data_A1EMI
# 
_chem_comp.id                                    A1EMI 
_chem_comp.name                                  "~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C64 H68 N10 O19 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-28 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        1409.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMI 
_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        9J71 
_chem_comp.pdbx_subcomponent_list                "A1EMH GFD GFD" 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EMI C34  C24 C 0 1 N N N N N N 26.309 3.999  12.318 4.549   0.778  -1.696 C34  A1EMH 1   
A1EMI C35  C25 C 0 1 N N N N N N 25.040 3.364  12.867 3.485   0.074  -2.498 C35  A1EMH 2   
A1EMI C37  C26 C 0 1 N N N N N N 24.876 1.876  12.522 3.129   0.917  -3.724 C37  A1EMH 3   
A1EMI C39  C27 C 0 1 N N N N N N 26.534 0.360  13.455 1.713   0.956  -5.658 C39  A1EMH 4   
A1EMI C40  C28 C 0 1 N N N N N N 27.065 0.287  14.872 0.637   0.152  -6.390 C40  A1EMH 5   
A1EMI C42  C29 C 0 1 N N N N N N 28.066 2.366  15.445 -1.606  -0.665 -6.167 C42  A1EMH 6   
A1EMI C43  C30 C 0 1 N N N N N N 29.377 3.172  15.124 -2.799  -0.688 -5.210 C43  A1EMH 7   
A1EMI C45  C31 C 0 1 N N N N N N 30.811 1.944  16.606 -4.421  0.729  -4.159 C45  A1EMH 8   
A1EMI C46  C32 C 0 1 N N N N N N 29.917 1.012  17.487 -4.870  2.188  -4.052 C46  A1EMH 9   
A1EMI C47  C33 C 0 1 N N N N N N 29.203 1.725  18.671 -6.053  2.283  -3.123 C47  A1EMH 10  
A1EMI O36  O6  O 0 1 N N N N N N 26.582 3.963  11.154 4.979   1.849  -2.068 O36  A1EMH 11  
A1EMI O38  O7  O 0 1 N N N N N N 25.295 1.056  13.622 2.120   0.249  -4.484 O38  A1EMH 12  
A1EMI O41  O8  O 0 1 N N N N N N 28.285 1.046  14.917 -0.533  0.069  -5.573 O41  A1EMH 13  
A1EMI O44  O9  O 0 1 N N N N N N 30.151 3.189  16.329 -3.299  0.639  -5.039 O44  A1EMH 14  
A1EMI O58  O12 O 0 1 N N N N N N 29.047 2.899  18.643 -6.494  1.282  -2.599 O58  A1EMH 15  
A1EMI C06  C13 C 0 1 Y N N N N N 37.633 4.098  11.250 12.164  -1.210 -0.755 C10  GFD   16  
A1EMI N12  N1  N 0 1 N N N N N N 33.633 6.666  12.920 10.732  2.970  1.290  N12  GFD   17  
A1EMI C50  C35 C 0 1 N N N N N N 37.256 0.858  13.013 15.672  -0.892 -0.252 C13  GFD   18  
A1EMI C16  C17 C 0 1 Y N N N N N 30.898 6.363  12.113 8.158   2.021  1.502  C17  GFD   19  
A1EMI C15  C2  C 0 1 Y N N N N N 33.781 0.400  11.388 13.549  -3.601 0.780  C22  GFD   20  
A1EMI C24  C5  C 0 1 Y N N N N N 31.473 0.925  11.191 11.422  -4.572 0.264  C24  GFD   21  
A1EMI C22  C4  C 0 1 Y N N N N N 32.199 -0.650 12.918 13.415  -5.411 -0.781 C26  GFD   22  
A1EMI C30  C22 C 0 1 Y N N N N N 30.649 5.003  11.909 7.216   2.803  0.859  C28  GFD   23  
A1EMI C09  C16 C 0 1 Y N N N N N 34.416 2.946  12.926 13.825  1.009  1.697  C01  GFD   24  
A1EMI C08  C15 C 0 1 Y N N N N N 33.767 4.188  13.123 12.868  2.009  1.839  C02  GFD   25  
A1EMI C07  C14 C 0 1 Y N N N N N 34.412 5.383  12.714 11.684  1.958  1.136  C03  GFD   26  
A1EMI C04  C11 C 0 1 Y N N N N N 35.714 5.347  12.072 11.437  0.880  0.261  C04  GFD   27  
A1EMI C05  C12 C 0 1 Y N N N N N 36.343 4.133  11.879 12.412  -0.138 0.116  C05  GFD   28  
A1EMI C10  C1  C 0 1 Y N N N N N 35.687 2.893  12.338 13.614  -0.056 0.851  C06  GFD   29  
A1EMI C03  C10 C 0 1 Y N N N N N 36.338 6.579  11.652 10.241  0.797  -0.471 C07  GFD   30  
A1EMI C02  C9  C 0 1 Y N N N N N 37.601 6.536  11.041 10.032  -0.261 -1.302 C08  GFD   31  
A1EMI C01  C8  C 0 1 Y N N N N N 38.248 5.300  10.842 10.993  -1.259 -1.449 C09  GFD   32  
A1EMI C54  C37 C 0 1 N N N N N N 33.769 7.430  14.219 10.834  4.198  0.496  C16  GFD   33  
A1EMI C25  C19 C 0 1 Y N N N N N 32.778 1.102  10.754 12.178  -3.645 0.956  C23  GFD   34  
A1EMI C23  C18 C 0 1 Y N N N N N 31.188 0.048  12.268 12.039  -5.458 -0.607 C25  GFD   35  
A1EMI C21  C3  C 0 1 Y N N N N N 33.512 -0.467 12.489 14.167  -4.483 -0.087 C27  GFD   36  
A1EMI C29  C21 C 0 1 Y N N N N N 29.428 4.455  12.293 6.174   2.210  0.174  C29  GFD   37  
A1EMI C28  C7  C 0 1 Y N N N N N 28.449 5.286  12.880 6.072   0.825  0.131  C30  GFD   38  
A1EMI C27  C20 C 0 1 Y N N N N N 28.701 6.629  13.120 7.020   0.042  0.778  C31  GFD   39  
A1EMI C26  C6  C 0 1 Y N N N N N 29.934 7.189  12.724 8.059   0.642  1.461  C32  GFD   40  
A1EMI C51  C36 C 0 1 N N N N N N 37.811 1.700  14.146 16.773  -0.065 0.360  C35  GFD   41  
A1EMI C55  C38 C 0 1 N N N N N N 34.270 8.847  13.901 11.762  5.165  1.184  C38  GFD   42  
A1EMI C32  C23 C 0 1 N N N N N N 29.057 -0.199 11.479 9.887   -6.361 -1.060 C41  GFD   43  
A1EMI N11  N2  N 0 1 N N N N N N 36.246 1.540  12.164 14.586  -1.052 0.719  N11  GFD   44  
A1EMI N33  N3  N 0 1 N N N N N N 27.192 4.661  13.294 5.018   0.221  -0.561 N33  GFD   45  
A1EMI N52  N5  N 0 1 N N N N N N 36.977 2.552  14.955 17.827  0.314  -0.390 N36  GFD   46  
A1EMI N56  N6  N 0 1 N N N N N N 33.653 9.511  12.737 12.009  6.370  0.633  N40  GFD   47  
A1EMI O18  O2  O 0 1 N N N N N N 32.503 8.410  11.061 9.934   1.837  3.331  O18  GFD   48  
A1EMI O17  O1  O 0 1 N N N N N N 32.929 6.338  10.348 9.052   4.090  2.708  O19  GFD   49  
A1EMI O20  O4  O 0 1 N N N N N N 36.230 -0.542 10.493 13.758  -2.063 2.812  O20  GFD   50  
A1EMI O19  O3  O 0 1 N N N N N N 35.563 1.467  9.561  15.831  -2.933 1.720  O21  GFD   51  
A1EMI O31  O5  O 0 1 N N N N N N 29.843 -0.103 12.642 11.298  -6.371 -1.288 O34  GFD   52  
A1EMI O53  O10 O 0 1 N N N N N N 38.965 1.644  14.374 16.712  0.260  1.527  O37  GFD   53  
A1EMI O57  O11 O 0 1 N N N N N N 35.117 9.363  14.557 12.287  4.860  2.234  O39  GFD   54  
A1EMI S14  S2  S 0 1 N N N N N N 35.513 0.679  10.819 14.510  -2.413 1.659  S14  GFD   55  
A1EMI S13  S1  S 0 1 N N N N N N 32.547 7.029  11.586 9.490   2.782  2.368  S15  GFD   56  
A1EMI C77  C53 C 0 1 Y N N N N N 28.916 0.108  29.039 -10.631 -1.750 0.297  C10  GFD   57  
A1EMI N65  N7  N 0 1 N N N N N N 26.942 3.557  25.943 -12.142 2.862  0.699  N12  GFD   58  
A1EMI C90  C61 C 0 1 N N N N N N 32.474 0.288  27.473 -11.111 -2.773 3.679  C13  GFD   59  
A1EMI C61  C41 C 0 1 Y N N N N N 26.679 2.410  23.221 -9.663  3.797  -0.048 C17  GFD   60  
A1EMI C80  C54 C 0 1 Y N N N N N 31.499 -2.525 25.376 -12.431 -4.300 0.707  C22  GFD   61  
A1EMI C84  C56 C 0 1 Y N N N N N 32.844 -4.169 24.328 -11.100 -6.081 -0.182 C24  GFD   62  
A1EMI C86  C58 C 0 1 Y N N N N N 31.854 -2.404 22.999 -12.030 -4.423 -1.651 C26  GFD   63  
A1EMI C60  C40 C 0 1 Y N N N N N 27.240 3.318  22.282 -8.640  2.886  0.139  C28  GFD   64  
A1EMI C72  C48 C 0 1 Y N N N N N 30.101 1.483  25.691 -12.798 -0.094 2.800  C01  GFD   65  
A1EMI C73  C49 C 0 1 Y N N N N N 29.073 2.412  25.406 -12.812 1.211  2.315  C02  GFD   66  
A1EMI C68  C44 C 0 1 Y N N N N N 28.031 2.580  26.295 -12.117 1.547  1.174  C03  GFD   67  
A1EMI C69  C45 C 0 1 Y N N N N N 27.966 1.791  27.534 -11.380 0.560  0.488  C04  GFD   68  
A1EMI C70  C46 C 0 1 Y N N N N N 28.970 0.883  27.818 -11.365 -0.768 0.982  C05  GFD   69  
A1EMI C71  C47 C 0 1 Y N N N N N 30.052 0.719  26.900 -12.087 -1.081 2.152  C06  GFD   70  
A1EMI C74  C50 C 0 1 Y N N N N N 26.879 1.972  28.433 -10.661 0.869  -0.678 C07  GFD   71  
A1EMI C75  C51 C 0 1 Y N N N N N 26.821 1.212  29.633 -9.950  -0.106 -1.310 C08  GFD   72  
A1EMI C76  C52 C 0 1 Y N N N N N 27.847 0.282  29.921 -9.940  -1.413 -0.827 C09  GFD   73  
A1EMI C94  C63 C 0 1 N N N N N N 26.846 4.927  26.595 -13.219 3.298  -0.193 C16  GFD   74  
A1EMI C83  C55 C 0 1 Y N N N N N 32.275 -3.656 25.461 -11.679 -5.444 0.899  C23  GFD   75  
A1EMI C85  C57 C 0 1 Y N N N N N 32.639 -3.548 23.089 -11.274 -5.571 -1.461 C25  GFD   76  
A1EMI C87  C59 C 0 1 Y N N N N N 31.279 -1.888 24.136 -12.606 -3.790 -0.566 C27  GFD   77  
A1EMI C59  C39 C 0 1 Y N N N N N 27.914 2.835  21.152 -7.630  2.778  -0.797 C29  GFD   78  
A1EMI C49  C34 C 0 1 Y N N N N N 28.037 1.450  20.942 -7.643  3.586  -1.926 C30  GFD   79  
A1EMI C63  C43 C 0 1 Y N N N N N 27.485 0.552  21.874 -8.672  4.500  -2.111 C31  GFD   80  
A1EMI C62  C42 C 0 1 Y N N N N N 26.808 1.033  23.016 -9.679  4.603  -1.171 C32  GFD   81  
A1EMI C91  C62 C 0 1 N N N N N N 32.801 -0.015 28.963 -11.651 -2.419 5.041  C35  GFD   82  
A1EMI C95  C64 C 0 1 N N N N N N 28.219 5.607  26.814 -14.401 3.745  0.627  C38  GFD   83  
A1EMI C89  C60 C 0 1 N N N N N N 34.548 -4.601 22.246 -10.926 -5.614 -3.812 C41  GFD   84  
A1EMI N78  N8  N 0 1 N N N N N N 31.131 -0.227 27.128 -12.082 -2.386 2.653  N11  GFD   85  
A1EMI N48  N4  N 0 1 N N N N N N 28.719 0.900  19.792 -6.621  3.480  -2.876 N33  GFD   86  
A1EMI N92  N9  N 0 1 N N N N N N 33.802 0.785  29.675 -10.880 -2.582 6.135  N36  GFD   87  
A1EMI N96  N10 N 0 1 N N N N N N 28.249 6.960  27.403 -15.483 4.272  0.020  N40  GFD   88  
A1EMI O66  O13 O 0 1 N N N N N N 24.996 1.857  25.254 -11.506 5.227  0.999  O18  GFD   89  
A1EMI O67  O14 O 0 1 N N N N N N 24.735 3.969  24.508 -10.420 3.441  2.369  O19  GFD   90  
A1EMI O81  O15 O 0 1 N N N N N N 31.373 -2.712 28.013 -14.271 -2.751 1.574  O20  GFD   91  
A1EMI O82  O16 O 0 1 N N N N N N 29.386 -2.244 27.032 -13.309 -4.479 3.102  O21  GFD   92  
A1EMI O88  O17 O 0 1 N N N N N N 33.257 -4.115 21.962 -10.704 -6.195 -2.525 O34  GFD   93  
A1EMI O93  O18 O 0 1 N N N N N N 32.241 -0.898 29.517 -12.779 -1.988 5.153  O37  GFD   94  
A1EMI O97  O19 O 0 1 N N N N N N 29.220 5.064  26.527 -14.379 3.631  1.834  O39  GFD   95  
A1EMI S79  S4  S 0 1 N N N N N N 30.808 -1.921 26.926 -13.174 -3.494 2.086  S14  GFD   96  
A1EMI S64  S3  S 0 1 N N N N N N 25.780 2.988  24.752 -10.954 3.926  1.145  S15  GFD   97  
A1EMI H352 H18 H 0 0 N N N N N N 25.051 3.464  13.962 3.858   -0.898 -2.821 H352 A1EMH 98  
A1EMI H351 H19 H 0 0 N N N N N N 24.177 3.910  12.457 2.597   -0.064 -1.881 H351 A1EMH 99  
A1EMI H372 H20 H 0 0 N N N N N N 23.819 1.670  12.299 2.756   1.889  -3.401 H372 A1EMH 100 
A1EMI H371 H21 H 0 0 N N N N N N 25.489 1.639  11.640 4.017   1.055  -4.340 H371 A1EMH 101 
A1EMI H392 H22 H 0 0 N N N N N N 26.372 -0.645 13.039 2.572   1.094  -6.314 H392 A1EMH 102 
A1EMI H391 H23 H 0 0 N N N N N N 27.220 0.920  12.802 1.311   1.928  -5.375 H391 A1EMH 103 
A1EMI H402 H24 H 0 0 N N N N N N 26.331 0.715  15.571 0.390   0.646  -7.329 H402 A1EMH 104 
A1EMI H401 H25 H 0 0 N N N N N N 27.264 -0.760 15.145 1.009   -0.852 -6.594 H401 A1EMH 105 
A1EMI H422 H26 H 0 0 N N N N N N 27.198 2.835  14.959 -1.280  -1.686 -6.367 H422 A1EMH 106 
A1EMI H421 H27 H 0 0 N N N N N N 27.898 2.322  16.531 -1.899  -0.187 -7.102 H421 A1EMH 107 
A1EMI H431 H28 H 0 0 N N N N N N 29.939 2.677  14.318 -3.584  -1.322 -5.624 H431 A1EMH 108 
A1EMI H432 H29 H 0 0 N N N N N N 29.126 4.199  14.819 -2.483  -1.085 -4.245 H432 A1EMH 109 
A1EMI H452 H30 H 0 0 N N N N N N 31.031 1.436  15.656 -4.139  0.363  -3.172 H452 A1EMH 110 
A1EMI H451 H31 H 0 0 N N N N N N 31.751 2.148  17.139 -5.240  0.125  -4.551 H451 A1EMH 111 
A1EMI H461 H32 H 0 0 N N N N N N 29.147 0.566  16.841 -4.051  2.792  -3.660 H461 A1EMH 112 
A1EMI H462 H33 H 0 0 N N N N N N 30.555 0.217  17.900 -5.152  2.555  -5.039 H462 A1EMH 113 
A1EMI H061 H8  H 0 0 N N N N N N 38.131 3.153  11.090 12.900  -1.991 -0.878 H101 GFD   114 
A1EMI H502 H34 H 0 0 N N N N N N 36.788 -0.036 13.450 15.292  -0.390 -1.142 H132 GFD   115 
A1EMI H501 H35 H 0 0 N N N N N N 38.095 0.555  12.369 16.062  -1.872 -0.525 H131 GFD   116 
A1EMI H241 H3  H 0 0 N N N N N N 30.669 1.459  10.707 10.351  -4.606 0.401  H241 GFD   117 
A1EMI H221 H2  H 0 0 N N N N N N 31.972 -1.318 13.736 13.898  -6.100 -1.458 H261 GFD   118 
A1EMI H301 H14 H 0 0 N N N N N N 31.403 4.378  11.454 7.296   3.880  0.892  H281 GFD   119 
A1EMI H091 H10 H 0 0 N N N N N N 33.928 2.032  13.231 14.746  1.069  2.259  H011 GFD   120 
A1EMI H081 H9  H 0 0 N N N N N N 32.789 4.226  13.581 13.055  2.836  2.509  H021 GFD   121 
A1EMI H031 H7  H 0 0 N N N N N N 35.838 7.524  11.806 9.489   1.566  -0.370 H071 GFD   122 
A1EMI H021 H6  H 0 0 N N N N N N 38.078 7.451  10.723 9.111   -0.322 -1.863 H081 GFD   123 
A1EMI H011 H5  H 0 0 N N N N N N 39.221 5.273  10.374 10.807  -2.082 -2.122 H091 GFD   124 
A1EMI H541 H36 H 0 0 N N N N N N 32.792 7.486  14.721 11.225  3.960  -0.493 H161 GFD   125 
A1EMI H542 H37 H 0 0 N N N N N N 34.490 6.920  14.876 9.847   4.649  0.397  H162 GFD   126 
A1EMI H251 H11 H 0 0 N N N N N N 33.002 1.773  9.938  11.698  -2.955 1.634  H231 GFD   127 
A1EMI H211 H1  H 0 0 N N N N N N 34.322 -0.979 12.987 15.238  -4.446 -0.222 H271 GFD   128 
A1EMI H291 H13 H 0 0 N N N N N N 29.231 3.404  12.143 5.439   2.821  -0.327 H291 GFD   129 
A1EMI H271 H12 H 0 0 N N N N N N 27.958 7.242  13.607 6.944   -1.035 0.746  H311 GFD   130 
A1EMI H261 H4  H 0 0 N N N N N N 30.136 8.237  12.887 8.796   0.034  1.964  H321 GFD   131 
A1EMI H321 H17 H 0 0 N N N N N N 29.380 -1.070 10.889 9.416   -7.136 -1.664 H411 GFD   132 
A1EMI H322 H16 H 0 0 N N N N N N 29.177 0.715  10.879 9.689   -6.551 -0.005 H412 GFD   133 
A1EMI H323 H15 H 0 0 N N N N N N 28.000 -0.318 11.759 9.481   -5.388 -1.337 H413 GFD   134 
A1EMI H331 H59 H 0 0 N N N N N N 26.927 4.684  14.258 4.624   -0.599 -0.225 H332 GFD   135 
A1EMI H522 H61 H 0 0 N N N N N N 37.380 3.086  15.699 17.877  0.054  -1.323 H362 GFD   136 
A1EMI H521 H62 H 0 0 N N N N N N 35.995 2.610  14.773 18.536  0.846  0.004  H361 GFD   137 
A1EMI H562 H64 H 0 0 N N N N N N 32.943 9.042  12.212 12.606  6.993  1.076  H402 GFD   138 
A1EMI H561 H63 H 0 0 N N N N N N 33.945 10.430 12.473 11.589  6.615  -0.207 H401 GFD   139 
A1EMI H771 H47 H 0 0 N N N N N N 29.698 -0.601 29.267 -10.611 -2.766 0.662  H101 GFD   140 
A1EMI H902 H55 H 0 0 N N N N N N 33.224 -0.196 26.831 -10.174 -2.242 3.511  H132 GFD   141 
A1EMI H901 H56 H 0 0 N N N N N N 32.499 1.376  27.310 -10.935 -3.847 3.626  H131 GFD   142 
A1EMI H841 H49 H 0 0 N N N N N N 33.455 -5.058 24.389 -10.512 -6.974 -0.032 H241 GFD   143 
A1EMI H861 H50 H 0 0 N N N N N N 31.697 -1.925 22.044 -12.167 -4.025 -2.645 H261 GFD   144 
A1EMI H601 H39 H 0 0 N N N N N N 27.147 4.382  22.440 -8.631  2.258  1.018  H281 GFD   145 
A1EMI H721 H42 H 0 0 N N N N N N 30.920 1.351  24.999 -13.350 -0.335 3.696  H011 GFD   146 
A1EMI H731 H43 H 0 0 N N N N N N 29.104 2.989  24.494 -13.375 1.969  2.839  H021 GFD   147 
A1EMI H741 H44 H 0 0 N N N N N N 26.100 2.685  28.205 -10.664 1.876  -1.067 H071 GFD   148 
A1EMI H751 H45 H 0 0 N N N N N N 25.999 1.344  30.320 -9.398  0.134  -2.207 H081 GFD   149 
A1EMI H761 H46 H 0 0 N N N N N N 27.803 -0.299 30.831 -9.377  -2.170 -1.352 H091 GFD   150 
A1EMI H941 H57 H 0 0 N N N N N N 26.235 5.577  25.951 -12.868 4.127  -0.808 H161 GFD   151 
A1EMI H942 H58 H 0 0 N N N N N N 26.355 4.813  27.572 -13.516 2.469  -0.836 H162 GFD   152 
A1EMI H831 H48 H 0 0 N N N N N N 32.434 -4.136 26.415 -11.544 -5.840 1.894  H231 GFD   153 
A1EMI H871 H51 H 0 0 N N N N N N 30.664 -1.002 24.081 -13.194 -2.896 -0.714 H271 GFD   154 
A1EMI H591 H38 H 0 0 N N N N N N 28.340 3.528  20.441 -6.831  2.067  -0.650 H291 GFD   155 
A1EMI H631 H41 H 0 0 N N N N N N 27.580 -0.512 21.715 -8.685  5.129  -2.988 H311 GFD   156 
A1EMI H621 H40 H 0 0 N N N N N N 26.391 0.338  23.730 -10.482 5.310  -1.317 H321 GFD   157 
A1EMI H891 H52 H 0 0 N N N N N N 34.987 -5.033 21.334 -11.995 -5.594 -4.022 H411 GFD   158 
A1EMI H892 H53 H 0 0 N N N N N N 35.181 -3.774 22.601 -10.533 -4.597 -3.824 H412 GFD   159 
A1EMI H893 H54 H 0 0 N N N N N N 34.485 -5.375 23.025 -10.418 -6.209 -4.571 H413 GFD   160 
A1EMI H481 H60 H 0 0 N N N N N N 28.870 -0.088 19.756 -6.321  4.268  -3.356 H332 GFD   161 
A1EMI H922 H66 H 0 0 N N N N N N 34.273 1.531  29.204 -11.227 -2.354 7.011  H362 GFD   162 
A1EMI H921 H65 H 0 0 N N N N N N 34.013 0.585  30.632 -9.978  -2.926 6.045  H361 GFD   163 
A1EMI H962 H67 H 0 0 N N N N N N 29.124 7.418  27.559 -15.500 4.363  -0.946 H402 GFD   164 
A1EMI H961 H68 H 0 0 N N N N N N 27.394 7.419  27.646 -16.243 4.560  0.548  H401 GFD   165 
# 
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 
A1EMI C01 C02  DOUB Y N 1   
A1EMI C02 C03  SING Y N 2   
A1EMI C03 C04  DOUB Y N 3   
A1EMI C04 C05  SING Y N 4   
A1EMI C05 C06  DOUB Y N 5   
A1EMI C06 C01  SING Y N 6   
A1EMI C04 C07  SING Y N 7   
A1EMI C07 C08  DOUB Y N 8   
A1EMI C08 C09  SING Y N 9   
A1EMI C09 C10  DOUB Y N 10  
A1EMI C10 C05  SING Y N 11  
A1EMI C10 N11  SING N N 12  
A1EMI C07 N12  SING N N 13  
A1EMI N12 S13  SING N N 14  
A1EMI N11 S14  SING N N 15  
A1EMI S14 C15  SING N N 16  
A1EMI S13 C16  SING N N 17  
A1EMI S13 O17  DOUB N N 18  
A1EMI S13 O18  DOUB N N 19  
A1EMI S14 O19  DOUB N N 20  
A1EMI S14 O20  DOUB N N 21  
A1EMI C15 C21  DOUB Y N 22  
A1EMI C21 C22  SING Y N 23  
A1EMI C22 C23  DOUB Y N 24  
A1EMI C23 C24  SING Y N 25  
A1EMI C24 C25  DOUB Y N 26  
A1EMI C25 C15  SING Y N 27  
A1EMI C16 C26  DOUB Y N 28  
A1EMI C26 C27  SING Y N 29  
A1EMI C27 C28  DOUB Y N 30  
A1EMI C28 C29  SING Y N 31  
A1EMI C29 C30  DOUB Y N 32  
A1EMI C30 C16  SING Y N 33  
A1EMI C23 O31  SING N N 34  
A1EMI O31 C32  SING N N 35  
A1EMI C28 N33  SING N N 36  
A1EMI N33 C34  SING N N 37  
A1EMI C34 C35  SING N N 38  
A1EMI C34 O36  DOUB N N 39  
A1EMI C35 C37  SING N N 40  
A1EMI C37 O38  SING N N 41  
A1EMI O38 C39  SING N N 42  
A1EMI C39 C40  SING N N 43  
A1EMI C40 O41  SING N N 44  
A1EMI O41 C42  SING N N 45  
A1EMI C42 C43  SING N N 46  
A1EMI C43 O44  SING N N 47  
A1EMI O44 C45  SING N N 48  
A1EMI C45 C46  SING N N 49  
A1EMI C47 N48  SING N N 50  
A1EMI N48 C49  SING N N 51  
A1EMI N11 C50  SING N N 52  
A1EMI C50 C51  SING N N 53  
A1EMI C51 N52  SING N N 54  
A1EMI C51 O53  DOUB N N 55  
A1EMI N12 C54  SING N N 56  
A1EMI C54 C55  SING N N 57  
A1EMI C55 N56  SING N N 58  
A1EMI C55 O57  DOUB N N 59  
A1EMI C47 O58  DOUB N N 60  
A1EMI C49 C59  DOUB Y N 61  
A1EMI C59 C60  SING Y N 62  
A1EMI C60 C61  DOUB Y N 63  
A1EMI C61 C62  SING Y N 64  
A1EMI C62 C63  DOUB Y N 65  
A1EMI C63 C49  SING Y N 66  
A1EMI C61 S64  SING N N 67  
A1EMI S64 N65  SING N N 68  
A1EMI S64 O66  DOUB N N 69  
A1EMI S64 O67  DOUB N N 70  
A1EMI N65 C68  SING N N 71  
A1EMI C68 C69  DOUB Y N 72  
A1EMI C69 C70  SING Y N 73  
A1EMI C70 C71  DOUB Y N 74  
A1EMI C71 C72  SING Y N 75  
A1EMI C72 C73  DOUB Y N 76  
A1EMI C73 C68  SING Y N 77  
A1EMI C69 C74  SING Y N 78  
A1EMI C74 C75  DOUB Y N 79  
A1EMI C75 C76  SING Y N 80  
A1EMI C76 C77  DOUB Y N 81  
A1EMI C77 C70  SING Y N 82  
A1EMI C71 N78  SING N N 83  
A1EMI N78 S79  SING N N 84  
A1EMI S79 C80  SING N N 85  
A1EMI S79 O81  DOUB N N 86  
A1EMI S79 O82  DOUB N N 87  
A1EMI C80 C83  DOUB Y N 88  
A1EMI C83 C84  SING Y N 89  
A1EMI C84 C85  DOUB Y N 90  
A1EMI C85 C86  SING Y N 91  
A1EMI C86 C87  DOUB Y N 92  
A1EMI C87 C80  SING Y N 93  
A1EMI C85 O88  SING N N 94  
A1EMI O88 C89  SING N N 95  
A1EMI N78 C90  SING N N 96  
A1EMI C90 C91  SING N N 97  
A1EMI C91 N92  SING N N 98  
A1EMI C91 O93  DOUB N N 99  
A1EMI N65 C94  SING N N 100 
A1EMI C94 C95  SING N N 101 
A1EMI C95 N96  SING N N 102 
A1EMI C95 O97  DOUB N N 103 
A1EMI C46 C47  SING N N 104 
A1EMI C21 H211 SING N N 105 
A1EMI C22 H221 SING N N 106 
A1EMI C24 H241 SING N N 107 
A1EMI C26 H261 SING N N 108 
A1EMI C01 H011 SING N N 109 
A1EMI C02 H021 SING N N 110 
A1EMI C03 H031 SING N N 111 
A1EMI C06 H061 SING N N 112 
A1EMI C08 H081 SING N N 113 
A1EMI C09 H091 SING N N 114 
A1EMI C25 H251 SING N N 115 
A1EMI C27 H271 SING N N 116 
A1EMI C29 H291 SING N N 117 
A1EMI C30 H301 SING N N 118 
A1EMI C32 H323 SING N N 119 
A1EMI C32 H322 SING N N 120 
A1EMI C32 H321 SING N N 121 
A1EMI C35 H352 SING N N 122 
A1EMI C35 H351 SING N N 123 
A1EMI C37 H372 SING N N 124 
A1EMI C37 H371 SING N N 125 
A1EMI C39 H392 SING N N 126 
A1EMI C39 H391 SING N N 127 
A1EMI C40 H402 SING N N 128 
A1EMI C40 H401 SING N N 129 
A1EMI C42 H422 SING N N 130 
A1EMI C42 H421 SING N N 131 
A1EMI C43 H431 SING N N 132 
A1EMI C43 H432 SING N N 133 
A1EMI C45 H452 SING N N 134 
A1EMI C45 H451 SING N N 135 
A1EMI C46 H461 SING N N 136 
A1EMI C46 H462 SING N N 137 
A1EMI C50 H502 SING N N 138 
A1EMI C50 H501 SING N N 139 
A1EMI C54 H541 SING N N 140 
A1EMI C54 H542 SING N N 141 
A1EMI C59 H591 SING N N 142 
A1EMI C60 H601 SING N N 143 
A1EMI C62 H621 SING N N 144 
A1EMI C63 H631 SING N N 145 
A1EMI C72 H721 SING N N 146 
A1EMI C73 H731 SING N N 147 
A1EMI C74 H741 SING N N 148 
A1EMI C75 H751 SING N N 149 
A1EMI C76 H761 SING N N 150 
A1EMI C77 H771 SING N N 151 
A1EMI C83 H831 SING N N 152 
A1EMI C84 H841 SING N N 153 
A1EMI C86 H861 SING N N 154 
A1EMI C87 H871 SING N N 155 
A1EMI C89 H891 SING N N 156 
A1EMI C89 H892 SING N N 157 
A1EMI C89 H893 SING N N 158 
A1EMI C90 H902 SING N N 159 
A1EMI C90 H901 SING N N 160 
A1EMI C94 H941 SING N N 161 
A1EMI C94 H942 SING N N 162 
A1EMI N33 H331 SING N N 163 
A1EMI N48 H481 SING N N 164 
A1EMI N52 H522 SING N N 165 
A1EMI N52 H521 SING N N 166 
A1EMI N56 H561 SING N N 167 
A1EMI N56 H562 SING N N 168 
A1EMI N92 H921 SING N N 169 
A1EMI N92 H922 SING N N 170 
A1EMI N96 H962 SING N N 171 
A1EMI N96 H961 SING N N 172 
# 
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 
A1EMI InChI            InChI                1.06  "InChI=1S/C64H68N10O19S4/c1-89-45-15-23-49(24-16-45)96(85,86)73(41-61(67)77)57-29-27-55(51-7-3-5-9-53(51)57)71(39-59(65)75)94(81,82)47-19-11-43(12-20-47)69-63(79)31-33-91-35-37-93-38-36-92-34-32-64(80)70-44-13-21-48(22-14-44)95(83,84)72(40-60(66)76)56-28-30-58(54-10-6-4-8-52(54)56)74(42-62(68)78)97(87,88)50-25-17-46(90-2)18-26-50/h3-30H,31-42H2,1-2H3,(H2,65,75)(H2,66,76)(H2,67,77)(H2,68,78)(H,69,79)(H,70,80)" 
A1EMI InChIKey         InChI                1.06  RAVYYVCSGTXJNG-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                                  
A1EMI SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28"                                                                                                                                                                                                                                    
A1EMI SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28"                                                                                                                                                                                                                                    
A1EMI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCOCCOCCOCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC"                                                                                                                                                                                                                                            
A1EMI SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCOCCOCCOCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC"                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EMI 
_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        "~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMI "Create component" 2025-02-28 PDBC 
A1EMI "Initial release"  2025-06-25 RCSB 
# 
