data_A1EPR
# 
_chem_comp.id                                    A1EPR 
_chem_comp.name                                  "10'-fluorovinblastine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H57 F 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                        828.965 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EPR 
_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        9LNV 
_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 
A1EPR C10  C1  C 0 1 N N N N N N 4.480  41.036 18.490 4.033  1.129  3.069  C10  A1EPR 1   
A1EPR C13  C2  C 0 1 Y N N N N N 1.347  42.748 19.090 1.758  -0.858 1.193  C13  A1EPR 2   
A1EPR C15  C3  C 0 1 Y N N N N N 0.146  44.962 18.045 -0.595 -1.057 1.295  C15  A1EPR 3   
A1EPR C17  C4  C 0 1 Y N N N N N -0.578 44.085 20.471 0.716  -2.948 0.530  C17  A1EPR 4   
A1EPR C20  C5  C 0 1 N N N N N N 0.024  40.117 17.148 2.235  1.204  -1.372 C20  A1EPR 5   
A1EPR C21  C6  C 0 1 N N N N N N 0.547  40.139 15.684 1.278  2.388  -1.224 C21  A1EPR 6   
A1EPR C22  C7  C 0 1 N N N N N N 0.697  42.199 22.782 3.669  -3.418 1.581  C22  A1EPR 7   
A1EPR C26  C8  C 0 1 N N N N N N 1.744  39.290 23.987 1.540  -0.906 -3.683 C26  A1EPR 8   
A1EPR C02  C9  C 0 1 N N R N N N 1.687  40.952 20.854 3.988  -1.276 0.465  C02  A1EPR 9   
A1EPR C03  C10 C 0 1 N N S N N N 1.131  39.521 20.644 4.193  -0.873 -0.980 C03  A1EPR 10  
A1EPR C04  C11 C 0 1 N N R N N N 0.353  39.537 19.479 4.631  0.584  -1.094 C04  A1EPR 11  
A1EPR C05  C12 C 0 1 N N R N N N 1.043  39.591 18.220 3.505  1.469  -0.561 C05  A1EPR 12  
A1EPR C06  C13 C 0 1 N N N N N N 1.397  38.078 17.747 3.883  2.920  -0.702 C06  A1EPR 13  
A1EPR C07  C14 C 0 1 N N N N N N 2.734  37.938 16.964 4.188  3.674  0.312  C07  A1EPR 14  
A1EPR C08  C15 C 0 1 N N N N N N 3.925  38.955 17.303 4.177  3.188  1.737  C08  A1EPR 15  
A1EPR C11  C16 C 0 1 N N N N N N 3.492  42.293 19.042 3.636  -0.335 2.755  C11  A1EPR 16  
A1EPR C12  C17 C 0 1 N N R N N N 2.181  41.566 19.337 3.147  -0.301 1.284  C12  A1EPR 17  
A1EPR C14  C18 C 0 1 Y N N N N N 1.158  43.793 17.943 0.540  -0.279 1.487  C14  A1EPR 18  
A1EPR C16  C19 C 0 1 Y N N N N N -0.743 45.127 19.325 -0.508 -2.358 0.827  C16  A1EPR 19  
A1EPR C18  C20 C 0 1 Y N N N N N 0.441  42.941 20.320 1.861  -2.175 0.722  C18  A1EPR 20  
A1EPR C19  C21 C 0 1 N N R N N N 2.172  40.458 18.191 3.225  1.152  0.887  C19  A1EPR 21  
A1EPR C23  C22 C 0 1 N N N N N N 0.339  39.134 22.036 2.900  -1.059 -1.731 C23  A1EPR 22  
A1EPR C29  C23 C 0 1 N N N N N N -1.841 38.320 19.333 7.008  0.609  -0.929 C29  A1EPR 23  
A1EPR C30  C24 C 0 1 N N N N N N -2.617 39.654 19.471 8.299  0.810  -0.177 C30  A1EPR 24  
A1EPR C33  C25 C 0 1 N N N N N N -2.528 46.083 20.586 -1.506 -4.413 0.171  C33  A1EPR 25  
A1EPR C34  C26 C 0 1 N N N N N N 0.931  47.161 17.486 -1.778 1.058  1.909  C34  A1EPR 26  
A1EPR C35  C27 C 0 1 N N R N N N 2.347  46.802 18.058 -2.840 1.766  1.093  C35  A1EPR 27  
A1EPR C36  C28 C 0 1 N N N N N N 2.976  48.140 18.664 -2.792 3.270  0.891  C36  A1EPR 28  
A1EPR C37  C29 C 0 1 N N S N N N 3.683  49.001 17.609 -4.018 3.691  0.062  C37  A1EPR 29  
A1EPR C38  C30 C 0 1 N N N N N N 4.636  48.080 16.865 -5.316 2.943  0.399  C38  A1EPR 30  
A1EPR C40  C31 C 0 1 N N N N N N 3.428  46.954 14.720 -6.114 0.609  1.088  C40  A1EPR 31  
A1EPR C41  C32 C 0 1 N N N N N N 1.909  47.168 14.536 -5.309 -0.726 1.306  C41  A1EPR 32  
A1EPR C42  C33 C 0 1 Y N N N N N 1.111  45.850 14.447 -4.196 -0.772 0.275  C42  A1EPR 33  
A1EPR C43  C34 C 0 1 Y N N N N N 0.976  44.907 13.434 -4.482 -1.005 -1.142 C43  A1EPR 34  
A1EPR C44  C35 C 0 1 Y N N N N N 1.618  44.897 12.006 -5.681 -1.234 -1.823 C44  A1EPR 35  
A1EPR C45  C36 C 0 1 Y N N N N N 1.331  43.763 11.065 -5.590 -1.433 -3.180 C45  A1EPR 36  
A1EPR C46  C37 C 0 1 Y N N N N N 0.422  42.677 11.488 -4.374 -1.405 -3.848 C46  A1EPR 37  
A1EPR C47  C38 C 0 1 Y N N N N N -0.200 42.682 12.864 -3.175 -1.167 -3.192 C47  A1EPR 38  
A1EPR C48  C39 C 0 1 Y N N N N N 0.128  43.870 13.831 -3.243 -0.961 -1.815 C48  A1EPR 39  
A1EPR C50  C40 C 0 1 Y N N N N N 0.297  45.353 15.539 -2.859 -0.650 0.396  C50  A1EPR 40  
A1EPR C51  C41 C 0 1 N N S N N N 0.048  46.021 16.916 -1.966 -0.467 1.606  C51  A1EPR 41  
A1EPR C52  C42 C 0 1 N N N N N N 3.258  46.116 17.047 -4.155 1.605  1.929  C52  A1EPR 42  
A1EPR C53  C43 C 0 1 N N N N N N 4.594  50.126 18.189 -3.705 3.489  -1.425 C53  A1EPR 43  
A1EPR C54  C44 C 0 1 N N N N N N 3.949  50.917 19.346 -2.538 4.392  -1.827 C54  A1EPR 44  
A1EPR C56  C45 C 0 1 N N N N N N -1.412 46.474 16.797 -2.492 -1.202 2.811  C56  A1EPR 45  
A1EPR C59  C46 C 0 1 N N N N N N -3.702 45.687 16.566 -3.182 -3.174 3.959  C59  A1EPR 46  
A1EPR F60  F1  F 0 1 N N N N N N 0.167  41.661 10.634 -4.358 -1.618 -5.181 F60  A1EPR 47  
A1EPR N01  N1  N 0 1 N N N N N N 0.735  41.816 21.381 3.189  -2.529 0.515  N01  A1EPR 48  
A1EPR N09  N2  N 0 1 N N N N N N 3.587  39.837 18.387 4.296  1.729  1.742  N09  A1EPR 49  
A1EPR N39  N3  N 0 1 N N R N N N 3.888  47.040 16.116 -5.060 1.558  0.727  N39  A1EPR 50  
A1EPR N49  N4  N 0 1 Y N N N N N -0.295 44.160 15.121 -2.296 -0.704 -0.875 N49  A1EPR 51  
A1EPR O24  O1  O 0 1 N N N N N N -0.805 39.411 22.245 1.939  -1.533 -1.173 O24  A1EPR 52  
A1EPR O25  O2  O 0 1 N N N N N N 1.062  38.448 23.056 2.816  -0.698 -3.022 O25  A1EPR 53  
A1EPR O27  O3  O 0 1 N N N N N N 2.184  38.586 20.492 5.194  -1.709 -1.561 O27  A1EPR 54  
A1EPR O28  O4  O 0 1 N N N N N N -0.459 38.220 19.516 5.833  0.796  -0.308 O28  A1EPR 55  
A1EPR O31  O5  O 0 1 N N N N N N -2.397 37.307 19.087 7.031  0.279  -2.091 O31  A1EPR 56  
A1EPR O32  O6  O 0 1 N N N N N N -1.689 46.188 19.447 -1.648 -3.076 0.655  O32  A1EPR 57  
A1EPR O55  O7  O 0 1 N N N N N N 2.712  49.538 16.731 -4.241 5.091  0.278  O55  A1EPR 58  
A1EPR O57  O8  O 0 1 N N N N N N -1.689 47.618 16.545 -2.751 -0.595 3.823  O57  A1EPR 59  
A1EPR O58  O9  O 0 1 N N N N N N -2.380 45.436 17.024 -2.672 -2.531 2.760  O58  A1EPR 60  
A1EPR H102 H1  H 0 0 N N N N N N 4.904  41.285 17.506 3.214  1.648  3.567  H102 A1EPR 61  
A1EPR H101 H2  H 0 0 N N N N N N 5.296  40.847 19.203 4.933  1.156  3.685  H101 A1EPR 62  
A1EPR H171 H3  H 0 0 N N N N N N -1.176 44.165 21.367 0.777  -3.963 0.166  H171 A1EPR 63  
A1EPR H201 H4  H 0 0 N N N N N N -0.258 41.144 17.423 1.752  0.298  -1.005 H201 A1EPR 64  
A1EPR H202 H5  H 0 0 N N N N N N -0.866 39.471 17.181 2.496  1.076  -2.423 H202 A1EPR 65  
A1EPR H213 H6  H 0 0 N N N N N N -0.241 40.522 15.018 1.018  2.516  -0.173 H213 A1EPR 66  
A1EPR H212 H7  H 0 0 N N N N N N 1.430  40.792 15.620 1.761  3.294  -1.591 H212 A1EPR 67  
A1EPR H211 H8  H 0 0 N N N N N N 0.822  39.119 15.378 0.373  2.199  -1.802 H211 A1EPR 68  
A1EPR H223 H9  H 0 0 N N N N N N -0.144 42.888 22.952 3.584  -2.911 2.543  H223 A1EPR 69  
A1EPR H221 H10 H 0 0 N N N N N N 0.567  41.301 23.404 3.067  -4.326 1.596  H221 A1EPR 70  
A1EPR H222 H11 H 0 0 N N N N N N 1.640  42.698 23.051 4.712  -3.676 1.397  H222 A1EPR 71  
A1EPR H262 H12 H 0 0 N N N N N N 2.268  38.669 24.729 0.767  -0.335 -3.168 H262 A1EPR 72  
A1EPR H263 H13 H 0 0 N N N N N N 2.474  39.914 23.450 1.609  -0.573 -4.718 H263 A1EPR 73  
A1EPR H261 H14 H 0 0 N N N N N N 1.015  39.936 24.499 1.286  -1.965 -3.658 H261 A1EPR 74  
A1EPR H1   H15 H 0 1 N N N N N N 2.581  40.901 21.493 4.953  -1.434 0.945  H1   A1EPR 75  
A1EPR H041 H17 H 0 0 N N N N N N -0.364 40.370 19.529 4.827  0.828  -2.138 H041 A1EPR 76  
A1EPR H061 H18 H 0 0 N N N N N N 0.755  37.236 17.959 3.902  3.354  -1.691 H061 A1EPR 77  
A1EPR H071 H20 H 0 0 N N N N N N 2.856  37.174 16.210 4.445  4.707  0.124  H071 A1EPR 78  
A1EPR H081 H22 H 0 0 N N N N N N 4.818  38.376 17.581 5.027  3.612  2.273  H081 A1EPR 79  
A1EPR H112 H24 H 0 0 N N N N N N 3.905  42.755 19.951 4.499  -0.993 2.853  H112 A1EPR 80  
A1EPR H111 H25 H 0 0 N N N N N N 3.356  43.063 18.268 2.832  -0.661 3.415  H111 A1EPR 81  
A1EPR H141 H27 H 0 0 N N N N N N 1.754  43.697 17.047 0.472  0.735  1.851  H141 A1EPR 82  
A1EPR H191 H28 H 0 0 N N N N N N 2.183  40.995 17.231 2.289  1.634  1.168  H191 A1EPR 83  
A1EPR H301 H29 H 0 0 N N N N N N -3.690 39.473 19.307 8.337  0.125  0.670  H301 A1EPR 84  
A1EPR H302 H30 H 0 0 N N N N N N -2.464 40.064 20.480 9.141  0.614  -0.841 H302 A1EPR 85  
A1EPR H303 H31 H 0 0 N N N N N N -2.248 40.372 18.724 8.352  1.837  0.184  H303 A1EPR 86  
A1EPR H332 H32 H 0 0 N N N N N N -3.225 46.934 20.608 -2.489 -4.873 0.079  H332 A1EPR 87  
A1EPR H333 H33 H 0 0 N N N N N N -3.098 45.143 20.536 -1.020 -4.396 -0.805 H333 A1EPR 88  
A1EPR H331 H34 H 0 0 N N N N N N -1.912 46.090 21.497 -0.899 -4.990 0.869  H331 A1EPR 89  
A1EPR H341 H35 H 0 0 N N N N N N 0.363  47.634 18.301 -0.773 1.389  1.617  H341 A1EPR 90  
A1EPR H342 H36 H 0 0 N N N N N N 1.084  47.888 16.675 -1.913 1.255  2.981  H342 A1EPR 91  
A1EPR H351 H37 H 0 0 N N N N N N 2.194  46.109 18.899 -2.965 1.310  0.116  H351 A1EPR 92  
A1EPR H361 H38 H 0 0 N N N N N N 2.168  48.733 19.117 -2.813 3.766  1.861  H361 A1EPR 93  
A1EPR H362 H39 H 0 0 N N N N N N 3.707  47.864 19.439 -1.877 3.534  0.361  H362 A1EPR 94  
A1EPR H382 H40 H 0 0 N N N N N N 5.233  48.674 16.158 -5.799 3.434  1.247  H382 A1EPR 95  
A1EPR H381 H41 H 0 0 N N N N N N 5.305  47.592 17.589 -5.990 2.993  -0.461 H381 A1EPR 96  
A1EPR H401 H42 H 0 0 N N N N N N 3.685  45.956 14.334 -6.837 0.493  0.279  H401 A1EPR 97  
A1EPR H402 H43 H 0 0 N N N N N N 3.957  47.721 14.135 -6.617 0.906  2.010  H402 A1EPR 98  
A1EPR H411 H44 H 0 0 N N N N N N 1.532  47.747 15.392 -4.943 -0.790 2.317  H411 A1EPR 99  
A1EPR H412 H45 H 0 0 N N N N N N 1.747  47.737 13.609 -5.986 -1.573 1.125  H412 A1EPR 100 
A1EPR H441 H46 H 0 0 N N N N N N 2.266  45.704 11.699 -6.630 -1.255 -1.311 H441 A1EPR 101 
A1EPR H451 H47 H 0 0 N N N N N N 1.786  43.741 10.086 -6.492 -1.617 -3.743 H451 A1EPR 102 
A1EPR H471 H48 H 0 0 N N N N N N -0.857 41.883 13.175 -2.236 -1.145 -3.722 H471 A1EPR 103 
A1EPR H522 H49 H 0 0 N N N N N N 4.048  45.581 17.596 -4.179 0.721  2.535  H522 A1EPR 104 
A1EPR H521 H50 H 0 0 N N N N N N 2.659  45.395 16.471 -4.346 2.503  2.527  H521 A1EPR 105 
A1EPR H531 H51 H 0 0 N N N N N N 5.521  49.665 18.559 -3.437 2.447  -1.601 H531 A1EPR 106 
A1EPR H532 H52 H 0 0 N N N N N N 4.833  50.830 17.379 -4.583 3.743  -2.019 H532 A1EPR 107 
A1EPR H543 H53 H 0 0 N N N N N N 4.650  51.688 19.699 -2.761 5.421  -1.545 H543 A1EPR 108 
A1EPR H541 H54 H 0 0 N N N N N N 3.025  51.396 18.992 -1.632 4.064  -1.318 H541 A1EPR 109 
A1EPR H542 H55 H 0 0 N N N N N N 3.713  50.230 20.172 -2.390 4.335  -2.905 H542 A1EPR 110 
A1EPR H591 H56 H 0 0 N N N N N N -4.341 44.823 16.798 -2.491 -3.003 4.784  H591 A1EPR 111 
A1EPR H593 H57 H 0 0 N N N N N N -4.100 46.582 17.067 -4.157 -2.755 4.208  H593 A1EPR 112 
A1EPR H592 H58 H 0 0 N N N N N N -3.688 45.851 15.478 -3.281 -4.245 3.783  H592 A1EPR 113 
A1EPR H491 H61 H 0 0 N N N N N N -0.923 43.603 15.664 -1.361 -0.558 -1.084 H491 A1EPR 114 
A1EPR H271 H62 H 0 0 N N N N N N 1.821  37.717 20.365 5.382  -1.511 -2.489 H271 A1EPR 115 
A1EPR H551 H63 H 0 0 N N N N N N 3.140  50.073 16.073 -4.998 5.449  -0.207 H551 A1EPR 116 
A1EPR H2   H64 H 0 1 N N N N N N 4.143  39.558 16.409 3.250  3.495  2.221  H2   A1EPR 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 
A1EPR C10 C11  SING N N 1   
A1EPR C10 N09  SING N N 2   
A1EPR C13 C12  SING N N 3   
A1EPR C13 C14  DOUB Y N 4   
A1EPR C13 C18  SING Y N 5   
A1EPR C15 C14  SING Y N 6   
A1EPR C15 C16  DOUB Y N 7   
A1EPR C15 C51  SING N N 8   
A1EPR C17 C16  SING Y N 9   
A1EPR C17 C18  DOUB Y N 10  
A1EPR C20 C21  SING N N 11  
A1EPR C20 C05  SING N N 12  
A1EPR C22 N01  SING N N 13  
A1EPR C26 O25  SING N N 14  
A1EPR C02 C03  SING N N 15  
A1EPR C02 N01  SING N N 16  
A1EPR C03 C04  SING N N 17  
A1EPR C03 C23  SING N N 18  
A1EPR C03 O27  SING N N 19  
A1EPR C04 C05  SING N N 20  
A1EPR C04 O28  SING N N 21  
A1EPR C05 C06  SING N N 22  
A1EPR C05 C19  SING N N 23  
A1EPR C06 C07  DOUB N N 24  
A1EPR C07 C08  SING N N 25  
A1EPR C08 N09  SING N N 26  
A1EPR C11 C12  SING N N 27  
A1EPR C12 C19  SING N N 28  
A1EPR C16 O32  SING N N 29  
A1EPR C18 N01  SING N N 30  
A1EPR C19 N09  SING N N 31  
A1EPR C23 O24  DOUB N N 32  
A1EPR C23 O25  SING N N 33  
A1EPR C29 C30  SING N N 34  
A1EPR C29 O28  SING N N 35  
A1EPR C29 O31  DOUB N N 36  
A1EPR C33 O32  SING N N 37  
A1EPR C34 C35  SING N N 38  
A1EPR C34 C51  SING N N 39  
A1EPR C35 C36  SING N N 40  
A1EPR C35 C52  SING N N 41  
A1EPR C36 C37  SING N N 42  
A1EPR C37 C38  SING N N 43  
A1EPR C37 C53  SING N N 44  
A1EPR C37 O55  SING N N 45  
A1EPR C38 N39  SING N N 46  
A1EPR C40 C41  SING N N 47  
A1EPR C40 N39  SING N N 48  
A1EPR C41 C42  SING N N 49  
A1EPR C42 C43  SING Y N 50  
A1EPR C42 C50  DOUB Y N 51  
A1EPR C43 C44  DOUB Y N 52  
A1EPR C43 C48  SING Y N 53  
A1EPR C44 C45  SING Y N 54  
A1EPR C45 C46  DOUB Y N 55  
A1EPR C46 C47  SING Y N 56  
A1EPR C46 F60  SING N N 57  
A1EPR C47 C48  DOUB Y N 58  
A1EPR C48 N49  SING Y N 59  
A1EPR C50 C51  SING N N 60  
A1EPR C50 N49  SING Y N 61  
A1EPR C51 C56  SING N N 62  
A1EPR C52 N39  SING N N 63  
A1EPR C53 C54  SING N N 64  
A1EPR C56 O57  DOUB N N 65  
A1EPR C56 O58  SING N N 66  
A1EPR C59 O58  SING N N 67  
A1EPR C10 H102 SING N N 68  
A1EPR C10 H101 SING N N 69  
A1EPR C17 H171 SING N N 70  
A1EPR C20 H201 SING N N 71  
A1EPR C20 H202 SING N N 72  
A1EPR C21 H213 SING N N 73  
A1EPR C21 H212 SING N N 74  
A1EPR C21 H211 SING N N 75  
A1EPR C22 H223 SING N N 76  
A1EPR C22 H221 SING N N 77  
A1EPR C22 H222 SING N N 78  
A1EPR C26 H262 SING N N 79  
A1EPR C26 H263 SING N N 80  
A1EPR C26 H261 SING N N 81  
A1EPR C02 H1   SING N N 82  
A1EPR C04 H041 SING N N 83  
A1EPR C06 H061 SING N N 84  
A1EPR C07 H071 SING N N 85  
A1EPR C08 H081 SING N N 86  
A1EPR C11 H112 SING N N 87  
A1EPR C11 H111 SING N N 88  
A1EPR C14 H141 SING N N 89  
A1EPR C19 H191 SING N N 90  
A1EPR C30 H301 SING N N 91  
A1EPR C30 H302 SING N N 92  
A1EPR C30 H303 SING N N 93  
A1EPR C33 H332 SING N N 94  
A1EPR C33 H333 SING N N 95  
A1EPR C33 H331 SING N N 96  
A1EPR C34 H341 SING N N 97  
A1EPR C34 H342 SING N N 98  
A1EPR C35 H351 SING N N 99  
A1EPR C36 H361 SING N N 100 
A1EPR C36 H362 SING N N 101 
A1EPR C38 H382 SING N N 102 
A1EPR C38 H381 SING N N 103 
A1EPR C40 H401 SING N N 104 
A1EPR C40 H402 SING N N 105 
A1EPR C41 H411 SING N N 106 
A1EPR C41 H412 SING N N 107 
A1EPR C44 H441 SING N N 108 
A1EPR C45 H451 SING N N 109 
A1EPR C47 H471 SING N N 110 
A1EPR C52 H522 SING N N 111 
A1EPR C52 H521 SING N N 112 
A1EPR C53 H531 SING N N 113 
A1EPR C53 H532 SING N N 114 
A1EPR C54 H543 SING N N 115 
A1EPR C54 H541 SING N N 116 
A1EPR C54 H542 SING N N 117 
A1EPR C59 H591 SING N N 118 
A1EPR C59 H593 SING N N 119 
A1EPR C59 H592 SING N N 120 
A1EPR N49 H491 SING N N 121 
A1EPR O27 H271 SING N N 122 
A1EPR O55 H551 SING N N 123 
A1EPR C02 C12  SING N N 124 
A1EPR C08 H2   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 
A1EPR InChI            InChI                1.06  "InChI=1S/C46H57FN4O9/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" 
A1EPR InChIKey         InChI                1.06  OXGDRUKFSDFSBK-FXDREALHSA-N                                                                                                                                                                                                                                                                                                            
A1EPR SMILES_CANONICAL CACTVS               3.385 "CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(F)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"                                                                                                                                                                             
A1EPR SMILES           CACTVS               3.385 "CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4cc(F)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"                                                                                                                                                                                          
A1EPR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccc(cc4[nH]3)F)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"                                                                                                                                                                           
A1EPR SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(CC2CC(c3c(c4ccc(cc4[nH]3)F)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 
A1EPR "Create component" 2025-04-24 PDBC 
A1EPR "Modify atom id"   2025-05-01 PDBC 
A1EPR "Initial release"  2025-05-07 RCSB 
# 
