data_A1EC8
# 
_chem_comp.id                                    A1EC8 
_chem_comp.name                                  "~{N}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H73 N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1246303-04-7 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-11 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        744.059 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EC8 
_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        9JU6 
_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 
A1EC8 C10 C1  C 0  1 N N R N N N 166.045 158.849 170.130 4.529   -8.818  0.166  C10 A1EC8 1   
A1EC8 C11 C2  C 0  1 N N N N N N 167.143 159.622 172.229 6.424   -8.815  -1.462 C11 A1EC8 2   
A1EC8 C12 C3  C 0  1 Y N N N N N 168.074 158.415 153.419 -12.975 2.563   -0.316 C12 A1EC8 3   
A1EC8 C01 C4  C 0  1 Y N N N N N 168.509 158.335 151.035 -14.073 3.739   1.483  C01 A1EC8 4   
A1EC8 C02 C5  C 0  1 Y N N N N N 167.688 158.707 152.106 -13.061 2.903   1.004  C02 A1EC8 5   
A1EC8 C03 C6  C 0  1 N N N N N N 165.231 158.747 156.028 -9.960  0.332   -0.580 C03 A1EC8 6   
A1EC8 C04 C7  C 0  1 N N N N N N 163.974 158.051 158.186 -7.921  -1.094  -0.348 C04 A1EC8 7   
A1EC8 C05 C8  C 0  1 N N N N N N 164.054 156.904 160.497 -5.882  -2.519  -0.116 C05 A1EC8 8   
A1EC8 C06 C9  C 0  1 N N N N N N 166.525 157.523 160.815 -3.843  -3.944  0.116  C06 A1EC8 9   
A1EC8 C07 C10 C 0  1 N N N N N N 167.096 157.366 163.327 -1.804  -5.369  0.348  C07 A1EC8 10  
A1EC8 C08 C11 C 0  1 N N N N N N 167.621 157.501 165.843 0.235   -6.794  0.580  C08 A1EC8 11  
A1EC8 C09 C12 C 0  1 N N N N N N 167.069 158.889 167.967 2.259   -8.206  0.824  C09 A1EC8 12  
A1EC8 C13 C13 C 0  1 N N N N N N 164.134 157.841 156.643 -8.924  -0.215  0.404  C13 A1EC8 13  
A1EC8 C14 C14 C 0  1 N N N N N N 164.339 156.777 158.984 -6.885  -1.641  0.636  C14 A1EC8 14  
A1EC8 C15 C15 C 0  1 N N N N N N 165.067 157.809 161.213 -4.846  -3.066  0.868  C15 A1EC8 15  
A1EC8 C16 C16 C 0  1 N N N N N N 167.529 157.891 161.925 -2.807  -4.491  1.100  C16 A1EC8 16  
A1EC8 C17 C17 C 0  1 N N N N N N 168.195 157.545 164.404 -0.768  -5.916  1.332  C17 A1EC8 17  
A1EC8 C18 C18 C 0  1 N N N N N N 167.526 158.908 166.482 1.271   -7.341  1.564  C18 A1EC8 18  
A1EC8 C19 C19 C 0  1 N N S N N N 166.055 159.934 171.207 5.406   -7.940  -0.728 C19 A1EC8 19  
A1EC8 C20 C20 C 0  1 Y N N N N N 169.711 157.669 151.273 -15.030 4.266   0.680  C20 A1EC8 20  
A1EC8 C21 C21 C 0  1 N N N N N N 166.021 158.046 154.880 -10.963 1.210   0.171  C21 A1EC8 21  
A1EC8 C22 C22 C 0  1 N N N N N N 167.317 158.927 169.294 3.542   -7.953  0.906  C22 A1EC8 22  
A1EC8 C23 C23 C 0  1 Y N N N N N 170.101 157.375 152.611 -15.036 3.973   -0.696 C23 A1EC8 23  
A1EC8 C24 C24 C 0  1 Y N N N N N 169.302 157.741 153.654 -13.971 3.093   -1.240 C24 A1EC8 24  
A1EC8 C25 C25 C 0  1 N N N N N N 162.128 165.437 158.861 15.987  13.197  0.444  C25 A1EC8 25  
A1EC8 C26 C26 C 0  1 N N N N N N 161.197 166.168 161.196 14.895  10.950  0.438  C26 A1EC8 26  
A1EC8 C27 C27 C 0  1 N N N N N N 158.740 165.365 161.527 13.803  8.703   0.433  C27 A1EC8 27  
A1EC8 C28 C28 C 0  1 N N N N N N 157.664 165.213 163.832 12.711  6.456   0.427  C28 A1EC8 28  
A1EC8 C29 C29 C 0  1 N N N N N N 158.601 165.908 166.118 11.619  4.208   0.421  C29 A1EC8 29  
A1EC8 C30 C30 C 0  1 N N N N N N 158.886 164.919 168.503 10.527  1.961   0.415  C30 A1EC8 30  
A1EC8 C31 C31 C 0  1 N N N N N N 158.400 163.430 170.594 9.435   -0.286  0.410  C31 A1EC8 31  
A1EC8 C32 C32 C 0  1 N N N N N N 160.464 162.650 171.944 8.343   -2.533  0.404  C32 A1EC8 32  
A1EC8 C33 C33 C 0  1 N N N N N N 162.462 161.113 172.440 7.251   -4.780  0.398  C33 A1EC8 33  
A1EC8 C34 C34 C 0  1 N N N N N N 163.844 161.108 171.727 6.525   -5.793  -0.449 C34 A1EC8 34  
A1EC8 C35 C35 C 0  1 N N N N N N 162.157 166.524 159.996 15.250  12.169  -0.416 C35 A1EC8 35  
A1EC8 C36 C36 C 0  1 N N N N N N 160.086 165.125 160.788 14.158  9.922   -0.422 C36 A1EC8 36  
A1EC8 C37 C37 C 0  1 N N N N N N 158.927 165.559 163.043 13.066  7.674   -0.427 C37 A1EC8 37  
A1EC8 C38 C38 C 0  1 N N N N N N 157.483 166.111 165.064 11.974  5.427   -0.433 C38 A1EC8 38  
A1EC8 C39 C39 C 0  1 N N N N N N 158.329 164.701 167.058 10.882  3.180   -0.439 C39 A1EC8 39  
A1EC8 C40 C40 C 0  1 N N N N N N 157.846 164.521 169.610 9.790   0.933   -0.445 C40 A1EC8 40  
A1EC8 C41 C41 C 0  1 N N N N N N 159.950 163.506 170.766 8.698   -1.314  -0.451 C41 A1EC8 41  
A1EC8 C42 C42 C 0  1 N N N N N N 161.302 161.442 171.473 7.606   -3.562  -0.456 C42 A1EC8 42  
A1EC8 N45 N1  N 0  1 N N N N N N 167.226 158.805 154.551 -11.955 1.733   -0.770 N45 A1EC8 43  
A1EC8 N46 N2  N 1  1 N N N N N N 170.573 157.273 150.174 -16.074 5.145   1.253  N46 A1EC8 44  
A1EC8 N49 N3  N 0  1 N N N N N N 164.751 159.953 171.877 6.112   -6.955  0.095  N49 A1EC8 45  
A1EC8 N50 N4  N 0  1 Y N N N N N 171.194 156.754 153.127 -15.740 4.264   -1.762 N50 A1EC8 46  
A1EC8 N51 N5  N 0  1 Y N N N N N 169.901 157.345 154.808 -14.258 3.040   -2.513 N51 A1EC8 47  
A1EC8 O43 O1  O 0  1 N N N N N N 165.969 157.599 170.741 3.823   -9.764  -0.640 O43 A1EC8 48  
A1EC8 O44 O2  O 0  1 N N N N N N 171.030 158.228 149.259 -16.073 5.394   2.445  O44 A1EC8 49  
A1EC8 O47 O3  O 0  1 N N N N N N 166.675 159.996 173.508 7.176   -9.570  -0.510 O47 A1EC8 50  
A1EC8 O48 O4  O -1 1 N N N N N N 170.891 156.147 150.050 -16.934 5.619   0.533  O48 A1EC8 51  
A1EC8 O52 O5  O 0  1 Y N N N N N 171.072 156.735 154.485 -15.248 3.711   -2.726 O52 A1EC8 52  
A1EC8 O53 O6  O 0  1 N N N N N N 164.170 162.040 171.055 6.312   -5.563  -1.621 O53 A1EC8 53  
A1EC8 H1  H1  H 0  1 N N N N N N 165.178 159.012 169.472 5.157   -9.348  0.883  H1  A1EC8 54  
A1EC8 H2  H2  H 0  1 N N N N N N 167.367 158.545 172.216 5.902   -9.496  -2.134 H2  A1EC8 55  
A1EC8 H3  H3  H 0  1 N N N N N N 168.054 160.189 171.986 7.099   -8.182  -2.038 H3  A1EC8 56  
A1EC8 H4  H4  H 0  1 N N N N N N 168.211 158.564 150.023 -14.091 3.978   2.536  H4  A1EC8 57  
A1EC8 H5  H5  H 0  1 N N N N N N 166.756 159.220 151.919 -12.328 2.515   1.696  H5  A1EC8 58  
A1EC8 H6  H6  H 0  1 N N N N N N 165.939 159.029 156.821 -9.458  0.925   -1.344 H6  A1EC8 59  
A1EC8 H7  H7  H 0  1 N N N N N N 164.754 159.652 155.624 -10.486 -0.498  -1.052 H7  A1EC8 60  
A1EC8 H8  H8  H 0  1 N N N N N N 164.635 158.871 158.504 -8.447  -1.923  -0.820 H8  A1EC8 61  
A1EC8 H9  H9  H 0  1 N N N N N N 162.929 158.318 158.402 -7.419  -0.500  -1.112 H9  A1EC8 62  
A1EC8 H10 H10 H 0  1 N N N N N N 163.047 157.326 160.632 -6.408  -3.348  -0.588 H10 A1EC8 63  
A1EC8 H11 H11 H 0  1 N N N N N N 164.095 155.902 160.949 -5.380  -1.925  -0.880 H11 A1EC8 64  
A1EC8 H12 H12 H 0  1 N N N N N N 166.625 156.450 160.592 -4.369  -4.773  -0.356 H12 A1EC8 65  
A1EC8 H13 H13 H 0  1 N N N N N N 166.765 158.108 159.915 -3.341  -3.350  -0.648 H13 A1EC8 66  
A1EC8 H14 H14 H 0  1 N N N N N N 166.199 157.917 163.646 -2.330  -6.199  -0.124 H14 A1EC8 67  
A1EC8 H15 H15 H 0  1 N N N N N N 166.858 156.295 163.243 -1.302  -4.775  -0.415 H15 A1EC8 68  
A1EC8 H16 H16 H 0  1 N N N N N N 166.614 157.060 165.809 -0.291  -7.624  0.108  H16 A1EC8 69  
A1EC8 H17 H17 H 0  1 N N N N N N 168.275 156.873 166.466 0.737   -6.200  -0.183 H17 A1EC8 70  
A1EC8 H18 H18 H 0  1 N N N N N N 165.995 158.798 167.906 1.909   -9.034  0.225  H18 A1EC8 71  
A1EC8 H20 H20 H 0  1 N N N N N N 163.175 158.069 156.155 -8.398  0.614   0.876  H20 A1EC8 72  
A1EC8 H21 H21 H 0  1 N N N N N N 164.400 156.790 156.456 -9.426  -0.809  1.167  H21 A1EC8 73  
A1EC8 H22 H22 H 0  1 N N N N N N 163.752 155.936 158.587 -6.359  -0.811  1.108  H22 A1EC8 74  
A1EC8 H23 H23 H 0  1 N N N N N N 165.411 156.573 158.846 -7.387  -2.234  1.400  H23 A1EC8 75  
A1EC8 H24 H24 H 0  1 N N N N N N 164.836 158.856 160.966 -4.320  -2.236  1.340  H24 A1EC8 76  
A1EC8 H25 H25 H 0  1 N N N N N N 164.965 157.658 162.298 -5.348  -3.660  1.632  H25 A1EC8 77  
A1EC8 H26 H26 H 0  1 N N N N N N 168.507 157.456 161.673 -2.281  -3.661  1.572  H26 A1EC8 78  
A1EC8 H27 H27 H 0  1 N N N N N N 167.616 158.987 161.971 -3.309  -5.085  1.864  H27 A1EC8 79  
A1EC8 H28 H28 H 0  1 N N N N N N 168.934 156.738 164.293 -0.242  -5.086  1.804  H28 A1EC8 80  
A1EC8 H29 H29 H 0  1 N N N N N N 168.687 158.516 164.249 -1.270  -6.510  2.096  H29 A1EC8 81  
A1EC8 H30 H30 H 0  1 N N N N N N 168.518 159.381 166.430 1.797   -6.511  2.036  H30 A1EC8 82  
A1EC8 H31 H31 H 0  1 N N N N N N 166.804 159.504 165.904 0.769   -7.935  2.328  H31 A1EC8 83  
A1EC8 H32 H32 H 0  1 N N N N N N 166.259 160.910 170.741 4.780   -7.423  -1.456 H32 A1EC8 84  
A1EC8 H33 H33 H 0  1 N N N N N N 165.381 157.979 153.988 -11.465 0.616   0.935  H33 A1EC8 85  
A1EC8 H34 H34 H 0  1 N N N N N N 166.307 157.034 155.203 -10.437 2.039   0.644  H34 A1EC8 86  
A1EC8 H35 H35 H 0  1 N N N N N N 168.308 159.004 169.716 3.891   -7.125  1.505  H35 A1EC8 87  
A1EC8 H37 H37 H 0  1 N N N N N N 162.812 165.733 158.052 16.240  14.066  -0.164 H37 A1EC8 88  
A1EC8 H38 H38 H 0  1 N N N N N N 162.445 164.468 159.273 15.346  13.507  1.270  H38 A1EC8 89  
A1EC8 H39 H39 H 0  1 N N N N N N 161.106 165.349 158.463 16.900  12.753  0.840  H39 A1EC8 90  
A1EC8 H40 H40 H 0  1 N N N N N N 161.797 165.743 162.014 15.808  10.505  0.834  H40 A1EC8 91  
A1EC8 H41 H41 H 0  1 N N N N N N 160.706 167.090 161.541 14.254  11.259  1.264  H41 A1EC8 92  
A1EC8 H42 H42 H 0  1 N N N N N N 158.265 166.266 161.112 14.716  8.258   0.828  H42 A1EC8 93  
A1EC8 H43 H43 H 0  1 N N N N N N 158.086 164.496 161.360 13.162  9.012   1.258  H43 A1EC8 94  
A1EC8 H44 H44 H 0  1 N N N N N N 156.791 165.335 163.174 13.624  6.011   0.823  H44 A1EC8 95  
A1EC8 H45 H45 H 0  1 N N N N N N 157.730 164.166 164.164 12.070  6.765   1.253  H45 A1EC8 96  
A1EC8 H46 H46 H 0  1 N N N N N N 159.552 165.737 165.593 12.532  3.764   0.817  H46 A1EC8 97  
A1EC8 H47 H47 H 0  1 N N N N N N 158.678 166.819 166.729 10.978  4.518   1.247  H47 A1EC8 98  
A1EC8 H48 H48 H 0  1 N N N N N N 159.790 164.305 168.630 11.440  1.517   0.811  H48 A1EC8 99  
A1EC8 H49 H49 H 0  1 N N N N N N 159.144 165.981 168.626 9.886   2.271   1.241  H49 A1EC8 100 
A1EC8 H50 H50 H 0  1 N N N N N N 157.929 163.572 171.578 10.348  -0.731  0.805  H50 A1EC8 101 
A1EC8 H51 H51 H 0  1 N N N N N N 158.138 162.436 170.202 8.794   0.023   1.235  H51 A1EC8 102 
A1EC8 H52 H52 H 0  1 N N N N N N 161.088 163.281 172.593 9.256   -2.978  0.799  H52 A1EC8 103 
A1EC8 H53 H53 H 0  1 N N N N N N 159.600 162.279 172.515 7.702   -2.224  1.229  H53 A1EC8 104 
A1EC8 H54 H54 H 0  1 N N N N N N 162.480 161.868 173.240 6.610   -4.471  1.224  H54 A1EC8 105 
A1EC8 H55 H55 H 0  1 N N N N N N 162.286 160.119 172.877 8.164   -5.225  0.794  H55 A1EC8 106 
A1EC8 H56 H56 H 0  1 N N N N N N 163.185 166.607 160.379 14.337  12.613  -0.812 H56 A1EC8 107 
A1EC8 H57 H57 H 0  1 N N N N N N 161.846 167.489 159.569 15.891  11.859  -1.241 H57 A1EC8 108 
A1EC8 H58 H58 H 0  1 N N N N N N 159.912 165.202 159.705 13.245  10.366  -0.817 H58 A1EC8 109 
A1EC8 H59 H59 H 0  1 N N N N N N 160.446 164.114 161.031 14.799  9.612   -1.247 H59 A1EC8 110 
A1EC8 H60 H60 H 0  1 N N N N N N 159.746 164.909 163.384 12.153  8.119   -0.823 H60 A1EC8 111 
A1EC8 H61 H61 H 0  1 N N N N N N 159.188 166.610 163.236 13.707  7.365   -1.253 H61 A1EC8 112 
A1EC8 H62 H62 H 0  1 N N N N N N 157.492 167.162 164.739 11.061  5.872   -0.829 H62 A1EC8 113 
A1EC8 H63 H63 H 0  1 N N N N N N 156.514 165.880 165.529 12.615  5.118   -1.259 H63 A1EC8 114 
A1EC8 H64 H64 H 0  1 N N N N N N 157.242 164.543 167.121 9.969   3.625   -0.835 H64 A1EC8 115 
A1EC8 H65 H65 H 0  1 N N N N N N 158.806 163.807 166.629 11.523  2.871   -1.265 H65 A1EC8 116 
A1EC8 H66 H66 H 0  1 N N N N N N 157.587 165.419 170.190 8.877   1.378   -0.840 H66 A1EC8 117 
A1EC8 H67 H67 H 0  1 N N N N N N 156.943 164.128 169.120 10.431  0.623   -1.270 H67 A1EC8 118 
A1EC8 H68 H68 H 0  1 N N N N N N 160.424 163.150 169.840 7.785   -0.870  -0.846 H68 A1EC8 119 
A1EC8 H69 H69 H 0  1 N N N N N N 160.233 164.554 170.943 9.339   -1.624  -1.276 H69 A1EC8 120 
A1EC8 H70 H70 H 0  1 N N N N N N 160.644 160.563 171.400 6.693   -3.117  -0.852 H70 A1EC8 121 
A1EC8 H71 H71 H 0  1 N N N N N N 161.722 161.669 170.482 8.247   -3.871  -1.282 H71 A1EC8 122 
A1EC8 H72 H72 H 0  1 N N N N N N 167.808 158.783 155.364 -11.901 1.502   -1.711 H72 A1EC8 123 
A1EC8 H73 H73 H 0  1 N N N N N N 164.473 159.176 172.441 6.282   -7.139  1.032  H73 A1EC8 124 
A1EC8 H74 H74 H 0  1 N N N N N N 165.177 157.549 171.263 3.309   -9.366  -1.355 H74 A1EC8 125 
A1EC8 H75 H75 H 0  1 N N N N N N 167.342 159.808 174.157 7.843   -10.149 -0.905 H75 A1EC8 126 
# 
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 
A1EC8 O44 N46 DOUB N N 1   
A1EC8 O48 N46 SING N N 2   
A1EC8 N46 C20 SING N N 3   
A1EC8 C01 C20 DOUB Y N 4   
A1EC8 C01 C02 SING Y N 5   
A1EC8 C20 C23 SING Y N 6   
A1EC8 C02 C12 DOUB Y N 7   
A1EC8 C23 N50 DOUB Y N 8   
A1EC8 C23 C24 SING Y N 9   
A1EC8 N50 O52 SING Y N 10  
A1EC8 C12 C24 SING Y N 11  
A1EC8 C12 N45 SING N N 12  
A1EC8 C24 N51 DOUB Y N 13  
A1EC8 O52 N51 SING Y N 14  
A1EC8 N45 C21 SING N N 15  
A1EC8 C21 C03 SING N N 16  
A1EC8 C03 C13 SING N N 17  
A1EC8 C13 C04 SING N N 18  
A1EC8 C04 C14 SING N N 19  
A1EC8 C25 C35 SING N N 20  
A1EC8 C14 C05 SING N N 21  
A1EC8 C35 C26 SING N N 22  
A1EC8 C05 C15 SING N N 23  
A1EC8 C36 C26 SING N N 24  
A1EC8 C36 C27 SING N N 25  
A1EC8 C06 C15 SING N N 26  
A1EC8 C06 C16 SING N N 27  
A1EC8 C27 C37 SING N N 28  
A1EC8 C16 C07 SING N N 29  
A1EC8 C37 C28 SING N N 30  
A1EC8 C07 C17 SING N N 31  
A1EC8 C28 C38 SING N N 32  
A1EC8 C17 C08 SING N N 33  
A1EC8 C38 C29 SING N N 34  
A1EC8 C08 C18 SING N N 35  
A1EC8 C29 C39 SING N N 36  
A1EC8 C18 C09 SING N N 37  
A1EC8 C39 C30 SING N N 38  
A1EC8 C09 C22 DOUB N E 39  
A1EC8 C30 C40 SING N N 40  
A1EC8 C22 C10 SING N N 41  
A1EC8 C40 C31 SING N N 42  
A1EC8 C10 O43 SING N N 43  
A1EC8 C10 C19 SING N N 44  
A1EC8 C31 C41 SING N N 45  
A1EC8 C41 C32 SING N N 46  
A1EC8 O53 C34 DOUB N N 47  
A1EC8 C19 N49 SING N N 48  
A1EC8 C19 C11 SING N N 49  
A1EC8 C42 C32 SING N N 50  
A1EC8 C42 C33 SING N N 51  
A1EC8 C34 N49 SING N N 52  
A1EC8 C34 C33 SING N N 53  
A1EC8 C11 O47 SING N N 54  
A1EC8 C10 H1  SING N N 55  
A1EC8 C11 H2  SING N N 56  
A1EC8 C11 H3  SING N N 57  
A1EC8 C01 H4  SING N N 58  
A1EC8 C02 H5  SING N N 59  
A1EC8 C03 H6  SING N N 60  
A1EC8 C03 H7  SING N N 61  
A1EC8 C04 H8  SING N N 62  
A1EC8 C04 H9  SING N N 63  
A1EC8 C05 H10 SING N N 64  
A1EC8 C05 H11 SING N N 65  
A1EC8 C06 H12 SING N N 66  
A1EC8 C06 H13 SING N N 67  
A1EC8 C07 H14 SING N N 68  
A1EC8 C07 H15 SING N N 69  
A1EC8 C08 H16 SING N N 70  
A1EC8 C08 H17 SING N N 71  
A1EC8 C09 H18 SING N N 72  
A1EC8 C13 H20 SING N N 73  
A1EC8 C13 H21 SING N N 74  
A1EC8 C14 H22 SING N N 75  
A1EC8 C14 H23 SING N N 76  
A1EC8 C15 H24 SING N N 77  
A1EC8 C15 H25 SING N N 78  
A1EC8 C16 H26 SING N N 79  
A1EC8 C16 H27 SING N N 80  
A1EC8 C17 H28 SING N N 81  
A1EC8 C17 H29 SING N N 82  
A1EC8 C18 H30 SING N N 83  
A1EC8 C18 H31 SING N N 84  
A1EC8 C19 H32 SING N N 85  
A1EC8 C21 H33 SING N N 86  
A1EC8 C21 H34 SING N N 87  
A1EC8 C22 H35 SING N N 88  
A1EC8 C25 H37 SING N N 89  
A1EC8 C25 H38 SING N N 90  
A1EC8 C25 H39 SING N N 91  
A1EC8 C26 H40 SING N N 92  
A1EC8 C26 H41 SING N N 93  
A1EC8 C27 H42 SING N N 94  
A1EC8 C27 H43 SING N N 95  
A1EC8 C28 H44 SING N N 96  
A1EC8 C28 H45 SING N N 97  
A1EC8 C29 H46 SING N N 98  
A1EC8 C29 H47 SING N N 99  
A1EC8 C30 H48 SING N N 100 
A1EC8 C30 H49 SING N N 101 
A1EC8 C31 H50 SING N N 102 
A1EC8 C31 H51 SING N N 103 
A1EC8 C32 H52 SING N N 104 
A1EC8 C32 H53 SING N N 105 
A1EC8 C33 H54 SING N N 106 
A1EC8 C33 H55 SING N N 107 
A1EC8 C35 H56 SING N N 108 
A1EC8 C35 H57 SING N N 109 
A1EC8 C36 H58 SING N N 110 
A1EC8 C36 H59 SING N N 111 
A1EC8 C37 H60 SING N N 112 
A1EC8 C37 H61 SING N N 113 
A1EC8 C38 H62 SING N N 114 
A1EC8 C38 H63 SING N N 115 
A1EC8 C39 H64 SING N N 116 
A1EC8 C39 H65 SING N N 117 
A1EC8 C40 H66 SING N N 118 
A1EC8 C40 H67 SING N N 119 
A1EC8 C41 H68 SING N N 120 
A1EC8 C41 H69 SING N N 121 
A1EC8 C42 H70 SING N N 122 
A1EC8 C42 H71 SING N N 123 
A1EC8 N45 H72 SING N N 124 
A1EC8 N49 H73 SING N N 125 
A1EC8 O43 H74 SING N N 126 
A1EC8 O47 H75 SING N N 127 
# 
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 
A1EC8 InChI            InChI                1.06  "InChI=1S/C42H73N5O6/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-40(50)44-37(35-48)39(49)30-27-24-21-18-15-12-11-14-17-20-23-26-29-34-43-36-32-33-38(47(51)52)42-41(36)45-53-46-42/h27,30,32-33,37,39,43,48-49H,2-26,28-29,31,34-35H2,1H3,(H,44,50)/b30-27+/t37-,39+/m0/s1" 
A1EC8 InChIKey         InChI                1.06  VBDLKCVULNLCGA-HVRWNUQKSA-N                                                                                                                                                                                                                                                
A1EC8 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O"                                                                                                                                                                                  
A1EC8 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCCNc1ccc(c2nonc12)[N+]([O-])=O"                                                                                                                                                                                       
A1EC8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O"                                                                                                                                                                                 
A1EC8 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O"                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EC8 
_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}-[(~{E},2~{S},3~{R})-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1,3-bis(oxidanyl)octadec-4-en-2-yl]octadecanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EC8 "Create component" 2024-10-11 PDBC 
A1EC8 "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EC8 
_pdbx_chem_comp_synonyms.name         1246303-04-7 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
