4.163  -1.794 -1.504 O   A1AQQ 24  
A1AQQ N   N3  N 0 1 N N N N N N 3.310  -47.919 -26.739 -4.520  0.396  -1.391 N   A1AQQ 25  
A1AQQ C1  C15 C 0 1 N N S N N N 3.856  -48.194 -28.061 -3.105  0.683  -1.638 C1  A1AQQ 26  
A1AQQ C3  C16 C 0 1 N N N N N N 4.244  -49.832 -29.936 -3.720  1.753  -3.811 C3  A1AQQ 27  
A1AQQ O7  O5  O 0 1 N N N N N N 2.216  -46.772 -29.023 -3.588  2.916  -1.043 O7  A1AQQ 28  
A1AQQ C30 C17 C 0 1 N N S N N N 3.854  -45.363 -30.666 -1.024  3.542  -0.061 C30 A1AQQ 29  
A1AQQ C31 C18 C 0 1 N N N N N N 2.877  -45.939 -31.698 -1.028  4.561  -1.171 C31 A1AQQ 30  
A1AQQ O6  O6  O 0 1 N N N N N N 3.075  -47.069 -32.107 -1.144  4.201  -2.323 O6  A1AQQ 31  
A1AQQ N4  N4  N 0 1 N N N N N N 1.805  -45.220 -32.109 -0.904  5.871  -0.883 N4  A1AQQ 32  
A1AQQ C41 C19 C 0 1 N N N N N N 1.668  -43.761 -32.090 -0.641  6.323  0.493  C41 A1AQQ 33  
A1AQQ C34 C20 C 0 1 N N R N N N 0.281  -43.478 -31.535 -1.659  7.414  0.846  C34 A1AQQ 34  
A1AQQ C35 C21 C 0 1 Y N N N N N 0.086  -42.027 -31.177 -1.298  8.028  2.174  C35 A1AQQ 35  
A1AQQ C40 C22 C 0 1 Y N N N N N 0.013  -41.056 -32.168 -0.380  9.060  2.231  C40 A1AQQ 36  
A1AQQ C39 C23 C 0 1 Y N N N N N -0.226 -39.730 -31.842 -0.049  9.624  3.449  C39 A1AQQ 37  
A1AQQ C38 C24 C 0 1 Y N N N N N -0.387 -39.359 -30.522 -0.636  9.156  4.610  C38 A1AQQ 38  
A1AQQ C37 C25 C 0 1 Y N N N N N -0.307 -40.313 -29.527 -1.555  8.125  4.552  C37 A1AQQ 39  
A1AQQ C36 C26 C 0 1 Y N N N N N -0.073 -41.639 -29.852 -1.889  7.564  3.334  C36 A1AQQ 40  
A1AQQ O5  O7  O 0 1 N N N N N N -0.728 -43.852 -32.494 -1.640  8.422  -0.168 O5  A1AQQ 41  
A1AQQ C33 C27 C 0 1 N N N N N N -0.357 -44.991 -33.303 -2.024  7.956  -1.464 C33 A1AQQ 42  
A1AQQ C32 C28 C 0 1 N N N N N N 0.617  -45.940 -32.603 -1.020  6.893  -1.936 C32 A1AQQ 43  
A1AQQ C29 C29 C 0 1 N N N N N N 5.143  -44.908 -31.358 0.419   3.309  0.437  C29 A1AQQ 44  
A1AQQ C8  C30 C 0 1 N N S N N N 6.288  -45.261 -30.423 0.450   1.782  0.709  C8  A1AQQ 45  
A1AQQ C7  C31 C 0 1 N N N N N N 5.782  -46.485 -29.664 -0.460  1.245  -0.424 C7  A1AQQ 46  
A1AQQ O1  O8  O 0 1 N N N N N N 7.437  -45.558 -31.233 1.778   1.267  0.588  O1  A1AQQ 47  
A1AQQ C9  C32 C 0 1 N N N N N N 8.677  -45.792 -30.557 2.042   0.138  1.422  C9  A1AQQ 48  
A1AQQ C10 C33 C 0 1 N N N N N N 9.451  -46.844 -31.316 3.484   -0.327 1.211  C10 A1AQQ 49  
A1AQQ C11 C34 C 0 1 N N N N N N 8.746  -48.206 -31.374 3.767   -1.536 2.104  C11 A1AQQ 50  
A1AQQ C12 C35 C 0 1 N N N N N N 9.320  -49.177 -32.389 5.209   -2.000 1.893  C12 A1AQQ 51  
A1AQQ C13 C36 C 0 1 N N N N N N 10.685 -49.740 -32.033 5.492   -3.210 2.786  C13 A1AQQ 52  
A1AQQ C14 C37 C 0 1 N N N N N N 11.774 -49.405 -32.946 6.880   -3.656 2.582  C14 A1AQQ 53  
A1AQQ C15 C38 C 0 1 N N N N N N 12.743 -49.201 -33.609 7.987   -4.013 2.420  C15 A1AQQ 54  
A1AQQ C16 C39 C 0 1 Y N N N N N 14.064 -49.132 -34.157 9.337   -4.447 2.222  C16 A1AQQ 55  
A1AQQ C28 C40 C 0 1 Y N N N N N 15.115 -49.772 -33.493 9.833   -5.543 2.932  C28 A1AQQ 56  
A1AQQ C27 C41 C 0 1 Y N N N N N 16.426 -49.600 -33.918 11.136  -5.960 2.739  C27 A1AQQ 57  
A1AQQ C26 C42 C 0 1 Y N N N N N 16.715 -48.833 -35.035 11.957  -5.301 1.846  C26 A1AQQ 58  
A1AQQ C25 C43 C 0 1 Y N N N N N 15.664 -48.251 -35.735 11.474  -4.203 1.129  C25 A1AQQ 59  
A1AQQ C17 C44 C 0 1 Y N N N N N 14.358 -48.365 -35.294 10.158  -3.784 1.319  C17 A1AQQ 60  
A1AQQ C24 C45 C 0 1 N N N N N N 15.656 -47.532 -37.033 12.099  -3.322 0.123  C24 A1AQQ 61  
A1AQQ O4  O9  O 0 1 N N N N N N 16.610 -47.194 -37.715 13.246  -3.419 -0.269 O4  A1AQQ 62  
A1AQQ N2  N5  N 0 1 N N N N N N 14.350 -47.233 -37.294 11.219  -2.398 -0.298 N2  A1AQQ 63  
A1AQQ C18 C46 C 0 1 N N N N N N 13.458 -47.550 -36.176 9.951   -2.596 0.414  C18 A1AQQ 64  
A1AQQ C19 C47 C 0 1 N N R N N N 13.868 -46.958 -38.646 11.486  -1.355 -1.293 C19 A1AQQ 65  
A1AQQ C23 C48 C 0 1 N N N N N N 14.598 -45.783 -39.280 12.613  -0.480 -0.815 C23 A1AQQ 66  
A1AQQ O2  O10 O 0 1 N N N N N N 14.289 -44.624 -39.015 12.766  -0.304 0.375  O2  A1AQQ 67  
A1AQQ C22 C49 C 0 1 N N N N N N 15.899 -47.297 -40.750 13.347  -0.045 -3.008 C22 A1AQQ 68  
A1AQQ O3  O11 O 0 1 N N N N N N 16.761 -47.395 -41.622 14.144  0.506  -3.736 O3  A1AQQ 69  
A1AQQ C21 C50 C 0 1 N N N N N N 15.188 -48.491 -40.183 12.258  -0.891 -3.612 C21 A1AQQ 70  
A1AQQ C20 C51 C 0 1 N N N N N N 13.818 -48.199 -39.573 11.875  -1.999 -2.625 C20 A1AQQ 71  
A1AQQ H33 H1  H 0 1 N N N N N N 16.038 -45.274 -40.626 14.161  0.672  -1.331 H33 A1AQQ 72  
A1AQQ H9  H2  H 0 1 N N N N N N 3.444  -50.550 -26.668 -0.746  0.219  -2.993 H9  A1AQQ 73  
A1AQQ H8  H3  H 0 1 N N N N N N 3.717  -51.682 -28.036 -1.197  1.092  -4.478 H8  A1AQQ 74  
A1AQQ H10 H4  H 0 1 N N N N N N 5.048  -50.614 -27.475 -1.114  1.959  -2.926 H10 A1AQQ 75  
A1AQQ H13 H5  H 0 1 N N N N N N 1.459  -49.611 -27.925 -4.223  -0.913 -3.544 H13 A1AQQ 76  
A1AQQ H11 H6  H 0 1 N N N N N N 1.680  -49.024 -29.608 -2.986  -0.677 -4.802 H11 A1AQQ 77  
A1AQQ H12 H7  H 0 1 N N N N N N 1.803  -50.779 -29.246 -2.548  -1.439 -3.255 H12 A1AQQ 78  
A1AQQ H53 H8  H 0 1 N N N N N N -1.439 -47.753 -17.345 -9.980  -5.526 3.076  H53 A1AQQ 79  
A1AQQ H52 H9  H 0 1 N N N N N N 1.421  -45.463 -17.372 -11.840 -3.068 2.194  H52 A1AQQ 80  
A1AQQ H51 H10 H 0 1 N N N N N N 0.050  -47.436 -21.998 -8.686  -4.577 -0.730 H51 A1AQQ 81  
A1AQQ H54 H11 H 0 1 N N N N N N 1.198  -43.897 -19.915 -12.062 -2.079 -0.084 H54 A1AQQ 82  
A1AQQ H55 H12 H 0 1 N N N N N N 3.006  -43.502 -21.535 -10.666 -0.077 -0.310 H55 A1AQQ 83  
A1AQQ H50 H13 H 0 1 N N N N N N 1.541  -47.970 -24.394 -6.298  -3.287 -1.155 H50 A1AQQ 84  
A1AQQ H4  H14 H 0 1 N N N N N N 2.547  -48.464 -26.391 -5.148  1.124  -1.263 H4  A1AQQ 85  
A1AQQ H   H15 H 0 1 N N N N N N 4.953  -48.138 -27.995 -2.491  -0.083 -1.166 H   A1AQQ 86  
A1AQQ H5  H16 H 0 1 N N N N N N 5.327  -49.723 -29.777 -3.484  2.733  -3.395 H5  A1AQQ 87  
A1AQQ H6  H17 H 0 1 N N N N N N 4.028  -50.844 -30.310 -3.533  1.759  -4.884 H6  A1AQQ 88  
A1AQQ H7  H18 H 0 1 N N N N N N 3.906  -49.089 -30.673 -4.770  1.524  -3.626 H7  A1AQQ 89  
A1AQQ H2  H19 H 0 1 N N N N N N 3.389  -44.513 -30.144 -1.649  3.888  0.763  H2  A1AQQ 90  
A1AQQ H48 H20 H 0 1 N N N N N N 2.437  -43.313 -31.444 -0.748  5.485  1.181  H48 A1AQQ 91  
A1AQQ H49 H21 H 0 1 N N N N N N 1.763  -43.355 -33.108 0.368   6.728  0.560  H49 A1AQQ 92  
A1AQQ H3  H22 H 0 1 N N N N N N 0.150  -44.078 -30.622 -2.656  6.976  0.906  H3  A1AQQ 93  
A1AQQ H47 H23 H 0 1 N N N N N N 0.144  -41.337 -33.203 0.079   9.426  1.324  H47 A1AQQ 94  
A1AQQ H46 H24 H 0 1 N N N N N N -0.286 -38.986 -32.622 0.669   10.430 3.494  H46 A1AQQ 95  
A1AQQ H45 H25 H 0 1 N N N N N N -0.575 -38.326 -30.269 -0.377  9.596  5.561  H45 A1AQQ 96  
A1AQQ H44 H26 H 0 1 N N N N N N -0.427 -40.025 -28.493 -2.013  7.759  5.459  H44 A1AQQ 97  
A1AQQ H43 H27 H 0 1 N N N N N N -0.013 -42.379 -29.068 -2.610  6.761  3.289  H43 A1AQQ 98  
A1AQQ H41 H28 H 0 1 N N N N N N 0.116  -44.624 -34.226 -3.022  7.519  -1.417 H41 A1AQQ 99  
A1AQQ H42 H29 H 0 1 N N N N N N -1.269 -45.551 -33.556 -2.025  8.792  -2.162 H42 A1AQQ 100 
A1AQQ H39 H30 H 0 1 N N N N N N 0.106  -46.414 -31.752 -0.050  7.357  -2.113 H39 A1AQQ 101 
A1AQQ H40 H31 H 0 1 N N N N N N 0.938  -46.714 -33.316 -1.379  6.431  -2.855 H40 A1AQQ 102 
A1AQQ H37 H32 H 0 1 N N N N N N 5.263  -45.431 -32.318 1.140   3.578  -0.334 H37 A1AQQ 103 
A1AQQ H38 H33 H 0 1 N N N N N N 5.117  -43.822 -31.532 0.605   3.868  1.353  H38 A1AQQ 104 
A1AQQ H1  H34 H 0 1 N N N N N N 6.485  -44.433 -29.726 0.031   1.551  1.689  H1  A1AQQ 105 
A1AQQ H15 H35 H 0 1 N N N N N N 6.115  -47.411 -30.156 -0.884  0.281  -0.140 H15 A1AQQ 106 
A1AQQ H14 H36 H 0 1 N N N N N N 6.142  -46.472 -28.625 0.101   1.155  -1.354 H14 A1AQQ 107 
A1AQQ H16 H37 H 0 1 N N N N N N 8.480  -46.144 -29.534 1.899   0.416  2.466  H16 A1AQQ 108 
A1AQQ H17 H38 H 0 1 N N N N N N 9.259  -44.860 -30.519 1.358   -0.672 1.165  H17 A1AQQ 109 
A1AQQ H18 H39 H 0 1 N N N N N N 10.427 -46.978 -30.826 3.627   -0.605 0.167  H18 A1AQQ 110 
A1AQQ H19 H40 H 0 1 N N N N N N 9.604  -46.488 -32.345 4.168   0.483  1.467  H19 A1AQQ 111 
A1AQQ H21 H41 H 0 1 N N N N N N 7.689  -48.034 -31.625 3.624   -1.258 3.148  H21 A1AQQ 112 
A1AQQ H20 H42 H 0 1 N N N N N N 8.816  -48.670 -30.379 3.083   -2.345 1.847  H20 A1AQQ 113 
A1AQQ H22 H43 H 0 1 N N N N N N 9.407  -48.653 -33.352 5.352   -2.279 0.848  H22 A1AQQ 114 
A1AQQ H23 H44 H 0 1 N N N N N N 8.619  -50.019 -32.491 5.893   -1.191 2.149  H23 A1AQQ 115 
A1AQQ H24 H45 H 0 1 N N N N N N 10.599 -50.836 -32.000 5.350   -2.931 3.830  H24 A1AQQ 116 
A1AQQ H25 H46 H 0 1 N N N N N N 10.955 -49.363 -31.035 4.809   -4.019 2.529  H25 A1AQQ 117 
A1AQQ H36 H47 H 0 1 N N N N N N 14.906 -50.405 -32.643 9.198   -6.065 3.633  H36 A1AQQ 118 
A1AQQ H35 H48 H 0 1 N N N N N N 17.230 -50.070 -33.371 11.515  -6.808 3.290  H35 A1AQQ 119 
A1AQQ H34 H49 H 0 1 N N N N N N 17.736 -48.690 -35.356 12.974  -5.634 1.702  H34 A1AQQ 120 
A1AQQ H27 H50 H 0 1 N N N N N N 13.114 -46.638 -35.666 9.154   -2.816 -0.296 H27 A1AQQ 121 
A1AQQ H26 H51 H 0 1 N N N N N N 12.587 -48.134 -36.510 9.703   -1.707 0.993  H26 A1AQQ 122 
A1AQQ H28 H52 H 0 1 N N N N N N 12.822 -46.633 -38.540 10.590  -0.751 -1.436 H28 A1AQQ 123 
A1AQQ H31 H53 H 0 1 N N N N N N 15.052 -49.223 -40.993 11.387  -0.270 -3.819 H31 A1AQQ 124 
A1AQQ H32 H54 H 0 1 N N N N N N 15.825 -48.926 -39.399 12.616  -1.338 -4.540 H32 A1AQQ 125 
A1AQQ H30 H55 H 0 1 N N N N N N 13.097 -48.013 -40.383 12.725  -2.663 -2.472 H30 A1AQQ 126 
A1AQQ H29 H56 H 0 1 N N N N N N 13.493 -49.071 -38.987 11.031  -2.565 -3.020 H29 A1AQQ 127 
# 
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 
A1AQQ O3  C22 DOUB N N 1   
A1AQQ C22 N3  SING N N 2   
A1AQQ C22 C21 SING N N 3   
A1AQQ N3  C23 SING N N 4   
A1AQQ C21 C20 SING N N 5   
A1AQQ C20 C19 SING N N 6   
A1AQQ C23 O2  DOUB N N 7   
A1AQQ C23 C19 SING N N 8   
A1AQQ C19 N2  SING N N 9   
A1AQQ O4  C24 DOUB N N 10  
A1AQQ N2  C24 SING N N 11  
A1AQQ N2  C18 SING N N 12  
A1AQQ C24 C25 SING N N 13  
A1AQQ C18 C17 SING N N 14  
A1AQQ C25 C17 DOUB Y N 15  
A1AQQ C25 C26 SING Y N 16  
A1AQQ C17 C16 SING Y N 17  
A1AQQ C26 C27 DOUB Y N 18  
A1AQQ C16 C15 SING N N 19  
A1AQQ C16 C28 DOUB Y N 20  
A1AQQ C27 C28 SING Y N 21  
A1AQQ C15 C14 TRIP N N 22  
A1AQQ C33 C32 SING N N 23  
A1AQQ C33 O5  SING N N 24  
A1AQQ C14 C13 SING N N 25  
A1AQQ C32 N4  SING N N 26  
A1AQQ O5  C34 SING N N 27  
A1AQQ C12 C13 SING N N 28  
A1AQQ C12 C11 SING N N 29  
A1AQQ C40 C39 DOUB Y N 30  
A1AQQ C40 C35 SING Y N 31  
A1AQQ N4  C41 SING N N 32  
A1AQQ N4  C31 SING N N 33  
A1AQQ O6  C31 DOUB N N 34  
A1AQQ C41 C34 SING N N 35  
A1AQQ C39 C38 SING Y N 36  
A1AQQ C31 C30 SING N N 37  
A1AQQ C34 C35 SING N N 38  
A1AQQ C11 C10 SING N N 39  
A1AQQ C29 C30 SING N N 40  
A1AQQ C29 C8  SING N N 41  
A1AQQ C10 C9  SING N N 42  
A1AQQ O1  C9  SING N N 43  
A1AQQ O1  C8  SING N N 44  
A1AQQ C35 C36 DOUB Y N 45  
A1AQQ C30 N1  SING N N 46  
A1AQQ C38 C37 DOUB Y N 47  
A1AQQ C8  C7  SING N N 48  
A1AQQ C3  C2  SING N N 49  
A1AQQ C36 C37 SING Y N 50  
A1AQQ N1  C7  SING N N 51  
A1AQQ N1  C6  SING N N 52  
A1AQQ O7  C6  DOUB N N 53  
A1AQQ C6  C1  SING N N 54  
A1AQQ C5  C2  SING N N 55  
A1AQQ C2  C1  SING N N 56  
A1AQQ C2  C4  SING N N 57  
A1AQQ C1  N   SING N N 58  
A1AQQ N   C   SING N N 59  
A1AQQ O   C   DOUB N N 60  
A1AQQ C   C42 SING N N 61  
A1AQQ C42 C43 DOUB Y N 62  
A1AQQ C42 S   SING Y N 63  
A1AQQ C43 C44 SING Y N 64  
A1AQQ S   C50 SING Y N 65  
A1AQQ C44 C50 DOUB Y N 66  
A1AQQ C44 C45 SING Y N 67  
A1AQQ C50 C49 SING Y N 68  
A1AQQ C45 C46 DOUB Y N 69  
A1AQQ C49 C48 DOUB Y N 70  
A1AQQ C46 C48 SING Y N 71  
A1AQQ C46 C47 SING N N 72  
A1AQQ F   C47 SING N N 73  
A1AQQ C47 F1  SING N N 74  
A1AQQ C47 P   SING N N 75  
A1AQQ O10 P   DOUB N N 76  
A1AQQ P   O8  SING N N 77  
A1AQQ P   O9  SING N N 78  
A1AQQ N3  H33 SING N N 79  
A1AQQ C4  H9  SING N N 80  
A1AQQ C4  H8  SING N N 81  
A1AQQ C4  H10 SING N N 82  
A1AQQ C5  H13 SING N N 83  
A1AQQ C5  H11 SING N N 84  
A1AQQ C5  H12 SING N N 85  
A1AQQ O9  H53 SING N N 86  
A1AQQ O8  H52 SING N N 87  
A1AQQ C45 H51 SING N N 88  
A1AQQ C48 H54 SING N N 89  
A1AQQ C49 H55 SING N N 90  
A1AQQ C43 H50 SING N N 91  
A1AQQ N   H4  SING N N 92  
A1AQQ C1  H   SING N N 93  
A1AQQ C3  H5  SING N N 94  
A1AQQ C3  H6  SING N N 95  
A1AQQ C3  H7  SING N N 96  
A1AQQ C30 H2  SING N N 97  
A1AQQ C41 H48 SING N N 98  
A1AQQ C41 H49 SING N N 99  
A1AQQ C34 H3  SING N N 100 
A1AQQ C40 H47 SING N N 101 
A1AQQ C39 H46 SING N N 102 
A1AQQ C38 H45 SING N N 103 
A1AQQ C37 H44 SING N N 104 
A1AQQ C36 H43 SING N N 105 
A1AQQ C33 H41 SING N N 106 
A1AQQ C33 H42 SING N N 107 
A1AQQ C32 H39 SING N N 108 
A1AQQ C32 H40 SING N N 109 
A1AQQ C29 H37 SING N N 110 
A1AQQ C29 H38 SING N N 111 
A1AQQ C8  H1  SING N N 112 
A1AQQ C7  H15 SING N N 113 
A1AQQ C7  H14 SING N N 114 
A1AQQ C9  H16 SING N N 115 
A1AQQ C9  H17 SING N N 116 
A1AQQ C10 H18 SING N N 117 
A1AQQ C10 H19 SING N N 118 
A1AQQ C11 H21 SING N N 119 
A1AQQ C11 H20 SING N N 120 
A1AQQ C12 H22 SING N N 121 
A1AQQ C12 H23 SING N N 122 
A1AQQ C13 H24 SING N N 123 
A1AQQ C13 H25 SING N N 124 
A1AQQ C28 H36 SING N N 125 
A1AQQ C27 H35 SING N N 126 
A1AQQ C26 H34 SING N N 127 
A1AQQ C18 H27 SING N N 128 
A1AQQ C18 H26 SING N N 129 
A1AQQ C19 H28 SING N N 130 
A1AQQ C21 H31 SING N N 131 
A1AQQ C21 H32 SING N N 132 
A1AQQ C20 H30 SING N N 133 
A1AQQ C20 H29 SING N N 134 
# 
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 
A1AQQ SMILES           ACDLabs              12.01 "O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C)C)C1=O"                                                                                                                                                                                                                                                                  
A1AQQ InChI            InChI                1.06  "InChI=1S/C51H56F2N5O11PS/c1-50(2,3)44(55-46(61)42-26-33-25-34(18-20-41(33)71-42)51(52,53)70(65,66)67)49(64)57-28-35(27-39(57)48(63)56-22-24-69-40(30-56)32-14-9-7-10-15-32)68-23-11-6-4-5-8-13-31-16-12-17-36-37(31)29-58(47(36)62)38-19-21-43(59)54-45(38)60/h7,9-10,12,14-18,20,25-26,35,38-40,44H,4-6,11,19,21-24,27-30H2,1-3H3,(H,55,61)(H,54,59,60)(H2,65,66,67)/t35-,38+,39-,40-,44+/m0/s1" 
A1AQQ InChIKey         InChI                1.06  BOMRVPKXCINUMI-ZEGZQYLTSA-N                                                                                                                                                                                                                                                                                                                                                                        
A1AQQ SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@H](NC(=O)c1sc2ccc(cc2c1)C(F)(F)[P](O)(O)=O)C(=O)N3C[C@H](C[C@H]3C(=O)N4CCO[C@@H](C4)c5ccccc5)OCCCCCC#Cc6cccc7C(=O)N(Cc67)[C@@H]8CCC(=O)NC8=O"                                                                                                                                                                                                                                          
A1AQQ SMILES           CACTVS               3.385 "CC(C)(C)[CH](NC(=O)c1sc2ccc(cc2c1)C(F)(F)[P](O)(O)=O)C(=O)N3C[CH](C[CH]3C(=O)N4CCO[CH](C4)c5ccccc5)OCCCCCC#Cc6cccc7C(=O)N(Cc67)[CH]8CCC(=O)NC8=O"                                                                                                                                                                                                                                                 
A1AQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)N2CCO[C@@H](C2)c3ccccc3)OCCCCCC#Cc4cccc5c4CN(C5=O)[C@@H]6CCC(=O)NC6=O)NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O"                                                                                                                                                                                                                                             
A1AQQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)N1CC(CC1C(=O)N2CCOC(C2)c3ccccc3)OCCCCCC#Cc4cccc5c4CN(C5=O)C6CCC(=O)NC6=O)NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)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 
A1AQQ "SYSTEMATIC NAME" ACDLabs              12.01 "[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid"                                         
A1AQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[2-[[(2~{S})-1-[(2~{S},4~{S})-4-[7-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-3~{H}-isoindol-4-yl]hept-6-ynoxy]-2-[(2~{R})-2-phenylmorpholin-4-yl]carbonyl-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-bis(fluoranyl)methyl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQQ "Create component" 2024-05-01 RCSB 
A1AQQ "Initial release"  2024-10-02 RCSB 
# 
