data_A1EHH
# 
_chem_comp.id                                    A1EHH 
_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-oxa-8-azaspiro[4.5]decan-8-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H44 N6 O9 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        792.921 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHH 
_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        9KVW 
_chem_comp.pdbx_subcomponent_list                ? 
_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 
A1EHH C01  C1  C 0 1 Y N N N N N 13.801 1.954  8.537  -5.329  3.087  -0.731 C01  A1EHH 1  
A1EHH C02  C2  C 0 1 Y N N N N N 14.512 1.095  7.690  -4.020  2.898  -0.405 C02  A1EHH 2  
A1EHH C03  C3  C 0 1 Y N N N N N 15.836 1.444  7.298  -3.533  1.596  -0.213 C03  A1EHH 3  
A1EHH C04  C4  C 0 1 Y N N N N N 16.587 0.565  6.426  -2.183  1.364  0.125  C04  A1EHH 4  
A1EHH C06  C5  C 0 1 N N N N N N 16.439 -2.015 6.289  -1.066  3.014  1.601  C06  A1EHH 5  
A1EHH C07  C6  C 0 1 N N N N N N 15.409 -2.658 7.199  0.010   2.229  2.305  C07  A1EHH 6  
A1EHH C11  C7  C 0 1 Y N N N N N 16.354 -0.486 3.015  0.993   2.183  -1.224 C11  A1EHH 7  
A1EHH C12  C8  C 0 1 Y N N N N N 16.749 -1.733 2.557  1.039   1.035  -1.993 C12  A1EHH 8  
A1EHH C13  C9  C 0 1 Y N N N N N 17.690 -1.794 1.527  2.227   0.343  -2.132 C13  A1EHH 9  
A1EHH C14  C10 C 0 1 Y N N N N N 18.195 -0.609 0.997  3.374   0.801  -1.499 C14  A1EHH 10 
A1EHH C16  C11 C 0 1 N N N N N N 19.339 0.242  -1.145 5.454   0.063  -0.611 C16  A1EHH 11 
A1EHH C18  C12 C 0 1 N N N N N N 20.470 -0.014 -2.181 6.799   -0.593 -0.794 C18  A1EHH 12 
A1EHH C19  C13 C 0 1 N N N N N N 20.197 0.651  -3.556 7.594   -0.497 0.509  C19  A1EHH 13 
A1EHH C21  C14 C 0 1 N N N N N N 19.772 0.541  -5.639 9.601   -1.276 1.616  C21  A1EHH 14 
A1EHH C22  C15 C 0 1 N N N N N N 19.080 -0.185 -6.786 10.886  -2.086 1.414  C22  A1EHH 15 
A1EHH C23  C16 C 0 1 N N N N N N 17.724 -0.478 -6.385 11.768  -1.385 0.387  C23  A1EHH 16 
A1EHH C24  C17 C 0 1 N N N N N N 16.674 0.743  -6.550 12.270  -0.041 0.936  C24  A1EHH 17 
A1EHH C26  C18 C 0 1 N N N N N N 16.114 -0.944 -7.962 14.131  -1.102 0.050  C26  A1EHH 18 
A1EHH C27  C19 C 0 1 N N N N N N 17.316 -1.466 -7.125 13.047  -2.209 0.135  C27  A1EHH 19 
A1EHH C28  C20 C 0 1 N N N N N N 17.581 -1.221 -5.143 11.010  -1.178 -0.920 C28  A1EHH 20 
A1EHH C29  C21 C 0 1 N N N N N N 18.355 -0.520 -4.020 9.722   -0.399 -0.641 C29  A1EHH 21 
A1EHH C30  C22 C 0 1 Y N N N N N 17.808 0.640  1.478  3.324   1.955  -0.728 C30  A1EHH 22 
A1EHH C31  C23 C 0 1 Y N N N N N 16.868 0.701  2.515  2.135   2.645  -0.597 C31  A1EHH 23 
A1EHH C34  C24 C 0 1 Y N N N N N 17.860 0.894  6.040  -1.737  0.074  0.306  C34  A1EHH 24 
A1EHH C35  C25 C 0 1 Y N N N N N 18.459 2.082  6.500  -2.602  -1.008 0.160  C35  A1EHH 25 
A1EHH C36  C26 C 0 1 Y N N N N N 17.791 2.920  7.368  -3.925  -0.814 -0.170 C36  A1EHH 26 
A1EHH C38  C27 C 0 1 N N N N N N 19.729 4.325  8.527  -4.871  -2.604 -1.601 C38  A1EHH 27 
A1EHH C39  C28 C 0 1 N N N N N N 19.769 3.784  9.951  -3.785  -3.646 -1.687 C39  A1EHH 28 
A1EHH C43  C29 C 0 1 Y N N N N N 18.994 5.317  5.316  -7.222  -1.554 0.905  C43  A1EHH 29 
A1EHH C44  C30 C 0 1 Y N N N N N 20.303 5.765  5.297  -8.287  -2.083 0.201  C44  A1EHH 30 
A1EHH C45  C31 C 0 1 Y N N N N N 21.051 5.618  4.138  -9.488  -1.403 0.148  C45  A1EHH 31 
A1EHH C46  C32 C 0 1 Y N N N N N 20.506 5.031  3.017  -9.625  -0.187 0.803  C46  A1EHH 32 
A1EHH C48  C33 C 0 1 N N N N N N 22.605 4.380  2.003  -11.863 -0.118 0.003  C48  A1EHH 33 
A1EHH C49  C34 C 0 1 Y N N N N N 19.186 4.571  3.057  -8.554  0.342  1.509  C49  A1EHH 34 
A1EHH C50  C35 C 0 1 Y N N N N N 18.432 4.708  4.221  -7.357  -0.345 1.563  C50  A1EHH 35 
A1EHH C53  C36 C 0 1 Y N N N N N 16.417 2.617  7.727  -4.413  0.496  -0.362 C53  A1EHH 36 
A1EHH C54  C37 C 0 1 Y N N N N N 15.677 3.482  8.593  -5.756  0.729  -0.698 C54  A1EHH 37 
A1EHH C55  C38 C 0 1 Y N N N N N 14.392 3.132  8.989  -6.194  2.006  -0.877 C55  A1EHH 38 
A1EHH N05  N1  N 0 1 N N N N N N 16.056 -0.677 5.842  -1.302  2.439  0.274  N05  A1EHH 39 
A1EHH N09  N2  N 0 1 N N N N N N 14.046 -2.158 7.196  0.318   2.508  3.587  N09  A1EHH 40 
A1EHH N15  N3  N 0 1 N N N N N N 19.214 -0.726 -0.070 4.577   0.100  -1.634 N15  A1EHH 41 
A1EHH N20  N4  N 0 1 N N N N N N 19.704 -0.139 -4.371 8.905   -1.136 0.331  N20  A1EHH 42 
A1EHH N37  N5  N 0 1 N N N N N N 18.508 4.130  7.727  -4.780  -1.910 -0.314 N37  A1EHH 43 
A1EHH N41  N6  N 0 1 N N N N N N 20.334 2.461  10.188 -3.598  -4.331 -2.833 N41  A1EHH 44 
A1EHH O08  O1  O 0 1 N N N N N N 15.723 -3.572 7.882  0.598   1.345  1.719  O08  A1EHH 45 
A1EHH O17  O2  O 0 1 N N N N N N 18.614 1.165  -1.248 5.161   0.558  0.457  O17  A1EHH 46 
A1EHH O25  O3  O 0 1 N N N N N N 16.070 0.547  -7.705 13.703  -0.133 1.032  O25  A1EHH 47 
A1EHH O32  O4  O 0 1 N N N N N N 14.347 0.810  4.255  -0.176  4.399  -0.716 O32  A1EHH 48 
A1EHH O33  O5  O 0 1 N N N N N N 14.137 -1.511 4.160  -1.317  2.723  -2.177 O33  A1EHH 49 
A1EHH O40  O6  O 0 1 N N N N N N 19.362 4.420  10.860 -3.080  -3.869 -0.725 O40  A1EHH 50 
A1EHH O47  O7  O 0 1 N N N N N N 21.311 4.907  1.839  -10.804 0.487  0.748  O47  A1EHH 51 
A1EHH O51  O8  O 0 1 N N N N N N 18.424 6.740  7.597  -5.023  -1.975 2.141  O51  A1EHH 52 
A1EHH O52  O9  O 0 1 N N N N N N 16.620 5.625  6.591  -5.995  -3.790 0.725  O52  A1EHH 53 
A1EHH S10  S1  S 0 1 N N N N N N 15.105 -0.426 4.366  -0.524  3.062  -1.048 S10  A1EHH 54 
A1EHH S42  S2  S 0 1 N N N N N N 18.049 5.530  6.851  -5.691  -2.424 0.970  S42  A1EHH 55 
A1EHH H011 H1  H 0 0 N N N N N N 12.795 1.704  8.840  -5.703  4.091  -0.873 H011 A1EHH 56 
A1EHH H021 H2  H 0 0 N N N N N N 14.062 0.179  7.338  -3.361  3.747  -0.296 H021 A1EHH 57 
A1EHH H061 H3  H 0 0 N N N N N N 16.572 -2.655 5.404  -1.987  2.972  2.184  H061 A1EHH 58 
A1EHH H062 H4  H 0 0 N N N N N N 17.391 -1.942 6.835  -0.749  4.052  1.496  H062 A1EHH 59 
A1EHH H121 H5  H 0 0 N N N N N N 16.339 -2.635 2.986  0.146   0.679  -2.485 H121 A1EHH 60 
A1EHH H131 H6  H 0 0 N N N N N N 18.022 -2.748 1.146  2.262   -0.554 -2.733 H131 A1EHH 61 
A1EHH H182 H7  H 0 0 N N N N N N 20.569 -1.099 -2.330 6.659   -1.641 -1.059 H182 A1EHH 62 
A1EHH H181 H8  H 0 0 N N N N N N 21.411 0.388  -1.778 7.344   -0.087 -1.591 H181 A1EHH 63 
A1EHH H191 H9  H 0 0 N N N N N N 21.147 1.029  -3.961 7.734   0.551  0.774  H191 A1EHH 64 
A1EHH H192 H10 H 0 0 N N N N N N 19.500 1.490  -3.411 7.049   -1.003 1.306  H192 A1EHH 65 
A1EHH H211 H11 H 0 0 N N N N N N 20.832 0.669  -5.904 8.955   -1.792 2.326  H211 A1EHH 66 
A1EHH H212 H12 H 0 0 N N N N N N 19.301 1.529  -5.524 9.851   -0.289 2.003  H212 A1EHH 67 
A1EHH H222 H13 H 0 0 N N N N N N 19.613 -1.121 -7.009 11.421  -2.162 2.361  H222 A1EHH 68 
A1EHH H221 H14 H 0 0 N N N N N N 19.073 0.455  -7.681 10.634  -3.084 1.057  H221 A1EHH 69 
A1EHH H242 H15 H 0 0 N N N N N N 17.205 1.706  -6.555 11.994  0.764  0.255  H242 A1EHH 70 
A1EHH H241 H16 H 0 0 N N N N N N 15.942 0.732  -5.729 11.840  0.141  1.921  H241 A1EHH 71 
A1EHH H261 H17 H 0 0 N N N N N N 15.179 -1.420 -7.633 15.111  -1.503 0.310  H261 A1EHH 72 
A1EHH H262 H18 H 0 0 N N N N N N 16.272 -1.147 -9.032 14.148  -0.657 -0.945 H262 A1EHH 73 
A1EHH H271 H19 H 0 0 N N N N N N 16.997 -2.306 -6.491 13.245  -2.885 0.967  H271 A1EHH 74 
A1EHH H272 H20 H 0 0 N N N N N N 18.125 -1.797 -7.793 12.978  -2.758 -0.804 H272 A1EHH 75 
A1EHH H281 H21 H 0 0 N N N N N N 16.516 -1.276 -4.872 11.633  -0.616 -1.616 H281 A1EHH 76 
A1EHH H282 H22 H 0 0 N N N N N N 17.978 -2.238 -5.279 10.763  -2.147 -1.354 H282 A1EHH 77 
A1EHH H291 H23 H 0 0 N N N N N N 17.803 0.389  -3.738 9.971   0.582  -0.237 H291 A1EHH 78 
A1EHH H292 H24 H 0 0 N N N N N N 18.404 -1.202 -3.158 9.162   -0.278 -1.569 H292 A1EHH 79 
A1EHH H301 H25 H 0 0 N N N N N N 18.225 1.544  1.059  4.215   2.314  -0.234 H301 A1EHH 80 
A1EHH H311 H26 H 0 0 N N N N N N 16.550 1.652  2.916  2.095   3.543  0.003  H311 A1EHH 81 
A1EHH H341 H27 H 0 0 N N N N N N 18.407 0.238  5.379  -0.703  -0.102 0.565  H341 A1EHH 82 
A1EHH H351 H28 H 0 0 N N N N N N 19.454 2.340  6.169  -2.230  -2.011 0.307  H351 A1EHH 83 
A1EHH H382 H29 H 0 0 N N N N N N 20.555 3.849  7.977  -4.749  -1.885 -2.411 H382 A1EHH 84 
A1EHH H381 H30 H 0 0 N N N N N N 19.906 5.409  8.588  -5.845  -3.086 -1.686 H381 A1EHH 85 
A1EHH H441 H31 H 0 0 N N N N N N 20.737 6.223  6.173  -8.180  -3.029 -0.309 H441 A1EHH 86 
A1EHH H451 H32 H 0 0 N N N N N N 22.073 5.968  4.114  -10.320 -1.816 -0.402 H451 A1EHH 87 
A1EHH H483 H33 H 0 0 N N N N N N 23.111 4.339  1.027  -11.550 -0.247 -1.033 H483 A1EHH 88 
A1EHH H482 H34 H 0 0 N N N N N N 23.179 5.023  2.687  -12.101 -1.090 0.434  H482 A1EHH 89 
A1EHH H481 H35 H 0 0 N N N N N N 22.537 3.366  2.423  -12.744 0.522  0.040  H481 A1EHH 90 
A1EHH H491 H36 H 0 0 N N N N N N 18.750 4.109  2.184  -8.658  1.288  2.020  H491 A1EHH 91 
A1EHH H501 H37 H 0 0 N N N N N N 17.418 4.340  4.261  -6.523  0.066  2.113  H501 A1EHH 92 
A1EHH H541 H38 H 0 0 N N N N N N 16.116 4.406  8.939  -6.438  -0.101 -0.814 H541 A1EHH 93 
A1EHH H551 H39 H 0 0 N N N N N N 13.844 3.781  9.656  -7.229  2.182  -1.131 H551 A1EHH 94 
A1EHH H091 H40 H 0 0 N N N N N N 13.355 -2.587 7.778  -0.152  3.214  4.056  H091 A1EHH 95 
A1EHH H092 H41 H 0 0 N N N N N N 13.798 -1.385 6.612  1.011   2.002  4.041  H092 A1EHH 96 
A1EHH H151 H42 H 0 0 N N N N N N 19.842 -1.504 -0.050 4.780   -0.361 -2.463 H151 A1EHH 97 
A1EHH H411 H44 H 0 0 N N N N N N 20.376 2.095  11.117 -4.161  -4.153 -3.602 H411 A1EHH 98 
A1EHH H412 H45 H 0 0 N N N N N N 20.679 1.920  9.421  -2.899  -5.001 -2.888 H412 A1EHH 99 
# 
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 
A1EHH C26 O25  SING N N 1   
A1EHH C26 C27  SING N N 2   
A1EHH O25 C24  SING N N 3   
A1EHH C27 C23  SING N N 4   
A1EHH C22 C23  SING N N 5   
A1EHH C22 C21  SING N N 6   
A1EHH C24 C23  SING N N 7   
A1EHH C23 C28  SING N N 8   
A1EHH C21 N20  SING N N 9   
A1EHH C28 C29  SING N N 10  
A1EHH N20 C29  SING N N 11  
A1EHH N20 C19  SING N N 12  
A1EHH C19 C18  SING N N 13  
A1EHH C18 C16  SING N N 14  
A1EHH O17 C16  DOUB N N 15  
A1EHH C16 N15  SING N N 16  
A1EHH N15 C14  SING N N 17  
A1EHH C14 C30  DOUB Y N 18  
A1EHH C14 C13  SING Y N 19  
A1EHH C30 C31  SING Y N 20  
A1EHH C13 C12  DOUB Y N 21  
A1EHH O47 C48  SING N N 22  
A1EHH O47 C46  SING N N 23  
A1EHH C31 C11  DOUB Y N 24  
A1EHH C12 C11  SING Y N 25  
A1EHH C11 S10  SING N N 26  
A1EHH C46 C49  DOUB Y N 27  
A1EHH C46 C45  SING Y N 28  
A1EHH C49 C50  SING Y N 29  
A1EHH C45 C44  DOUB Y N 30  
A1EHH O33 S10  DOUB N N 31  
A1EHH C50 C43  DOUB Y N 32  
A1EHH O32 S10  DOUB N N 33  
A1EHH S10 N05  SING N N 34  
A1EHH C44 C43  SING Y N 35  
A1EHH C43 S42  SING N N 36  
A1EHH N05 C06  SING N N 37  
A1EHH N05 C04  SING N N 38  
A1EHH C34 C04  DOUB Y N 39  
A1EHH C34 C35  SING Y N 40  
A1EHH C06 C07  SING N N 41  
A1EHH C04 C03  SING Y N 42  
A1EHH C35 C36  DOUB Y N 43  
A1EHH O52 S42  DOUB N N 44  
A1EHH S42 O51  DOUB N N 45  
A1EHH S42 N37  SING N N 46  
A1EHH N09 C07  SING N N 47  
A1EHH C07 O08  DOUB N N 48  
A1EHH C03 C02  DOUB Y N 49  
A1EHH C03 C53  SING Y N 50  
A1EHH C36 C53  SING Y N 51  
A1EHH C36 N37  SING N N 52  
A1EHH C02 C01  SING Y N 53  
A1EHH C53 C54  DOUB Y N 54  
A1EHH N37 C38  SING N N 55  
A1EHH C38 C39  SING N N 56  
A1EHH C01 C55  DOUB Y N 57  
A1EHH C54 C55  SING Y N 58  
A1EHH C39 N41  SING N N 59  
A1EHH C39 O40  DOUB N N 60  
A1EHH C01 H011 SING N N 61  
A1EHH C02 H021 SING N N 62  
A1EHH C06 H061 SING N N 63  
A1EHH C06 H062 SING N N 64  
A1EHH C12 H121 SING N N 65  
A1EHH C13 H131 SING N N 66  
A1EHH C18 H182 SING N N 67  
A1EHH C18 H181 SING N N 68  
A1EHH C19 H191 SING N N 69  
A1EHH C19 H192 SING N N 70  
A1EHH C21 H211 SING N N 71  
A1EHH C21 H212 SING N N 72  
A1EHH C22 H222 SING N N 73  
A1EHH C22 H221 SING N N 74  
A1EHH C24 H242 SING N N 75  
A1EHH C24 H241 SING N N 76  
A1EHH C26 H261 SING N N 77  
A1EHH C26 H262 SING N N 78  
A1EHH C27 H271 SING N N 79  
A1EHH C27 H272 SING N N 80  
A1EHH C28 H281 SING N N 81  
A1EHH C28 H282 SING N N 82  
A1EHH C29 H291 SING N N 83  
A1EHH C29 H292 SING N N 84  
A1EHH C30 H301 SING N N 85  
A1EHH C31 H311 SING N N 86  
A1EHH C34 H341 SING N N 87  
A1EHH C35 H351 SING N N 88  
A1EHH C38 H382 SING N N 89  
A1EHH C38 H381 SING N N 90  
A1EHH C44 H441 SING N N 91  
A1EHH C45 H451 SING N N 92  
A1EHH C48 H483 SING N N 93  
A1EHH C48 H482 SING N N 94  
A1EHH C48 H481 SING N N 95  
A1EHH C49 H491 SING N N 96  
A1EHH C50 H501 SING N N 97  
A1EHH C54 H541 SING N N 98  
A1EHH C55 H551 SING N N 99  
A1EHH N09 H091 SING N N 100 
A1EHH N09 H092 SING N N 101 
A1EHH N15 H151 SING N N 102 
A1EHH N41 H411 SING N N 103 
A1EHH N41 H412 SING N N 104 
# 
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 
A1EHH InChI            InChI                1.06  "InChI=1S/C38H44N6O9S2/c1-52-28-8-12-30(13-9-28)55(50,51)44(25-36(40)46)34-15-14-33(31-4-2-3-5-32(31)34)43(24-35(39)45)54(48,49)29-10-6-27(7-11-29)41-37(47)16-20-42-21-17-38(18-22-42)19-23-53-26-38/h2-15H,16-26H2,1H3,(H2,39,45)(H2,40,46)(H,41,47)" 
A1EHH InChIKey         InChI                1.06  ODOXLPYUODJKBR-UHFFFAOYSA-N                                                                                                                                                                                                                             
A1EHH 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)CCN4CCC5(CCOC5)CC4)cc3)c6ccccc26"                                                                                                                                              
A1EHH SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CCOC5)CC4)cc3)c6ccccc26"                                                                                                                                              
A1EHH 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)CCN5CCC6(CC5)CCOC6"                                                                                                                                                  
A1EHH 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)CCN5CCC6(CC5)CCOC6"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EHH 
_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-oxa-8-azaspiro[4.5]decan-8-yl)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 
A1EHH "Create component" 2024-12-10 PDBC 
A1EHH "Initial release"  2025-12-10 RCSB 
# 
