data_A1EMN
# 
_chem_comp.id                                    A1EMN 
_chem_comp.name                                  "~{N},~{N}'-bis[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]pentanediamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C59 H58 N10 O16 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                        1291.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMN 
_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        9J7F 
_chem_comp.pdbx_subcomponent_list                "GUA 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 
A1EMN C34  C24 C 0 1 N N N N N N 75.372 16.720 37.306 -1.622  -2.475 -2.869 C1   GUA 1   
A1EMN C35  C25 C 0 1 N N N N N N 76.113 17.514 36.228 -0.733  -3.691 -2.832 C2   GUA 2   
A1EMN C37  C26 C 0 1 N N N N N N 76.977 18.558 36.939 0.636   -3.306 -2.266 C3   GUA 3   
A1EMN C38  C27 C 0 1 N N N N N N 77.753 19.458 35.972 1.538   -4.541 -2.230 C4   GUA 4   
A1EMN C39  C28 C 0 1 N N N N N N 78.653 18.652 35.009 2.886   -4.161 -1.672 C5   GUA 5   
A1EMN O36  O6  O 0 1 N N N N N N 75.921 16.496 38.324 -1.203  -1.406 -2.480 O1   GUA 6   
A1EMN O50  O9  O 0 1 N N N N N N 78.702 17.474 34.989 3.103   -3.015 -1.338 O3   GUA 7   
A1EMN C06  C13 C 0 1 Y N N N N N 66.913 9.492  38.065 -7.972  -0.857 1.590  C10  GFD 8   
A1EMN N12  N1  N 0 1 N N N N N N 70.648 11.408 40.714 -6.548  2.610  -1.518 N12  GFD 9   
A1EMN C42  C30 C 0 1 N N N N N N 68.102 8.072  35.492 -10.411 0.998  3.398  C13  GFD 10  
A1EMN C16  C17 C 0 1 Y N N N N N 71.694 14.070 39.894 -5.434  0.713  -3.172 C17  GFD 11  
A1EMN C15  C2  C 0 1 Y N N N N N 69.107 11.820 33.869 -10.864 -2.129 1.689  C22  GFD 12  
A1EMN C24  C5  C 0 1 Y N N N N N 70.805 12.137 32.190 -9.586  -3.983 0.873  C24  GFD 13  
A1EMN C22  C4  C 0 1 Y N N N N N 70.353 13.884 33.779 -10.568 -4.067 3.063  C26  GFD 14  
A1EMN C30  C22 C 0 1 Y N N N N N 71.084 14.652 38.792 -4.085  0.899  -3.410 C28  GFD 15  
A1EMN C09  C16 C 0 1 Y N N N N N 70.369 10.472 36.989 -9.640  2.246  0.454  C01  GFD 16  
A1EMN C08  C15 C 0 1 Y N N N N N 70.908 10.931 38.221 -8.683  2.755  -0.420 C02  GFD 17  
A1EMN C07  C14 C 0 1 Y N N N N N 70.124 10.910 39.392 -7.498  2.086  -0.637 C03  GFD 18  
A1EMN C04  C11 C 0 1 Y N N N N N 68.772 10.421 39.322 -7.249  0.871  0.034  C04  GFD 19  
A1EMN C05  C12 C 0 1 Y N N N N N 68.253 9.974  38.130 -8.222  0.353  0.924  C05  GFD 20  
A1EMN C10  C1  C 0 1 Y N N N N N 69.058 9.982  36.938 -9.426  1.062  1.124  C06  GFD 21  
A1EMN C03  C10 C 0 1 Y N N N N N 67.960 10.395 40.478 -6.052  0.163  -0.164 C07  GFD 22  
A1EMN C02  C9  C 0 1 Y N N N N N 66.649 9.916  40.414 -5.846  -1.010 0.495  C08  GFD 23  
A1EMN C01  C8  C 0 1 Y N N N N N 66.125 9.466  39.201 -6.801  -1.516 1.374  C09  GFD 24  
A1EMN C46  C32 C 0 1 N N N N N N 71.063 10.469 41.764 -5.583  3.606  -1.046 C16  GFD 25  
A1EMN C25  C19 C 0 1 Y N N N N N 69.822 11.349 32.775 -10.112 -2.718 0.689  C23  GFD 26  
A1EMN C23  C18 C 0 1 Y N N N N N 71.076 13.410 32.693 -9.813  -4.661 2.062  C25  GFD 27  
A1EMN C21  C3  C 0 1 Y N N N N N 69.365 13.094 34.369 -11.092 -2.803 2.875  C27  GFD 28  
A1EMN C29  C21 C 0 1 Y N N N N N 71.859 15.367 37.880 -3.236  -0.189 -3.465 C29  GFD 29  
A1EMN C28  C7  C 0 1 Y N N N N N 73.232 15.505 38.083 -3.739  -1.471 -3.282 C30  GFD 30  
A1EMN C27  C20 C 0 1 Y N N N N N 73.839 14.922 39.191 -5.095  -1.654 -3.043 C31  GFD 31  
A1EMN C26  C6  C 0 1 Y N N N N N 73.065 14.201 40.111 -5.938  -0.562 -2.989 C32  GFD 32  
A1EMN C43  C31 C 0 1 N N N N N N 68.913 7.149  34.552 -11.152 2.306  3.511  C35  GFD 33  
A1EMN C47  C33 C 0 1 N N N N N N 72.174 9.487  41.383 -6.200  4.979  -1.124 C38  GFD 34  
A1EMN C32  C23 C 0 1 N N N N N N 73.279 14.297 32.781 -8.530  -6.453 1.171  C41  GFD 35  
A1EMN N11  N2  N 0 1 N N N N N N 68.391 9.512  35.691 -10.396 0.565  1.999  N11  GFD 36  
A1EMN N33  N3  N 0 1 N N N N N N 73.998 16.275 37.070 -2.882  -2.575 -3.338 N33  GFD 37  
A1EMN N44  N5  N 0 1 N N N N N N 70.031 7.570  33.740 -11.192 2.959  4.689  N36  GFD 38  
A1EMN N48  N6  N 0 1 N N N N N N 72.142 8.731  40.139 -5.491  6.059  -0.739 N40  GFD 39  
A1EMN O18  O2  O 0 1 N N N N N N 70.915 13.449 42.437 -7.815  1.619  -3.389 O18  GFD 40  
A1EMN O17  O1  O 0 1 N N N N N N 69.286 13.717 40.861 -5.883  3.142  -3.834 O19  GFD 41  
A1EMN O20  O4  O 0 1 N N N N N N 66.979 11.697 35.444 -11.624 -0.320 0.050  O20  GFD 42  
A1EMN O19  O3  O 0 1 N N N N N N 66.803 10.298 33.699 -12.641 -0.406 2.331  O21  GFD 43  
A1EMN O31  O5  O 0 1 N N N N N N 72.072 14.194 32.074 -9.297  -5.905 2.245  O34  GFD 44  
A1EMN O45  O7  O 0 1 N N N N N N 68.576 6.011  34.500 -11.711 2.772  2.541  O37  GFD 45  
A1EMN O49  O8  O 0 1 N N N N N N 73.075 9.325  42.139 -7.334  5.112  -1.533 O39  GFD 46  
A1EMN S14  S2  S 0 1 N N N N N N 67.794 10.784 34.656 -11.528 -0.514 1.454  S14  GFD 47  
A1EMN S13  S1  S 0 1 N N N N N N 70.629 13.141 41.032 -6.512  2.104  -3.094 S15  GFD 48  
A1EMN C69  C48 C 0 1 Y N N N N N 86.609 13.332 33.582 6.650   1.451  0.133  C10  GFD 49  
A1EMN N57  N7  N 0 1 N N N N N N 82.740 14.810 30.701 9.606   -2.416 0.284  N12  GFD 50  
A1EMN C82  C56 C 0 1 N N N N N N 84.491 11.872 36.595 7.628   2.999  3.193  C13  GFD 51  
A1EMN C53  C36 C 0 1 Y N N N N N 81.953 17.335 31.376 7.452   -4.130 0.312  C17  GFD 52  
A1EMN C72  C49 C 0 1 Y N N N N N 84.090 15.267 37.716 7.582   4.450  -0.094 C22  GFD 53  
A1EMN C76  C51 C 0 1 Y N N N N N 82.953 17.339 38.208 5.571   5.627  -0.642 C24  GFD 54  
A1EMN C78  C53 C 0 1 Y N N N N N 82.003 15.241 38.937 6.572   4.143  -2.243 C26  GFD 55  
A1EMN C52  C35 C 0 1 Y N N N N N 82.384 17.537 32.695 6.275   -3.546 0.743  C28  GFD 56  
A1EMN C64  C43 C 0 1 Y N N N N N 82.997 13.888 34.373 9.798   0.847  1.985  C01  GFD 57  
A1EMN C65  C44 C 0 1 Y N N N N N 82.500 14.286 33.105 10.103  -0.446 1.572  C02  GFD 58  
A1EMN C60  C39 C 0 1 Y N N N N N 83.346 14.356 31.995 9.284   -1.118 0.691  C03  GFD 59  
A1EMN C61  C40 C 0 1 Y N N N N N 84.739 14.045 32.181 8.120   -0.489 0.200  C04  GFD 60  
A1EMN C62  C41 C 0 1 Y N N N N N 85.225 13.656 33.411 7.809   0.827  0.622  C05  GFD 61  
A1EMN C63  C42 C 0 1 Y N N N N N 84.338 13.556 34.552 8.668   1.488  1.525  C06  GFD 62  
A1EMN C66  C45 C 0 1 Y N N N N N 85.610 14.130 31.050 7.265   -1.145 -0.699 C07  GFD 63  
A1EMN C67  C46 C 0 1 Y N N N N N 86.961 13.814 31.216 6.143   -0.514 -1.144 C08  GFD 64  
A1EMN C68  C47 C 0 1 Y N N N N N 87.462 13.417 32.479 5.840   0.783  -0.733 C09  GFD 65  
A1EMN C86  C58 C 0 1 N N N N N N 81.799 14.034 29.893 10.498  -2.626 -0.858 C16  GFD 66  
A1EMN C75  C50 C 0 1 Y N N N N N 84.025 16.664 37.632 6.580   5.336  0.256  C23  GFD 67  
A1EMN C77  C52 C 0 1 Y N N N N N 81.943 16.633 38.856 5.565   5.031  -1.895 C25  GFD 68  
A1EMN C79  C54 C 0 1 Y N N N N N 83.077 14.563 38.359 7.578   3.854  -1.341 C27  GFD 69  
A1EMN C51  C34 C 0 1 Y N N N N N 81.563 18.213 33.591 5.080   -3.863 0.129  C29  GFD 70  
A1EMN C41  C29 C 0 1 Y N N N N N 80.326 18.666 33.161 5.060   -4.770 -0.922 C30  GFD 71  
A1EMN C55  C38 C 0 1 Y N N N N N 79.888 18.456 31.857 6.244   -5.355 -1.353 C31  GFD 72  
A1EMN C54  C37 C 0 1 Y N N N N N 80.709 17.777 30.960 7.436   -5.033 -0.735 C32  GFD 73  
A1EMN C83  C57 C 0 1 N N N N N N 83.810 10.749 35.801 8.583   3.000  4.359  C35  GFD 74  
A1EMN C87  C59 C 0 1 N N N N N N 82.260 12.625 29.531 11.930  -2.594 -0.389 C38  GFD 75  
A1EMN C81  C55 C 0 1 N N N N N N 81.313 18.292 40.355 4.630   4.665  -4.050 C41  GFD 76  
A1EMN N70  N8  N 0 1 N N N N N N 84.752 13.158 35.948 8.375   2.786  1.951  N11  GFD 77  
A1EMN N40  N4  N 0 1 N N N N N N 79.472 19.389 34.086 3.850   -5.094 -1.546 N33  GFD 78  
A1EMN N84  N9  N 0 1 N N N N N N 84.486 9.453  35.759 8.108   3.067  5.619  N36  GFD 79  
A1EMN N88  N10 N 0 1 N N N N N N 82.403 12.318 28.115 12.929  -2.852 -1.256 N40  GFD 80  
A1EMN O58  O10 O 0 1 N N N N N N 82.759 16.675 28.784 9.859   -4.804 0.852  O18  GFD 81  
A1EMN O59  O11 O 0 1 N N N N N N 84.441 16.866 30.311 8.648   -3.257 2.397  O19  GFD 82  
A1EMN O73  O12 O 0 1 N N N N N N 86.362 13.703 37.944 9.979   3.639  0.280  O20  GFD 83  
A1EMN O74  O13 O 0 1 N N N N N N 86.441 15.191 36.221 8.940   5.189  1.943  O21  GFD 84  
A1EMN O80  O14 O 0 1 N N N N N N 80.870 17.327 39.438 4.573   5.316  -2.779 O34  GFD 85  
A1EMN O85  O15 O 0 1 N N N N N N 82.761 10.894 35.221 9.778   2.939  4.164  O37  GFD 86  
A1EMN O89  O16 O 0 1 N N N N N N 82.469 11.806 30.357 12.184  -2.336 0.768  O39  GFD 87  
A1EMN S71  S4  S 0 1 N N N N N N 85.496 14.333 36.952 8.872   4.085  1.051  S14  GFD 88  
A1EMN S56  S3  S 0 1 N N N N N N 83.044 16.427 30.209 8.977   -3.717 1.093  S15  GFD 89  
A1EMN H351 H18 H 0 0 N N N N N N 76.749 16.840 35.636 -1.186  -4.454 -2.199 H21  GUA 90  
A1EMN H352 H19 H 0 0 N N N N N N 75.390 18.013 35.565 -0.611  -4.083 -3.842 H22  GUA 91  
A1EMN H371 H20 H 0 0 N N N N N N 76.323 19.191 37.557 1.089   -2.543 -2.900 H31  GUA 92  
A1EMN H372 H21 H 0 0 N N N N N N 77.698 18.035 37.584 0.514   -2.914 -1.257 H32  GUA 93  
A1EMN H381 H23 H 0 0 N N N N N N 78.385 20.142 36.557 1.085   -5.303 -1.596 H41  GUA 94  
A1EMN H382 H22 H 0 0 N N N N N N 77.034 20.041 35.378 1.660   -4.932 -3.240 H42  GUA 95  
A1EMN H061 H8  H 0 0 N N N N N N 66.511 9.146  37.124 -8.704  -1.261 2.274  H101 GFD 96  
A1EMN H422 H24 H 0 0 N N N N N N 68.168 7.614  36.490 -9.388  1.129  3.750  H132 GFD 97  
A1EMN H421 H25 H 0 0 N N N N N N 67.063 8.023  35.134 -10.911 0.245  4.007  H131 GFD 98  
A1EMN H241 H3  H 0 0 N N N N N N 71.361 11.763 31.343 -8.999  -4.443 0.092  H241 GFD 99  
A1EMN H221 H2  H 0 0 N N N N N N 70.556 14.870 34.170 -10.746 -4.594 3.990  H261 GFD 100 
A1EMN H301 H14 H 0 0 N N N N N N 70.019 14.552 38.642 -3.694  1.895  -3.552 H281 GFD 101 
A1EMN H091 H10 H 0 0 N N N N N N 70.970 10.501 36.092 -10.562 2.787  0.609  H011 GFD 102 
A1EMN H081 H9  H 0 0 N N N N N N 71.923 11.298 38.260 -8.872  3.685  -0.934 H021 GFD 103 
A1EMN H031 H7  H 0 0 N N N N N N 68.356 10.748 41.419 -5.301  0.546  -0.839 H071 GFD 104 
A1EMN H021 H6  H 0 0 N N N N N N 66.040 9.894  41.305 -4.924  -1.552 0.340  H081 GFD 105 
A1EMN H011 H5  H 0 0 N N N N N N 65.110 9.100  39.150 -6.609  -2.444 1.891  H091 GFD 106 
A1EMN H461 H27 H 0 0 N N N N N N 70.181 9.882  42.059 -5.311  3.388  -0.014 H161 GFD 107 
A1EMN H462 H26 H 0 0 N N N N N N 71.415 11.059 42.623 -4.691  3.573  -1.672 H162 GFD 108 
A1EMN H251 H11 H 0 0 N N N N N N 69.613 10.367 32.378 -9.936  -2.190 -0.236 H231 GFD 109 
A1EMN H211 H1  H 0 0 N N N N N N 68.802 13.470 35.211 -11.679 -2.341 3.654  H271 GFD 110 
A1EMN H291 H13 H 0 0 N N N N N N 71.395 15.815 37.014 -2.182  -0.044 -3.652 H291 GFD 111 
A1EMN H271 H12 H 0 0 N N N N N N 74.903 15.025 39.342 -5.489  -2.649 -2.900 H311 GFD 112 
A1EMN H261 H4  H 0 0 N N N N N N 73.526 13.752 40.978 -6.993  -0.703 -2.803 H321 GFD 113 
A1EMN H321 H15 H 0 0 N N N N N N 73.983 14.925 32.216 -7.675  -5.808 0.969  H411 GFD 114 
A1EMN H322 H16 H 0 0 N N N N N N 73.090 14.752 33.765 -8.178  -7.447 1.447  H412 GFD 115 
A1EMN H323 H17 H 0 0 N N N N N N 73.711 13.294 32.917 -9.152  -6.523 0.279  H413 GFD 116 
A1EMN H331 H49 H 0 0 N N N N N N 73.561 16.497 36.198 -3.194  -3.413 -3.715 H332 GFD 117 
A1EMN H442 H51 H 0 0 N N N N N N 70.500 6.909  33.154 -10.744 2.586  5.465  H362 GFD 118 
A1EMN H441 H52 H 0 0 N N N N N N 70.336 8.522  33.764 -11.668 3.800  4.762  H361 GFD 119 
A1EMN H482 H54 H 0 0 N N N N N N 71.388 8.860  39.495 -5.888  6.943  -0.789 H402 GFD 120 
A1EMN H481 H53 H 0 0 N N N N N N 72.874 8.083  39.929 -4.584  5.953  -0.412 H401 GFD 121 
A1EMN H691 H37 H 0 0 N N N N N N 86.987 13.027 34.547 6.401   2.454  0.446  H101 GFD 122 
A1EMN H822 H46 H 0 0 N N N N N N 83.855 12.077 37.469 6.900   2.198  3.321  H132 GFD 123 
A1EMN H821 H45 H 0 0 N N N N N N 85.462 11.481 36.933 7.111   3.957  3.147  H131 GFD 124 
A1EMN H761 H39 H 0 0 N N N N N N 82.904 18.416 38.152 4.788   6.319  -0.369 H241 GFD 125 
A1EMN H781 H40 H 0 0 N N N N N N 81.223 14.692 39.444 6.570   3.678  -3.217 H261 GFD 126 
A1EMN H521 H29 H 0 0 N N N N N N 83.348 17.170 33.013 6.292   -2.840 1.561  H281 GFD 127 
A1EMN H641 H32 H 0 0 N N N N N N 82.323 13.842 35.215 10.454  1.355  2.677  H011 GFD 128 
A1EMN H651 H33 H 0 0 N N N N N N 81.455 14.538 32.996 10.993  -0.929 1.946  H021 GFD 129 
A1EMN H661 H34 H 0 0 N N N N N N 85.231 14.433 30.085 7.490   -2.148 -1.029 H071 GFD 130 
A1EMN H671 H35 H 0 0 N N N N N N 87.631 13.873 30.371 5.486   -1.020 -1.836 H081 GFD 131 
A1EMN H681 H36 H 0 0 N N N N N N 88.509 13.179 32.590 4.949   1.265  -1.108 H091 GFD 132 
A1EMN H861 H48 H 0 0 N N N N N N 81.620 14.584 28.957 10.286  -3.594 -1.312 H161 GFD 133 
A1EMN H862 H47 H 0 0 N N N N N N 80.857 13.950 30.455 10.339  -1.837 -1.594 H162 GFD 134 
A1EMN H751 H38 H 0 0 N N N N N N 84.803 17.214 37.123 6.585   5.799  1.231  H231 GFD 135 
A1EMN H791 H41 H 0 0 N N N N N N 83.122 13.485 38.411 8.363   3.163  -1.612 H271 GFD 136 
A1EMN H511 H28 H 0 0 N N N N N N 81.885 18.383 34.608 4.161   -3.407 0.467  H291 GFD 137 
A1EMN H551 H31 H 0 0 N N N N N N 78.920 18.817 31.543 6.232   -6.060 -2.170 H311 GFD 138 
A1EMN H541 H30 H 0 0 N N N N N N 80.378 17.597 29.948 8.358   -5.484 -1.072 H321 GFD 139 
A1EMN H811 H43 H 0 0 N N N N N N 81.884 17.801 41.157 5.559   4.934  -4.554 H411 GFD 140 
A1EMN H812 H44 H 0 0 N N N N N N 81.957 19.019 39.839 4.594   3.585  -3.907 H412 GFD 141 
A1EMN H813 H42 H 0 0 N N N N N N 80.446 18.812 40.788 3.782   4.979  -4.658 H413 GFD 142 
A1EMN H401 H50 H 0 0 N N N N N N 79.454 20.389 34.081 3.705   -5.990 -1.887 H332 GFD 143 
A1EMN H842 H56 H 0 0 N N N N N N 85.355 9.327  36.237 8.723   3.068  6.369  H362 GFD 144 
A1EMN H841 H55 H 0 0 N N N N N N 84.079 8.693  35.252 7.152   3.115  5.775  H361 GFD 145 
A1EMN H882 H58 H 0 0 N N N N N N 82.222 13.023 27.430 13.851  -2.832 -0.954 H402 GFD 146 
A1EMN H881 H57 H 0 0 N N N N N N 82.682 11.402 27.828 12.727  -3.058 -2.182 H401 GFD 147 
# 
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 
A1EMN C01 C02  DOUB Y N 1   
A1EMN C02 C03  SING Y N 2   
A1EMN C03 C04  DOUB Y N 3   
A1EMN C04 C05  SING Y N 4   
A1EMN C05 C06  DOUB Y N 5   
A1EMN C06 C01  SING Y N 6   
A1EMN C04 C07  SING Y N 7   
A1EMN C07 C08  DOUB Y N 8   
A1EMN C08 C09  SING Y N 9   
A1EMN C09 C10  DOUB Y N 10  
A1EMN C10 C05  SING Y N 11  
A1EMN C10 N11  SING N N 12  
A1EMN C07 N12  SING N N 13  
A1EMN N12 S13  SING N N 14  
A1EMN N11 S14  SING N N 15  
A1EMN S14 C15  SING N N 16  
A1EMN S13 C16  SING N N 17  
A1EMN S13 O17  DOUB N N 18  
A1EMN S13 O18  DOUB N N 19  
A1EMN S14 O19  DOUB N N 20  
A1EMN S14 O20  DOUB N N 21  
A1EMN C15 C21  DOUB Y N 22  
A1EMN C21 C22  SING Y N 23  
A1EMN C22 C23  DOUB Y N 24  
A1EMN C23 C24  SING Y N 25  
A1EMN C24 C25  DOUB Y N 26  
A1EMN C25 C15  SING Y N 27  
A1EMN C16 C26  DOUB Y N 28  
A1EMN C26 C27  SING Y N 29  
A1EMN C27 C28  DOUB Y N 30  
A1EMN C28 C29  SING Y N 31  
A1EMN C29 C30  DOUB Y N 32  
A1EMN C30 C16  SING Y N 33  
A1EMN C23 O31  SING N N 34  
A1EMN O31 C32  SING N N 35  
A1EMN C28 N33  SING N N 36  
A1EMN N33 C34  SING N N 37  
A1EMN C34 C35  SING N N 38  
A1EMN C34 O36  DOUB N N 39  
A1EMN C35 C37  SING N N 40  
A1EMN C37 C38  SING N N 41  
A1EMN C39 N40  SING N N 42  
A1EMN N40 C41  SING N N 43  
A1EMN N11 C42  SING N N 44  
A1EMN C42 C43  SING N N 45  
A1EMN C43 N44  SING N N 46  
A1EMN C43 O45  DOUB N N 47  
A1EMN N12 C46  SING N N 48  
A1EMN C46 C47  SING N N 49  
A1EMN C47 N48  SING N N 50  
A1EMN C47 O49  DOUB N N 51  
A1EMN C39 O50  DOUB N N 52  
A1EMN C41 C51  DOUB Y N 53  
A1EMN C51 C52  SING Y N 54  
A1EMN C52 C53  DOUB Y N 55  
A1EMN C53 C54  SING Y N 56  
A1EMN C54 C55  DOUB Y N 57  
A1EMN C55 C41  SING Y N 58  
A1EMN C53 S56  SING N N 59  
A1EMN S56 N57  SING N N 60  
A1EMN S56 O58  DOUB N N 61  
A1EMN S56 O59  DOUB N N 62  
A1EMN N57 C60  SING N N 63  
A1EMN C60 C61  DOUB Y N 64  
A1EMN C61 C62  SING Y N 65  
A1EMN C62 C63  DOUB Y N 66  
A1EMN C63 C64  SING Y N 67  
A1EMN C64 C65  DOUB Y N 68  
A1EMN C65 C60  SING Y N 69  
A1EMN C61 C66  SING Y N 70  
A1EMN C66 C67  DOUB Y N 71  
A1EMN C67 C68  SING Y N 72  
A1EMN C68 C69  DOUB Y N 73  
A1EMN C69 C62  SING Y N 74  
A1EMN C63 N70  SING N N 75  
A1EMN N70 S71  SING N N 76  
A1EMN S71 C72  SING N N 77  
A1EMN S71 O73  DOUB N N 78  
A1EMN S71 O74  DOUB N N 79  
A1EMN C72 C75  DOUB Y N 80  
A1EMN C75 C76  SING Y N 81  
A1EMN C76 C77  DOUB Y N 82  
A1EMN C77 C78  SING Y N 83  
A1EMN C78 C79  DOUB Y N 84  
A1EMN C79 C72  SING Y N 85  
A1EMN C77 O80  SING N N 86  
A1EMN O80 C81  SING N N 87  
A1EMN N70 C82  SING N N 88  
A1EMN C82 C83  SING N N 89  
A1EMN C83 N84  SING N N 90  
A1EMN C83 O85  DOUB N N 91  
A1EMN N57 C86  SING N N 92  
A1EMN C86 C87  SING N N 93  
A1EMN C87 N88  SING N N 94  
A1EMN C87 O89  DOUB N N 95  
A1EMN C38 C39  SING N N 96  
A1EMN C21 H211 SING N N 97  
A1EMN C22 H221 SING N N 98  
A1EMN C24 H241 SING N N 99  
A1EMN C26 H261 SING N N 100 
A1EMN C01 H011 SING N N 101 
A1EMN C02 H021 SING N N 102 
A1EMN C03 H031 SING N N 103 
A1EMN C06 H061 SING N N 104 
A1EMN C08 H081 SING N N 105 
A1EMN C09 H091 SING N N 106 
A1EMN C25 H251 SING N N 107 
A1EMN C27 H271 SING N N 108 
A1EMN C29 H291 SING N N 109 
A1EMN C30 H301 SING N N 110 
A1EMN C32 H321 SING N N 111 
A1EMN C32 H322 SING N N 112 
A1EMN C32 H323 SING N N 113 
A1EMN C35 H351 SING N N 114 
A1EMN C35 H352 SING N N 115 
A1EMN C37 H371 SING N N 116 
A1EMN C37 H372 SING N N 117 
A1EMN C38 H382 SING N N 118 
A1EMN C38 H381 SING N N 119 
A1EMN C42 H422 SING N N 120 
A1EMN C42 H421 SING N N 121 
A1EMN C46 H462 SING N N 122 
A1EMN C46 H461 SING N N 123 
A1EMN C51 H511 SING N N 124 
A1EMN C52 H521 SING N N 125 
A1EMN C54 H541 SING N N 126 
A1EMN C55 H551 SING N N 127 
A1EMN C64 H641 SING N N 128 
A1EMN C65 H651 SING N N 129 
A1EMN C66 H661 SING N N 130 
A1EMN C67 H671 SING N N 131 
A1EMN C68 H681 SING N N 132 
A1EMN C69 H691 SING N N 133 
A1EMN C75 H751 SING N N 134 
A1EMN C76 H761 SING N N 135 
A1EMN C78 H781 SING N N 136 
A1EMN C79 H791 SING N N 137 
A1EMN C81 H813 SING N N 138 
A1EMN C81 H811 SING N N 139 
A1EMN C81 H812 SING N N 140 
A1EMN C82 H821 SING N N 141 
A1EMN C82 H822 SING N N 142 
A1EMN C86 H862 SING N N 143 
A1EMN C86 H861 SING N N 144 
A1EMN N33 H331 SING N N 145 
A1EMN N40 H401 SING N N 146 
A1EMN N44 H442 SING N N 147 
A1EMN N44 H441 SING N N 148 
A1EMN N48 H481 SING N N 149 
A1EMN N48 H482 SING N N 150 
A1EMN N84 H841 SING N N 151 
A1EMN N84 H842 SING N N 152 
A1EMN N88 H881 SING N N 153 
A1EMN N88 H882 SING N N 154 
# 
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 
A1EMN InChI            InChI                1.06  "InChI=1S/C59H58N10O16S4/c1-84-40-18-26-44(27-19-40)88(80,81)68(36-56(62)72)52-32-30-50(46-8-3-5-10-48(46)52)66(34-54(60)70)86(76,77)42-22-14-38(15-23-42)64-58(74)12-7-13-59(75)65-39-16-24-43(25-17-39)87(78,79)67(35-55(61)71)51-31-33-53(49-11-6-4-9-47(49)51)69(37-57(63)73)89(82,83)45-28-20-41(85-2)21-29-45/h3-6,8-11,14-33H,7,12-13,34-37H2,1-2H3,(H2,60,70)(H2,61,71)(H2,62,72)(H2,63,73)(H,64,74)(H,65,75)" 
A1EMN InChIKey         InChI                1.06  IZASUGTYGOEXDI-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                            
A1EMN 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)CCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28"                                                                                                                                                                                                                                      
A1EMN SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28"                                                                                                                                                                                                                                      
A1EMN 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)CCCC(=O)Nc5ccc(cc5)S(=O)(=O)N(CC(=O)N)c6ccc(c7c6cccc7)N(CC(=O)N)S(=O)(=O)c8ccc(cc8)OC"                                                                                                                                                                                                                                              
A1EMN 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)CCCC(=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           A1EMN 
_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},~{N}'-bis[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]pentanediamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMN "Create component" 2025-02-28 PDBC 
A1EMN "Initial release"  2025-06-25 RCSB 
# 
