data_A1EQX
# 
_chem_comp.id                                    A1EQX 
_chem_comp.name                                  "2-[3,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1H-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H53 N3 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-27 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        739.896 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQX 
_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        9V59 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EQX C22 C1  C 0 1 N N N N N N 12.048 2.445  5.469  -0.465 6.948  -0.972 C22 A1EQX 1   
A1EQX C11 C2  C 0 1 Y N N N N N 15.138 -4.554 13.450 -4.686 -2.801 0.458  C11 A1EQX 2   
A1EQX C10 C3  C 0 1 Y N N N N N 15.962 -3.477 12.887 -3.424 -2.277 0.283  C10 A1EQX 3   
A1EQX C12 C4  C 0 1 Y N N N N N 13.864 -4.885 12.837 -5.768 -1.957 0.697  C12 A1EQX 4   
A1EQX C17 C5  C 0 1 Y N N N N N 20.246 0.132  12.828 1.505  -2.772 -0.586 C17 A1EQX 5   
A1EQX C16 C6  C 0 1 Y N N N N N 18.795 0.711  13.188 1.324  -2.196 0.674  C16 A1EQX 6   
A1EQX C14 C7  C 0 1 Y N N N N N 17.737 -1.099 11.674 -0.714 -1.159 -0.090 C14 A1EQX 7   
A1EQX C13 C8  C 0 1 Y N N N N N 13.417 -4.140 11.680 -5.585 -0.582 0.763  C13 A1EQX 8   
A1EQX C15 C9  C 0 1 Y N N N N N 17.630 0.151  12.656 0.216  -1.391 0.922  C15 A1EQX 9   
A1EQX C18 C10 C 0 1 Y N N N N N 20.335 -0.960 11.973 0.591  -2.548 -1.592 C18 A1EQX 10  
A1EQX C19 C11 C 0 1 Y N N N N N 18.984 -1.621 11.328 -0.525 -1.744 -1.359 C19 A1EQX 11  
A1EQX C20 C12 C 0 1 N N S N N N 14.553 0.869  4.981  -2.589 6.231  0.740  C20 A1EQX 12  
A1EQX C01 C13 C 0 1 N N N N N N 14.649 0.484  7.559  -1.509 3.895  0.397  C01 A1EQX 13  
A1EQX C02 C14 C 0 1 N N N N N N 15.967 0.869  8.146  -0.370 3.222  0.160  C02 A1EQX 14  
A1EQX C03 C15 C 0 1 N N N N N N 16.512 0.173  9.327  -0.428 1.712  0.064  C03 A1EQX 15  
A1EQX C04 C16 C 0 1 N N N N N N 15.787 -0.897 9.940  -1.774 1.052  0.242  C04 A1EQX 16  
A1EQX C05 C17 C 0 1 N N N N N N 14.510 -1.283 9.378  -2.908 1.856  0.487  C05 A1EQX 17  
A1EQX C06 C18 C 0 1 N N N N N N 13.932 -0.616 8.210  -2.783 3.210  0.562  C06 A1EQX 18  
A1EQX C07 C19 C 0 1 N N N N N N 16.285 -1.627 11.105 -1.892 -0.307 0.166  C07 A1EQX 19  
A1EQX C08 C20 C 0 1 Y N N N N N 15.501 -2.725 11.719 -3.234 -0.897 0.348  C08 A1EQX 20  
A1EQX C09 C21 C 0 1 Y N N N N N 14.229 -3.063 11.124 -4.321 -0.043 0.590  C09 A1EQX 21  
A1EQX C21 C22 C 0 1 N N N N N N 14.701 2.243  4.192  -2.838 6.990  -0.575 C21 A1EQX 22  
A1EQX C23 C23 C 0 1 N N R N N N 12.546 1.079  6.091  -0.297 6.191  0.356  C23 A1EQX 23  
A1EQX C24 C24 C 0 1 N N S N N N 13.138 -6.696 14.636 -7.222 -3.720 0.043  C24 A1EQX 24  
A1EQX C25 C25 C 0 1 N N N N N N 14.253 -7.772 14.359 -6.738 -3.373 -1.375 C25 A1EQX 25  
A1EQX C26 C26 C 0 1 N N N N N N 12.882 -7.594 11.630 -7.632 -1.159 -1.072 C26 A1EQX 26  
A1EQX C27 C27 C 0 1 N N R N N N 12.007 -6.716 12.593 -8.087 -1.579 0.337  C27 A1EQX 27  
A1EQX C28 C28 C 0 1 N N N N N N 12.344 -0.108 5.073  -0.483 7.213  1.503  C28 A1EQX 28  
A1EQX C29 C29 C 0 1 N N N N N N 13.512 -0.076 4.239  -2.005 7.240  1.758  C29 A1EQX 29  
A1EQX C30 C30 C 0 1 N N N N N N 11.209 -7.659 13.616 -9.330 -2.485 0.175  C30 A1EQX 30  
A1EQX C31 C31 C 0 1 N N N N N N 11.752 -7.406 14.918 -8.757 -3.905 -0.020 C31 A1EQX 31  
A1EQX C32 C32 C 0 1 N N N N N N 19.116 -2.871 10.332 -1.504 -1.505 -2.437 C32 A1EQX 32  
A1EQX C33 C33 C 0 1 N N N N N N 18.504 1.983  14.142 2.312  -2.443 1.748  C33 A1EQX 33  
A1EQX C34 C34 C 0 1 N N N N N N 18.811 4.398  14.938 4.363  -3.467 2.573  C34 A1EQX 34  
A1EQX C35 C35 C 0 1 N N N N N N 20.043 5.447  15.302 5.474  -4.377 2.044  C35 A1EQX 35  
A1EQX C36 C36 C 0 1 N N N N N N 21.281 5.491  17.415 7.262  -4.465 0.450  C36 A1EQX 36  
A1EQX C37 C37 C 0 1 N N N N N N 21.779 6.978  17.062 7.961  -3.644 -0.635 C37 A1EQX 37  
A1EQX C38 C38 C 0 1 N N N N N N 19.722 7.484  18.355 9.274  -1.667 -0.974 C38 A1EQX 38  
A1EQX C39 C39 C 0 1 N N N N N N 19.276 8.238  19.749 9.903  -0.486 -0.232 C39 A1EQX 39  
A1EQX C40 C40 C 0 1 N N N N N N 18.835 9.722  19.379 10.636 0.411  -1.230 C40 A1EQX 40  
A1EQX C41 C41 C 0 1 N N N N N N 18.036 10.239 20.698 11.265 1.592  -0.488 C41 A1EQX 41  
A1EQX C42 C42 C 0 1 N N N N N N 17.171 11.532 20.255 11.999 2.490  -1.487 C42 A1EQX 42  
A1EQX C43 C43 C 0 1 N N N N N N 17.355 12.724 21.393 12.628 3.670  -0.744 C43 A1EQX 43  
A1EQX N01 N1  N 0 1 N N N N N N 12.950 -5.988 13.374 -7.042 -2.495 0.871  N01 A1EQX 44  
A1EQX N02 N2  N 0 1 N N N N N N 13.992 1.161  6.276  -1.469 5.289  0.488  N02 A1EQX 45  
A1EQX N03 N3  N 0 1 N N N N N N 19.297 3.269  13.965 3.385  -3.223 1.510  N03 A1EQX 46  
A1EQX O01 O1  O 0 1 N N N N N N 13.684 -2.378 9.940  -4.131 1.295  0.652  O01 A1EQX 47  
A1EQX O02 O2  O 0 1 N N N N N N 13.508 3.374  4.921  -1.661 7.730  -0.910 O02 A1EQX 48  
A1EQX O03 O3  O 0 1 N N N N N N 14.287 -8.234 12.590 -7.556 -2.324 -1.898 O03 A1EQX 49  
A1EQX O04 O4  O 0 1 N N N N N N 18.029 -3.393 9.788  -2.475 -0.804 -2.231 O04 A1EQX 50  
A1EQX O05 O5  O 0 1 N N N N N N 20.311 -3.362 10.046 -1.321 -2.065 -3.649 O05 A1EQX 51  
A1EQX O06 O6  O 0 1 N N N N N N 17.576 1.944  14.957 2.156  -1.942 2.844  O06 A1EQX 52  
A1EQX O07 O7  O 0 1 N N N N N N 21.021 4.765  16.131 6.196  -3.698 1.015  O07 A1EQX 53  
A1EQX O08 O8  O 0 1 N N N N N N 21.095 7.934  18.014 8.588  -2.505 -0.041 O08 A1EQX 54  
A1EQX H1  H1  H 0 1 N N N N N N 11.388 2.247  4.612  0.392  7.603  -1.130 H1  A1EQX 55  
A1EQX H2  H2  H 0 1 N N N N N N 11.500 3.023  6.228  -0.535 6.234  -1.793 H2  A1EQX 56  
A1EQX H4  H4  H 0 1 N N N N N N 15.479 -5.099 14.318 -4.838 -3.869 0.404  H4  A1EQX 57  
A1EQX H5  H5  H 0 1 N N N N N N 16.914 -3.238 13.337 -2.586 -2.931 0.098  H5  A1EQX 58  
A1EQX H6  H6  H 0 1 N N N N N N 21.137 0.582  13.242 2.369  -3.392 -0.774 H6  A1EQX 59  
A1EQX H7  H7  H 0 1 N N N N N N 12.470 -4.384 11.222 -6.428 0.067  0.948  H7  A1EQX 60  
A1EQX H8  H8  H 0 1 N N N N N N 16.664 0.563  12.909 0.077  -0.946 1.896  H8  A1EQX 61  
A1EQX H9  H9  H 0 1 N N N N N N 21.303 -1.375 11.733 0.737  -2.997 -2.564 H9  A1EQX 62  
A1EQX H10 H10 H 0 1 N N N N N N 15.530 0.369  5.054  -3.487 5.738  1.111  H10 A1EQX 63  
A1EQX H11 H11 H 0 1 N N N N N N 16.532 1.673  7.697  0.566  3.747  0.040  H11 A1EQX 64  
A1EQX H12 H12 H 0 1 N N N N N N 17.487 -0.238 9.028  -0.042 1.425  -0.915 H12 A1EQX 65  
A1EQX H13 H13 H 0 1 N N N N N N 12.974 -0.936 7.827  -3.667 3.801  0.751  H13 A1EQX 66  
A1EQX H14 H14 H 0 1 N N N N N N 15.721 2.640  4.306  -3.061 6.279  -1.370 H14 A1EQX 67  
A1EQX H15 H15 H 0 1 N N N N N N 14.482 2.095  3.124  -3.676 7.675  -0.448 H15 A1EQX 68  
A1EQX H16 H16 H 0 1 N N N N N N 12.018 0.872  7.033  0.655  5.665  0.417  H16 A1EQX 69  
A1EQX H17 H17 H 0 1 N N N N N N 13.421 -6.031 15.466 -6.713 -4.592 0.454  H17 A1EQX 70  
A1EQX H18 H18 H 0 1 N N N N N N 15.232 -7.358 14.642 -5.700 -3.042 -1.336 H18 A1EQX 71  
A1EQX H19 H19 H 0 1 N N N N N N 14.046 -8.669 14.962 -6.816 -4.253 -2.013 H19 A1EQX 72  
A1EQX H21 H21 H 0 1 N N N N N N 12.284 -8.430 11.238 -8.351 -0.457 -1.494 H21 A1EQX 73  
A1EQX H22 H22 H 0 1 N N N N N N 13.248 -6.981 10.793 -6.650 -0.688 -1.013 H22 A1EQX 74  
A1EQX H23 H23 H 0 1 N N N N N N 11.313 -6.075 12.030 -8.276 -0.723 0.984  H23 A1EQX 75  
A1EQX H24 H24 H 0 1 N N N N N N 12.274 -1.068 5.606  0.047  6.882  2.397  H24 A1EQX 76  
A1EQX H25 H25 H 0 1 N N N N N N 11.435 0.046  4.473  -0.132 8.198  1.195  H25 A1EQX 77  
A1EQX H26 H26 H 0 1 N N N N N N 13.263 0.332  3.248  -2.403 8.238  1.576  H26 A1EQX 78  
A1EQX H27 H27 H 0 1 N N N N N N 13.928 -1.088 4.125  -2.225 6.922  2.777  H27 A1EQX 79  
A1EQX H28 H28 H 0 1 N N N N N N 10.136 -7.415 13.599 -9.949 -2.445 1.071  H28 A1EQX 80  
A1EQX H29 H29 H 0 1 N N N N N N 11.349 -8.716 13.346 -9.907 -2.186 -0.700 H29 A1EQX 81  
A1EQX H30 H30 H 0 1 N N N N N N 11.902 -8.347 15.467 -9.052 -4.304 -0.990 H30 A1EQX 82  
A1EQX H31 H31 H 0 1 N N N N N N 11.087 -6.747 15.495 -9.093 -4.563 0.781  H31 A1EQX 83  
A1EQX H32 H32 H 0 1 N N N N N N 18.445 3.938  15.868 3.870  -3.949 3.417  H32 A1EQX 84  
A1EQX H33 H33 H 0 1 N N N N N N 17.993 4.957  14.459 4.793  -2.519 2.896  H33 A1EQX 85  
A1EQX H34 H34 H 0 1 N N N N N N 20.522 5.788  14.373 6.154  -4.631 2.858  H34 A1EQX 86  
A1EQX H35 H35 H 0 1 N N N N N N 19.640 6.314  15.846 5.035  -5.289 1.640  H35 A1EQX 87  
A1EQX H36 H36 H 0 1 N N N N N N 22.058 4.965  17.989 6.860  -5.379 0.013  H36 A1EQX 88  
A1EQX H37 H37 H 0 1 N N N N N N 20.356 5.540  18.009 7.979  -4.721 1.231  H37 A1EQX 89  
A1EQX H38 H38 H 0 1 N N N N N N 22.870 7.046  17.184 8.716  -4.259 -1.126 H38 A1EQX 90  
A1EQX H39 H39 H 0 1 N N N N N N 21.510 7.226  16.025 7.227  -3.313 -1.370 H39 A1EQX 91  
A1EQX H40 H40 H 0 1 N N N N N N 19.711 6.394  18.499 8.567  -1.295 -1.716 H40 A1EQX 92  
A1EQX H41 H41 H 0 1 N N N N N N 19.028 7.754  17.545 10.055 -2.241 -1.472 H41 A1EQX 93  
A1EQX H42 H42 H 0 1 N N N N N N 18.434 7.702  20.212 9.121  0.088  0.266  H42 A1EQX 94  
A1EQX H43 H43 H 0 1 N N N N N N 20.124 8.263  20.449 10.609 -0.858 0.510  H43 A1EQX 95  
A1EQX H44 H44 H 0 1 N N N N N N 19.714 10.353 19.183 11.418 -0.163 -1.728 H44 A1EQX 96  
A1EQX H45 H45 H 0 1 N N N N N N 18.177 9.726  18.498 9.930  0.783  -1.972 H45 A1EQX 97  
A1EQX H46 H46 H 0 1 N N N N N N 17.368 9.447  21.069 10.484 2.166  0.010  H46 A1EQX 98  
A1EQX H47 H47 H 0 1 N N N N N N 18.750 10.516 21.487 11.972 1.220  0.254  H47 A1EQX 99  
A1EQX H48 H48 H 0 1 N N N N N N 17.526 11.896 19.280 12.781 1.916  -1.985 H48 A1EQX 100 
A1EQX H49 H49 H 0 1 N N N N N N 16.109 11.256 20.179 11.293 2.862  -2.228 H49 A1EQX 101 
A1EQX H50 H50 H 0 1 N N N N N N 16.769 13.607 21.098 11.847 4.244  -0.246 H50 A1EQX 102 
A1EQX H51 H51 H 0 1 N N N N N N 17.001 12.358 22.368 13.335 3.299  -0.002 H51 A1EQX 103 
A1EQX H52 H52 H 0 1 N N N N N N 18.418 12.998 21.468 13.151 4.310  -1.456 H52 A1EQX 104 
A1EQX H53 H53 H 0 1 N N N N N N 20.041 3.381  13.306 3.510  -3.622 0.635  H53 A1EQX 105 
A1EQX H56 H56 H 0 1 N N N N N N 20.219 -4.085 9.437  -1.989 -1.880 -4.323 H56 A1EQX 106 
A1EQX H3  H3  H 0 1 N N N N N N 16.660 0.938  10.103 0.246  1.304  0.816  H3  A1EQX 107 
# 
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 
A1EQX C22 C23 SING N N 1   
A1EQX C11 C10 DOUB Y N 2   
A1EQX C11 C12 SING Y N 3   
A1EQX C10 C08 SING Y N 4   
A1EQX C12 C13 DOUB Y N 5   
A1EQX C12 N01 SING N N 6   
A1EQX C17 C16 DOUB Y N 7   
A1EQX C17 C18 SING Y N 8   
A1EQX C16 C15 SING Y N 9   
A1EQX C16 C33 SING N N 10  
A1EQX C14 C15 DOUB Y N 11  
A1EQX C14 C19 SING Y N 12  
A1EQX C14 C07 SING N N 13  
A1EQX C13 C09 SING Y N 14  
A1EQX C18 C19 DOUB Y N 15  
A1EQX C19 C32 SING N N 16  
A1EQX C20 C21 SING N N 17  
A1EQX C20 C29 SING N N 18  
A1EQX C20 N02 SING N N 19  
A1EQX C01 C02 DOUB N N 20  
A1EQX C01 C06 SING N N 21  
A1EQX C01 N02 SING N N 22  
A1EQX C02 C03 SING N N 23  
A1EQX C03 C04 SING N N 24  
A1EQX C04 C05 SING N N 25  
A1EQX C04 C07 DOUB N N 26  
A1EQX C05 C06 DOUB N N 27  
A1EQX C05 O01 SING N N 28  
A1EQX C07 C08 SING N N 29  
A1EQX C08 C09 DOUB Y N 30  
A1EQX C09 O01 SING N N 31  
A1EQX C23 C28 SING N N 32  
A1EQX C23 N02 SING N N 33  
A1EQX C24 C25 SING N N 34  
A1EQX C24 C31 SING N N 35  
A1EQX C24 N01 SING N N 36  
A1EQX C26 C27 SING N N 37  
A1EQX C27 C30 SING N N 38  
A1EQX C27 N01 SING N N 39  
A1EQX C28 C29 SING N N 40  
A1EQX C30 C31 SING N N 41  
A1EQX C32 O04 DOUB N N 42  
A1EQX C32 O05 SING N N 43  
A1EQX C33 N03 SING N N 44  
A1EQX C33 O06 DOUB N N 45  
A1EQX C34 C35 SING N N 46  
A1EQX C34 N03 SING N N 47  
A1EQX C35 O07 SING N N 48  
A1EQX C36 C37 SING N N 49  
A1EQX C36 O07 SING N N 50  
A1EQX C37 O08 SING N N 51  
A1EQX C38 C39 SING N N 52  
A1EQX C38 O08 SING N N 53  
A1EQX C39 C40 SING N N 54  
A1EQX C40 C41 SING N N 55  
A1EQX C41 C42 SING N N 56  
A1EQX C42 C43 SING N N 57  
A1EQX C21 O02 SING N N 58  
A1EQX C26 O03 SING N N 59  
A1EQX C22 H1  SING N N 60  
A1EQX C22 H2  SING N N 61  
A1EQX C11 H4  SING N N 62  
A1EQX C10 H5  SING N N 63  
A1EQX C17 H6  SING N N 64  
A1EQX C13 H7  SING N N 65  
A1EQX C15 H8  SING N N 66  
A1EQX C18 H9  SING N N 67  
A1EQX C20 H10 SING N N 68  
A1EQX C02 H11 SING N N 69  
A1EQX C03 H12 SING N N 70  
A1EQX C06 H13 SING N N 71  
A1EQX C21 H14 SING N N 72  
A1EQX C21 H15 SING N N 73  
A1EQX C23 H16 SING N N 74  
A1EQX C24 H17 SING N N 75  
A1EQX C25 H18 SING N N 76  
A1EQX C25 H19 SING N N 77  
A1EQX C26 H21 SING N N 78  
A1EQX C26 H22 SING N N 79  
A1EQX C27 H23 SING N N 80  
A1EQX C28 H24 SING N N 81  
A1EQX C28 H25 SING N N 82  
A1EQX C29 H26 SING N N 83  
A1EQX C29 H27 SING N N 84  
A1EQX C30 H28 SING N N 85  
A1EQX C30 H29 SING N N 86  
A1EQX C31 H30 SING N N 87  
A1EQX C31 H31 SING N N 88  
A1EQX C34 H32 SING N N 89  
A1EQX C34 H33 SING N N 90  
A1EQX C35 H34 SING N N 91  
A1EQX C35 H35 SING N N 92  
A1EQX C36 H36 SING N N 93  
A1EQX C36 H37 SING N N 94  
A1EQX C37 H38 SING N N 95  
A1EQX C37 H39 SING N N 96  
A1EQX C38 H40 SING N N 97  
A1EQX C38 H41 SING N N 98  
A1EQX C39 H42 SING N N 99  
A1EQX C39 H43 SING N N 100 
A1EQX C40 H44 SING N N 101 
A1EQX C40 H45 SING N N 102 
A1EQX C41 H46 SING N N 103 
A1EQX C41 H47 SING N N 104 
A1EQX C42 H48 SING N N 105 
A1EQX C42 H49 SING N N 106 
A1EQX C43 H50 SING N N 107 
A1EQX C43 H51 SING N N 108 
A1EQX C43 H52 SING N N 109 
A1EQX N03 H53 SING N N 110 
A1EQX O05 H56 SING N N 111 
A1EQX C22 O02 SING N N 112 
A1EQX C25 O03 SING N N 113 
A1EQX C03 H3  SING N N 114 
# 
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 
A1EQX InChI            InChI                1.06  "InChI=1S/C43H53N3O8/c1-2-3-4-5-17-50-19-20-51-18-16-44-42(47)28-6-13-35(43(48)49)38(21-28)41-36-14-11-29(45-31-7-8-32(45)25-52-24-31)22-39(36)54-40-23-30(12-15-37(40)41)46-33-9-10-34(46)27-53-26-33/h6,11-14,21-23,31-34H,2-5,7-10,15-20,24-27H2,1H3,(H,44,47)(H,48,49)/t31-,32+,33-,34+" 
A1EQX InChIKey         InChI                1.06  ZBLXNLHFZGTVKZ-WKKVWOBLSA-N                                                                                                                                                                                                                                                                  
A1EQX SMILES_CANONICAL CACTVS               3.385 "CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8"                                                                                                                                                                                  
A1EQX SMILES           CACTVS               3.385 "CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[CH]6CC[CH]5COC6)N7[CH]8CC[CH]7COC8"                                                                                                                                                                                        
A1EQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3CC=C(C=C3Oc4c2ccc(c4)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8)C(=O)O"                                                                                                                                                                                  
A1EQX SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3CC=C(C=C3Oc4c2ccc(c4)N5C6CCC5COC6)N7C8CCC7COC8)C(=O)O"                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EQX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[3,6-bis[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1~{H}-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic 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 
A1EQX "Create component" 2025-05-27 PDBC 
A1EQX "Initial release"  2025-06-11 RCSB 
A1EQX "Modify PCM"       2025-12-19 PDBC 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EQX 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C43 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
