data_A1EPS
# 
_chem_comp.id                                    A1EPS 
_chem_comp.name                                  "10'-bromovinblastine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H57 Br N4 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-24 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        889.870 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EPS 
_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        9LNW 
_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 
A1EPS C10  C1  C  0 1 N N N N N N -4.506 40.975 -18.542 4.894  -2.933 -0.325 C10  A1EPS 1   
A1EPS C13  C2  C  0 1 Y N N N N N -1.288 42.605 -19.012 2.302  -0.701 -1.298 C13  A1EPS 2   
A1EPS C15  C3  C  0 1 Y N N N N N -0.023 44.818 -18.054 -0.011 -1.047 -1.643 C15  A1EPS 3   
A1EPS C17  C4  C  0 1 Y N N N N N 0.628  43.904 -20.473 1.115  0.713  -2.874 C17  A1EPS 4   
A1EPS C20  C5  C  0 1 N N N N N N -0.079 40.006 -17.092 2.428  0.611  1.755  C20  A1EPS 5   
A1EPS C21  C6  C  0 1 N N N N N N -0.491 39.829 -15.599 1.584  -0.139 2.787  C21  A1EPS 6   
A1EPS C22  C7  C  0 1 N N N N N N -0.818 42.070 -22.699 4.182  0.467  -3.634 C22  A1EPS 7   
A1EPS C26  C8  C  0 1 N N N N N N -2.348 38.963 -23.561 1.368  3.661  0.794  C26  A1EPS 8   
A1EPS C02  C9  C  0 1 N N R N N N -1.706 40.803 -20.744 4.379  0.462  -1.206 C02  A1EPS 9   
A1EPS C03  C10 C  0 1 N N S N N N -1.201 39.343 -20.564 4.367  1.552  -0.156 C03  A1EPS 10  
A1EPS C04  C11 C  0 1 N N R N N N -0.434 39.257 -19.383 4.821  1.023  1.201  C04  A1EPS 11  
A1EPS C05  C12 C  0 1 N N R N N N -1.105 39.437 -18.103 3.815  -0.029 1.668  C05  A1EPS 12  
A1EPS C06  C13 C  0 1 N N N N N N -1.538 38.010 -17.428 4.205  -0.541 3.030  C06  A1EPS 13  
A1EPS C07  C14 C  0 1 N N N N N N -2.832 38.076 -16.579 4.684  -1.733 3.228  C07  A1EPS 14  
A1EPS C08  C15 C  0 1 N N N N N N -4.046 38.934 -17.202 4.883  -2.738 2.124  C08  A1EPS 15  
A1EPS C11  C16 C  0 1 N N N N N N -3.432 42.224 -18.925 4.414  -2.023 -1.483 C11  A1EPS 16  
A1EPS C12  C17 C  0 1 N N R N N N -2.151 41.444 -19.236 3.703  -0.837 -0.781 C12  A1EPS 17  
A1EPS C14  C18 C  0 1 Y N N N N N -1.071 43.660 -17.891 1.161  -1.414 -0.992 C14  A1EPS 18  
A1EPS C16  C19 C  0 1 Y N N N N N 0.826  44.958 -19.348 -0.032 -0.009 -2.560 C16  A1EPS 19  
A1EPS C18  C20 C  0 1 Y N N N N N -0.394 42.767 -20.266 2.296  0.350  -2.228 C18  A1EPS 20  
A1EPS C19  C21 C  0 1 N N R N N N -2.211 40.344 -18.103 3.756  -1.174 0.689  C19  A1EPS 21  
A1EPS C23  C22 C  0 1 N N N N N N -0.488 38.970 -21.989 2.969  2.099  -0.029 C23  A1EPS 22  
A1EPS C29  C23 C  0 1 N N N N N N 1.585  37.865 -19.496 7.195  1.224  1.267  C29  A1EPS 23  
A1EPS C30  C24 C  0 1 N N N N N N 2.268  36.479 -19.653 8.591  0.669  1.154  C30  A1EPS 24  
A1EPS C33  C25 C  0 1 N N N N N N 2.739  45.970 -20.438 -1.173 1.390  -4.106 C33  A1EPS 25  
A1EPS C34  C26 C  0 1 N N N N N N -0.866 46.931 -17.601 -1.026 -2.762 -0.135 C34  A1EPS 26  
A1EPS C35  C27 C  0 1 N N R N N N -2.335 46.486 -17.978 -2.185 -2.550 0.817  C35  A1EPS 27  
A1EPS C36  C28 C  0 1 N N N N N N -2.964 47.746 -18.670 -2.137 -3.088 2.237  C36  A1EPS 28  
A1EPS C37  C29 C  0 1 N N R N N N -3.587 48.668 -17.583 -3.457 -2.698 2.931  C37  A1EPS 29  
A1EPS C38  C30 C  0 1 N N N N N N -4.591 47.931 -16.647 -4.706 -2.875 2.053  C38  A1EPS 30  
A1EPS C40  C31 C  0 1 N N N N N N -3.265 46.817 -14.625 -5.451 -2.483 -0.370 C40  A1EPS 31  
A1EPS C41  C32 C  0 1 N N N N N N -1.779 47.168 -14.634 -4.657 -1.916 -1.604 C41  A1EPS 32  
A1EPS C42  C33 C  0 1 Y N N N N N -0.976 45.831 -14.615 -3.720 -0.837 -1.096 C42  A1EPS 33  
A1EPS C43  C34 C  0 1 Y N N N N N -0.963 44.938 -13.556 -4.228 0.461  -0.649 C43  A1EPS 34  
A1EPS C44  C35 C  0 1 Y N N N N N -1.676 45.034 -12.172 -5.523 0.985  -0.595 C44  A1EPS 35  
A1EPS C45  C36 C  0 1 Y N N N N N -1.482 43.923 -11.199 -5.647 2.271  -0.126 C45  A1EPS 36  
A1EPS C46  C37 C  0 1 Y N N N N N -0.605 42.814 -11.614 -4.550 3.016  0.278  C46  A1EPS 37  
A1EPS C47  C38 C  0 1 Y N N N N N 0.093  42.711 -12.923 -3.260 2.511  0.245  C47  A1EPS 38  
A1EPS C48  C39 C  0 1 Y N N N N N -0.136 43.878 -13.909 -3.107 1.207  -0.226 C48  A1EPS 39  
A1EPS C50  C40 C  0 1 Y N N N N N -0.168 45.274 -15.642 -2.376 -0.801 -0.974 C50  A1EPS 40  
A1EPS C51  C41 C  0 1 N N S N N N 0.116  45.911 -16.983 -1.300 -1.803 -1.342 C51  A1EPS 41  
A1EPS C52  C42 C  0 1 N N N N N N -3.260 45.933 -16.894 -3.359 -3.389 0.209  C52  A1EPS 42  
A1EPS C53  C43 C  0 1 N N N N N N -3.617 50.191 -17.755 -3.621 -3.565 4.185  C53  A1EPS 43  
A1EPS C54  C44 C  0 1 N N N N N N -3.823 50.697 -19.220 -4.982 -3.285 4.824  C54  A1EPS 44  
A1EPS C56  C45 C  0 1 N N N N N N 1.585  46.420 -16.815 -1.650 -2.577 -2.586 C56  A1EPS 45  
A1EPS C59  C46 C  0 1 N N N N N N 1.147  48.639 -15.662 -2.204 -2.740 -4.898 C59  A1EPS 46  
A1EPS N01  N1  N  0 1 N N N N N N -0.733 41.645 -21.303 3.565  0.896  -2.372 N01  A1EPS 47  
A1EPS N09  N2  N  0 1 N N N N N N -3.647 39.766 -18.318 4.963  -2.030 0.846  N09  A1EPS 48  
A1EPS N39  N3  N  0 1 N N R N N N -3.857 46.860 -15.952 -4.443 -2.463 0.691  N39  A1EPS 49  
A1EPS N49  N4  N  0 1 Y N N N N N 0.355  44.074 -15.183 -2.021 0.408  -0.390 N49  A1EPS 50  
A1EPS O24  O1  O  0 1 N N N N N N 0.641  39.245 -22.264 2.053  1.555  -0.600 O24  A1EPS 51  
A1EPS O25  O2  O  0 1 N N N N N N -1.259 38.269 -22.963 2.740  3.190  0.718  O25  A1EPS 52  
A1EPS O27  O3  O  0 1 N N N N N N -2.286 38.471 -20.456 5.244  2.604  -0.564 O27  A1EPS 53  
A1EPS O28  O4  O  0 1 N N N N N N 0.191  37.858 -19.301 6.136  0.421  1.077  O28  A1EPS 54  
A1EPS O31  O5  O  0 1 N N N N N N 2.186  38.901 -19.551 7.028  2.391  1.529  O31  A1EPS 55  
A1EPS O32  O6  O  0 1 N N N N N N 1.734  46.025 -19.441 -1.204 0.312  -3.168 O32  A1EPS 56  
A1EPS O55  O7  O  0 1 N N N N N N -4.730 48.800 -18.414 -3.374 -1.331 3.336  O55  A1EPS 57  
A1EPS O57  O8  O  0 1 N N N N N N 2.502  45.616 -16.832 -1.733 -3.782 -2.544 O57  A1EPS 58  
A1EPS O58  O9  O  0 1 N N N N N N 1.823  47.835 -16.667 -1.871 -1.929 -3.740 O58  A1EPS 59  
A1EPS BR60 BR1 BR 0 0 N N N N N N -0.291 41.370 -10.453 -4.824 4.783  0.891  BR60 A1EPS 60  
A1EPS H102 H1  H  0 0 N N N N N N -5.072 41.220 -17.631 4.176  -3.734 -0.147 H102 A1EPS 61  
A1EPS H101 H2  H  0 0 N N N N N N -5.206 40.801 -19.372 5.879  -3.345 -0.547 H101 A1EPS 62  
A1EPS H171 H3  H  0 0 N N N N N N 1.199  43.967 -21.388 1.092  1.521  -3.591 H171 A1EPS 63  
A1EPS H202 H4  H  0 0 N N N N N N 0.043  41.081 -17.292 1.942  0.557  0.780  H202 A1EPS 64  
A1EPS H201 H5  H  0 0 N N N N N N 0.881  39.493 -17.249 2.527  1.654  2.054  H201 A1EPS 65  
A1EPS H211 H6  H  0 0 N N N N N N 0.287  40.257 -14.950 1.485  -1.182 2.488  H211 A1EPS 66  
A1EPS H213 H7  H  0 0 N N N N N N -1.445 40.346 -15.418 2.070  -0.085 3.762  H213 A1EPS 67  
A1EPS H212 H8  H  0 0 N N N N N N -0.606 38.758 -15.375 0.596  0.317  2.849  H212 A1EPS 68  
A1EPS H223 H9  H  0 0 N N N N N N 0.036  42.722 -22.937 4.262  -0.620 -3.649 H223 A1EPS 69  
A1EPS H222 H10 H  0 0 N N N N N N -0.798 41.186 -23.353 3.566  0.797  -4.471 H222 A1EPS 70  
A1EPS H221 H11 H  0 0 N N N N N N -1.756 42.622 -22.858 5.177  0.905  -3.720 H221 A1EPS 71  
A1EPS H262 H12 H  0 0 N N N N N N -2.848 38.305 -24.287 0.739  2.879  1.219  H262 A1EPS 72  
A1EPS H261 H13 H  0 0 N N N N N N -3.065 39.261 -22.782 1.323  4.547  1.428  H261 A1EPS 73  
A1EPS H263 H14 H  0 0 N N N N N N -1.973 39.859 -24.077 1.013  3.911  -0.206 H263 A1EPS 74  
A1EPS H1   H15 H  0 1 N N N N N N -2.612 40.787 -21.367 5.404  0.265  -1.523 H1   A1EPS 75  
A1EPS H041 H17 H  0 0 N N N N N N 0.392  39.981 -19.443 4.858  1.841  1.921  H041 A1EPS 76  
A1EPS H061 H18 H  0 0 N N N N N N -0.971 37.101 -17.563 4.082  0.112  3.881  H061 A1EPS 77  
A1EPS H071 H20 H  0 0 N N N N N N -2.916 37.576 -15.625 4.936  -2.024 4.237  H071 A1EPS 78  
A1EPS H082 H22 H  0 0 N N N N N N -4.825 38.238 -17.547 5.817  -3.277 2.286  H082 A1EPS 79  
A1EPS H081 H23 H  0 0 N N N N N N -4.456 39.582 -16.413 4.051  -3.442 2.117  H081 A1EPS 80  
A1EPS H112 H24 H  0 0 N N N N N N -3.776 42.795 -19.800 5.264  -1.666 -2.064 H112 A1EPS 81  
A1EPS H111 H25 H  0 0 N N N N N N -3.290 42.906 -18.074 3.714  -2.560 -2.123 H111 A1EPS 82  
A1EPS H141 H27 H  0 0 N N N N N N -1.652 43.595 -16.983 1.177  -2.222 -0.276 H141 A1EPS 83  
A1EPS H191 H28 H  0 0 N N N N N N -2.223 40.880 -17.143 2.888  -1.788 0.931  H191 A1EPS 84  
A1EPS H301 H29 H  0 0 N N N N N N 3.347  36.618 -19.815 8.937  0.762  0.124  H301 A1EPS 85  
A1EPS H303 H30 H  0 0 N N N N N N 2.108  35.886 -18.741 9.258  1.226  1.812  H303 A1EPS 86  
A1EPS H302 H31 H  0 0 N N N N N N 1.833  35.951 -20.514 8.590  -0.382 1.443  H302 A1EPS 87  
A1EPS H333 H32 H  0 0 N N N N N N 3.364  46.873 -20.380 -2.171 1.542  -4.517 H333 A1EPS 88  
A1EPS H331 H33 H  0 0 N N N N N N 3.365  45.080 -20.278 -0.845 2.300  -3.604 H331 A1EPS 89  
A1EPS H332 H34 H  0 0 N N N N N N 2.268  45.914 -21.430 -0.481 1.150  -4.913 H332 A1EPS 90  
A1EPS H342 H35 H  0 0 N N N N N N -0.399 47.301 -18.526 -0.072 -2.513 0.347  H342 A1EPS 91  
A1EPS H341 H36 H  0 0 N N N N N N -0.960 47.758 -16.881 -0.984 -3.805 -0.474 H341 A1EPS 92  
A1EPS H351 H37 H  0 0 N N N N N N -2.241 45.711 -18.753 -2.470 -1.505 0.883  H351 A1EPS 93  
A1EPS H362 H38 H  0 0 N N N N N N -2.182 48.296 -19.215 -2.035 -4.171 2.214  H362 A1EPS 94  
A1EPS H361 H39 H  0 0 N N N N N N -3.746 47.427 -19.374 -1.297 -2.643 2.766  H361 A1EPS 95  
A1EPS H382 H40 H  0 0 N N N N N N -5.006 48.638 -15.913 -5.007 -3.925 2.063  H382 A1EPS 96  
A1EPS H381 H41 H  0 0 N N N N N N -5.409 47.499 -17.242 -5.519 -2.273 2.463  H381 A1EPS 97  
A1EPS H401 H42 H  0 0 N N N N N N -3.385 45.802 -14.218 -6.295 -1.835 -0.127 H401 A1EPS 98  
A1EPS H402 H43 H  0 0 N N N N N N -3.793 47.535 -13.980 -5.797 -3.498 -0.570 H402 A1EPS 99  
A1EPS H412 H44 H  0 0 N N N N N N -1.534 47.739 -15.542 -4.141 -2.708 -2.122 H412 A1EPS 100 
A1EPS H411 H45 H  0 0 N N N N N N -1.530 47.767 -13.746 -5.376 -1.455 -2.297 H411 A1EPS 101 
A1EPS H441 H46 H  0 0 N N N N N N -2.295 45.884 -11.926 -6.381 0.410  -0.905 H441 A1EPS 102 
A1EPS H451 H47 H  0 0 N N N N N N -1.963 43.930 -10.232 -6.630 2.714  -0.073 H451 A1EPS 103 
A1EPS H471 H48 H  0 0 N N N N N N 0.723  41.869 -13.170 -2.414 3.100  0.565  H471 A1EPS 104 
A1EPS H522 H49 H  0 0 N N N N N N -4.084 45.414 -17.405 -3.309 -3.495 -0.856 H522 A1EPS 105 
A1EPS H521 H50 H  0 0 N N N N N N -2.676 45.207 -16.309 -3.432 -4.366 0.701  H521 A1EPS 106 
A1EPS H531 H51 H  0 0 N N N N N N -4.440 50.586 -17.141 -3.558 -4.618 3.910  H531 A1EPS 107 
A1EPS H532 H52 H  0 0 N N N N N N -2.661 50.593 -17.389 -2.830 -3.328 4.896  H532 A1EPS 108 
A1EPS H543 H53 H  0 0 N N N N N N -3.829 51.797 -19.231 -5.099 -3.901 5.715  H543 A1EPS 109 
A1EPS H541 H54 H  0 0 N N N N N N -3.003 50.328 -19.854 -5.045 -2.232 5.099  H541 A1EPS 110 
A1EPS H542 H55 H  0 0 N N N N N N -4.782 50.321 -19.606 -5.773 -3.522 4.112  H542 A1EPS 111 
A1EPS H592 H56 H  0 0 N N N N N N 1.486  49.683 -15.738 -2.356 -2.093 -5.763 H592 A1EPS 112 
A1EPS H593 H57 H  0 0 N N N N N N 0.060  48.593 -15.826 -1.388 -3.433 -5.103 H593 A1EPS 113 
A1EPS H591 H58 H  0 0 N N N N N N 1.383  48.249 -14.661 -3.116 -3.301 -4.699 H591 A1EPS 114 
A1EPS H491 H61 H  0 0 N N N N N N 0.972  43.465 -15.682 -1.127 0.657  -0.109 H491 A1EPS 115 
A1EPS H271 H62 H  0 0 N N N N N N -1.969 37.582 -20.346 5.290  3.342  0.060  H271 A1EPS 116 
A1EPS H551 H63 H  0 0 N N N N N N -5.367 49.363 -17.990 -4.167 -1.004 3.783  H551 A1EPS 117 
# 
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 
A1EPS C10 C11  SING N N 1   
A1EPS C10 N09  SING N N 2   
A1EPS C13 C12  SING N N 3   
A1EPS C13 C14  DOUB Y N 4   
A1EPS C13 C18  SING Y N 5   
A1EPS C15 C14  SING Y N 6   
A1EPS C15 C16  DOUB Y N 7   
A1EPS C15 C51  SING N N 8   
A1EPS C17 C16  SING Y N 9   
A1EPS C17 C18  DOUB Y N 10  
A1EPS C20 C21  SING N N 11  
A1EPS C20 C05  SING N N 12  
A1EPS C22 N01  SING N N 13  
A1EPS C26 O25  SING N N 14  
A1EPS C02 C03  SING N N 15  
A1EPS C02 N01  SING N N 16  
A1EPS C03 C04  SING N N 17  
A1EPS C03 C23  SING N N 18  
A1EPS C03 O27  SING N N 19  
A1EPS C04 C05  SING N N 20  
A1EPS C04 O28  SING N N 21  
A1EPS C05 C06  SING N N 22  
A1EPS C05 C19  SING N N 23  
A1EPS C06 C07  DOUB N N 24  
A1EPS C07 C08  SING N N 25  
A1EPS C08 N09  SING N N 26  
A1EPS C11 C12  SING N N 27  
A1EPS C12 C19  SING N N 28  
A1EPS C16 O32  SING N N 29  
A1EPS C18 N01  SING N N 30  
A1EPS C19 N09  SING N N 31  
A1EPS C23 O24  DOUB N N 32  
A1EPS C23 O25  SING N N 33  
A1EPS C29 C30  SING N N 34  
A1EPS C29 O28  SING N N 35  
A1EPS C29 O31  DOUB N N 36  
A1EPS C33 O32  SING N N 37  
A1EPS C34 C35  SING N N 38  
A1EPS C34 C51  SING N N 39  
A1EPS C35 C36  SING N N 40  
A1EPS C35 C52  SING N N 41  
A1EPS C36 C37  SING N N 42  
A1EPS C37 C38  SING N N 43  
A1EPS C37 C53  SING N N 44  
A1EPS C37 O55  SING N N 45  
A1EPS C38 N39  SING N N 46  
A1EPS C40 C41  SING N N 47  
A1EPS C40 N39  SING N N 48  
A1EPS C41 C42  SING N N 49  
A1EPS C42 C43  SING Y N 50  
A1EPS C42 C50  DOUB Y N 51  
A1EPS C43 C44  DOUB Y N 52  
A1EPS C43 C48  SING Y N 53  
A1EPS C44 C45  SING Y N 54  
A1EPS C45 C46  DOUB Y N 55  
A1EPS C46 C47  SING Y N 56  
A1EPS C46 BR60 SING N N 57  
A1EPS C47 C48  DOUB Y N 58  
A1EPS C48 N49  SING Y N 59  
A1EPS C50 C51  SING N N 60  
A1EPS C50 N49  SING Y N 61  
A1EPS C51 C56  SING N N 62  
A1EPS C52 N39  SING N N 63  
A1EPS C53 C54  SING N N 64  
A1EPS C56 O57  DOUB N N 65  
A1EPS C56 O58  SING N N 66  
A1EPS C59 O58  SING N N 67  
A1EPS C10 H102 SING N N 68  
A1EPS C10 H101 SING N N 69  
A1EPS C17 H171 SING N N 70  
A1EPS C20 H202 SING N N 71  
A1EPS C20 H201 SING N N 72  
A1EPS C21 H211 SING N N 73  
A1EPS C21 H213 SING N N 74  
A1EPS C21 H212 SING N N 75  
A1EPS C22 H223 SING N N 76  
A1EPS C22 H222 SING N N 77  
A1EPS C22 H221 SING N N 78  
A1EPS C26 H262 SING N N 79  
A1EPS C26 H261 SING N N 80  
A1EPS C26 H263 SING N N 81  
A1EPS C02 H1   SING N N 82  
A1EPS C04 H041 SING N N 83  
A1EPS C06 H061 SING N N 84  
A1EPS C07 H071 SING N N 85  
A1EPS C08 H082 SING N N 86  
A1EPS C08 H081 SING N N 87  
A1EPS C11 H112 SING N N 88  
A1EPS C11 H111 SING N N 89  
A1EPS C14 H141 SING N N 90  
A1EPS C19 H191 SING N N 91  
A1EPS C30 H301 SING N N 92  
A1EPS C30 H303 SING N N 93  
A1EPS C30 H302 SING N N 94  
A1EPS C33 H333 SING N N 95  
A1EPS C33 H331 SING N N 96  
A1EPS C33 H332 SING N N 97  
A1EPS C34 H342 SING N N 98  
A1EPS C34 H341 SING N N 99  
A1EPS C35 H351 SING N N 100 
A1EPS C36 H362 SING N N 101 
A1EPS C36 H361 SING N N 102 
A1EPS C38 H382 SING N N 103 
A1EPS C38 H381 SING N N 104 
A1EPS C40 H401 SING N N 105 
A1EPS C40 H402 SING N N 106 
A1EPS C41 H412 SING N N 107 
A1EPS C41 H411 SING N N 108 
A1EPS C44 H441 SING N N 109 
A1EPS C45 H451 SING N N 110 
A1EPS C47 H471 SING N N 111 
A1EPS C52 H522 SING N N 112 
A1EPS C52 H521 SING N N 113 
A1EPS C53 H531 SING N N 114 
A1EPS C53 H532 SING N N 115 
A1EPS C54 H543 SING N N 116 
A1EPS C54 H541 SING N N 117 
A1EPS C54 H542 SING N N 118 
A1EPS C59 H592 SING N N 119 
A1EPS C59 H593 SING N N 120 
A1EPS C59 H591 SING N N 121 
A1EPS N49 H491 SING N N 122 
A1EPS O27 H271 SING N N 123 
A1EPS O55 H551 SING N N 124 
A1EPS C02 C12  SING N N 125 
# 
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 
A1EPS InChI            InChI                1.06  "InChI=1S/C46H57BrN4O9/c1-8-42(55)22-27-23-45(40(53)58-6,36-30(13-17-50(24-27)25-42)29-12-11-28(47)19-33(29)48-36)32-20-31-34(21-35(32)57-5)49(4)38-44(31)15-18-51-16-10-14-43(9-2,37(44)51)39(60-26(3)52)46(38,56)41(54)59-7/h10-12,14,19-21,27,37-39,48,55-56H,8-9,13,15-18,22-25H2,1-7H3/t27-,37-,38+,39+,42+,43+,44+,45-,46-/m0/s1" 
A1EPS InChIKey         InChI                1.06  PJAIQJLSJBDVQY-NTLGHQMTSA-N                                                                                                                                                                                                                                                                                                             
A1EPS SMILES_CANONICAL CACTVS               3.385 "CC[C@@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(Br)ccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1"                                                                                                                                                                            
A1EPS SMILES           CACTVS               3.385 "CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4cc(Br)ccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1"                                                                                                                                                                                          
A1EPS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccc(cc4[nH]3)Br)CC[N@](C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O"                                                                                                                                                                           
A1EPS SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(CC2CC(c3c(c4ccc(cc4[nH]3)Br)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O"                                                                                                                                                                                                                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EPS "Create component" 2025-04-24 PDBC 
A1EPS "Initial release"  2025-05-07 RCSB 
# 
