data_A1EPQ
# 
_chem_comp.id                                    A1EPQ 
_chem_comp.name                                  "10',11'-difluoro-12'-methoxyvinblastine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H58 F2 N4 O10" 
_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                        876.981 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EPQ 
_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        9LNL 
_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 
A1EPQ C10  C1  C 0 1 N N N N N N 4.015  39.138 17.350 -4.810 -3.372 0.594  C10  A1EPQ 1   
A1EPQ C13  C2  C 0 1 N N N N N N 3.276  42.504 18.785 -4.145 -0.364 2.656  C13  A1EPQ 2   
A1EPQ C15  C3  C 0 1 Y N N N N N 1.246  42.876 19.004 -2.155 0.476  1.401  C15  A1EPQ 3   
A1EPQ C17  C4  C 0 1 Y N N N N N 0.158  45.154 18.046 0.196  0.472  1.645  C17  A1EPQ 4   
A1EPQ C20  C5  C 0 1 Y N N N N N 0.403  43.090 20.322 -2.158 1.877  1.340  C20  A1EPQ 5   
A1EPQ C21  C6  C 0 1 N N R N N N 2.184  40.562 18.088 -3.705 -1.244 0.442  C21  A1EPQ 6   
A1EPQ C22  C7  C 0 1 N N N N N N 0.114  40.118 17.002 -2.599 -0.662 -1.696 C22  A1EPQ 7   
A1EPQ C24  C8  C 0 1 N N N N N N 0.650  42.212 22.780 -3.939 2.927  2.470  C24  A1EPQ 8   
A1EPQ C28  C9  C 0 1 N N N N N N -1.225 39.355 23.376 -1.698 2.134  -3.213 C28  A1EPQ 9   
A1EPQ C01  C10 C 0 1 N N N N N N 4.091  45.434 11.312 7.107  2.174  0.294  C01  A1EPQ 10  
A1EPQ C04  C11 C 0 1 N N R N N N 1.704  41.142 20.793 -4.314 1.245  0.748  C04  A1EPQ 11  
A1EPQ C05  C12 C 0 1 N N S N N N 1.332  39.683 20.540 -4.460 1.308  -0.757 C05  A1EPQ 12  
A1EPQ C06  C13 C 0 1 N N R N N N 0.487  39.620 19.428 -4.982 -0.033 -1.324 C06  A1EPQ 13  
A1EPQ C07  C14 C 0 1 N N R N N N 1.097  39.654 18.123 -3.915 -1.090 -1.043 C07  A1EPQ 14  
A1EPQ C08  C15 C 0 1 N N N N N N 1.505  38.157 17.674 -4.356 -2.404 -1.635 C08  A1EPQ 15  
A1EPQ C09  C16 C 0 1 N N N N N N 2.906  38.035 17.012 -4.748 -3.409 -0.910 C09  A1EPQ 16  
A1EPQ C12  C17 C 0 1 N N N N N N 4.404  41.312 18.426 -4.638 -1.824 2.494  C12  A1EPQ 17  
A1EPQ C14  C18 C 0 1 N N R N N N 2.059  41.704 19.183 -3.575 0.014  1.265  C14  A1EPQ 18  
A1EPQ C16  C19 C 0 1 Y N N N N N 1.080  43.939 17.877 -0.989 -0.247 1.557  C16  A1EPQ 19  
A1EPQ C18  C20 C 0 1 Y N N N N N -0.678 45.345 19.358 0.208  1.855  1.580  C18  A1EPQ 20  
A1EPQ C19  C21 C 0 1 Y N N N N N -0.525 44.295 20.509 -0.963 2.590  1.427  C19  A1EPQ 21  
A1EPQ C23  C22 C 0 1 N N N N N N 0.694  39.961 15.570 -1.706 -1.888 -1.897 C23  A1EPQ 22  
A1EPQ C25  C23 C 0 1 N N N N N N 0.586  39.271 21.906 -3.121 1.629  -1.369 C25  A1EPQ 23  
A1EPQ C31  C24 C 0 1 N N N N N N -1.557 38.242 19.375 -7.363 0.065  -1.261 C31  A1EPQ 24  
A1EPQ C32  C25 C 0 1 N N N N N N -2.261 36.865 19.355 -8.702 -0.257 -0.651 C32  A1EPQ 25  
A1EPQ C35  C26 C 0 1 N N N N N N -2.580 46.201 20.459 1.354  3.938  1.595  C35  A1EPQ 26  
A1EPQ C36  C27 C 0 1 N N N N N N 1.050  47.322 17.267 1.221  -1.809 1.664  C36  A1EPQ 27  
A1EPQ C37  C28 C 0 1 N N R N N N 2.430  47.008 17.961 2.277  -2.324 0.709  C37  A1EPQ 28  
A1EPQ C38  C29 C 0 1 N N N N N N 3.075  48.357 18.450 2.155  -3.698 0.076  C38  A1EPQ 29  
A1EPQ C39  C30 C 0 1 N N S N N N 3.764  49.211 17.358 3.394  -3.938 -0.806 C39  A1EPQ 30  
A1EPQ C40  C31 C 0 1 N N N N N N 4.760  48.272 16.646 4.713  -3.410 -0.226 C40  A1EPQ 31  
A1EPQ C42  C32 C 0 1 N N N N N N 3.688  46.838 14.735 5.605  -1.447 1.159  C42  A1EPQ 32  
A1EPQ C43  C33 C 0 1 N N N N N N 2.230  47.146 14.377 4.873  -0.171 1.714  C43  A1EPQ 33  
A1EPQ C44  C34 C 0 1 Y N N N N N 1.271  45.902 14.558 3.823  0.248  0.703  C44  A1EPQ 34  
A1EPQ C45  C35 C 0 1 Y N N N N N 1.230  45.015 13.502 4.186  0.875  -0.568 C45  A1EPQ 35  
A1EPQ C46  C36 C 0 1 Y N N N N N 1.955  44.977 12.131 5.423  1.253  -1.109 C46  A1EPQ 36  
A1EPQ C47  C37 C 0 1 Y N N N N N 1.628  43.830 11.223 5.398  1.841  -2.369 C47  A1EPQ 37  
A1EPQ C48  C38 C 0 1 Y N N N N N 0.655  42.789 11.599 4.211  2.046  -3.057 C48  A1EPQ 38  
A1EPQ C49  C39 C 0 1 Y N N N N N -0.030 42.837 12.911 2.981  1.676  -2.535 C49  A1EPQ 39  
A1EPQ C50  C40 C 0 1 Y N N N N N 0.307  44.026 13.864 2.982  1.083  -1.272 C50  A1EPQ 40  
A1EPQ C52  C41 C 0 1 Y N N N N N 0.383  45.478 15.559 2.476  0.179  0.742  C52  A1EPQ 41  
A1EPQ C53  C42 C 0 1 N N S N N N 0.113  46.175 16.896 1.513  -0.278 1.819  C53  A1EPQ 42  
A1EPQ C54  C43 C 0 1 N N N N N N 3.388  46.240 17.117 3.556  -2.506 1.598  C54  A1EPQ 43  
A1EPQ C55  C44 C 0 1 N N N N N N 4.554  50.396 17.882 3.162  -3.290 -2.175 C55  A1EPQ 44  
A1EPQ C56  C45 C 0 1 N N N N N N 4.032  50.989 19.239 1.979  -3.970 -2.868 C56  A1EPQ 45  
A1EPQ C58  C46 C 0 1 N N N N N N -1.340 46.616 16.778 2.016  0.044  3.202  C58  A1EPQ 46  
A1EPQ C61  C47 C 0 1 N N N N N N -3.623 45.745 16.684 2.757  1.553  4.892  C61  A1EPQ 47  
A1EPQ F62  F1  F 0 1 N N N N N N 2.215  43.720 10.017 6.563  2.223  -2.938 F62  A1EPQ 48  
A1EPQ F63  F2  F 0 1 N N N N N N 0.365  41.755 10.775 4.254  2.629  -4.275 F63  A1EPQ 49  
A1EPQ N02  N1  N 0 1 N N N N N N 0.693  41.911 21.348 -3.451 2.368  1.203  N02  A1EPQ 50  
A1EPQ N11  N2  N 0 1 N N N N N N 3.624  40.057 18.374 -4.853 -1.978 1.037  N11  A1EPQ 51  
A1EPQ N41  N3  N 0 1 N N R N N N 4.064  47.042 16.132 4.520  -2.169 0.492  N41  A1EPQ 52  
A1EPQ N51  N4  N 0 1 Y N N N N N -0.227 44.299 15.123 1.979  0.617  -0.481 N51  A1EPQ 53  
A1EPQ O03  O1  O 0 1 N N N N N N 2.877  45.981 11.784 6.593  1.063  -0.444 O03  A1EPQ 54  
A1EPQ O26  O2  O 0 1 N N N N N N 1.159  38.712 22.779 -2.139 1.705  -0.669 O26  A1EPQ 55  
A1EPQ O27  O3  O 0 1 N N N N N N -0.772 39.633 22.067 -3.019 1.829  -2.692 O27  A1EPQ 56  
A1EPQ O29  O4  O 0 1 N N N N N N 2.431  38.849 20.248 -5.386 2.344  -1.093 O29  A1EPQ 57  
A1EPQ O30  O5  O 0 1 N N N N N N -0.161 38.244 19.488 -6.237 -0.381 -0.682 O30  A1EPQ 58  
A1EPQ O33  O6  O 0 1 N N N N N N -2.147 39.275 19.304 -7.301 0.724  -2.271 O33  A1EPQ 59  
A1EPQ O34  O7  O 0 1 N N N N N N -1.546 46.444 19.519 1.394  2.511  1.668  O34  A1EPQ 60  
A1EPQ O57  O8  O 0 1 N N N N N N 2.778  49.683 16.470 3.530  -5.353 -1.005 O57  A1EPQ 61  
A1EPQ O59  O9  O 0 1 N N N N N N -1.598 47.751 16.524 2.187  -0.843 4.005  O59  A1EPQ 62  
A1EPQ O60  O10 O 0 1 N N N N N N -2.253 45.545 16.971 2.275  1.317  3.543  O60  A1EPQ 63  
A1EPQ H102 H1  H 0 0 N N N N N N 4.929  38.621 17.679 -5.706 -3.891 0.935  H102 A1EPQ 64  
A1EPQ H131 H3  H 0 0 N N N N N N 3.621  43.139 19.614 -4.977 0.291  2.916  H131 A1EPQ 65  
A1EPQ H132 H4  H 0 0 N N N N N N 3.068  43.130 17.905 -3.365 -0.308 3.415  H132 A1EPQ 66  
A1EPQ H211 H5  H 0 0 N N N N N N 2.202  41.061 17.108 -2.813 -1.850 0.602  H211 A1EPQ 67  
A1EPQ H222 H6  H 0 0 N N N N N N -0.805 39.518 17.074 -2.805 -0.200 -2.661 H222 A1EPQ 68  
A1EPQ H221 H7  H 0 0 N N N N N N -0.127 41.179 17.166 -2.090 0.055  -1.051 H221 A1EPQ 69  
A1EPQ H241 H8  H 0 0 N N N N N N 0.870  41.300 23.354 -3.286 3.741  2.784  H241 A1EPQ 70  
A1EPQ H242 H9  H 0 0 N N N N N N 1.399  42.983 23.015 -4.952 3.306  2.334  H242 A1EPQ 71  
A1EPQ H243 H10 H 0 0 N N N N N N -0.352 42.580 23.047 -3.941 2.149  3.234  H243 A1EPQ 72  
A1EPQ H283 H11 H 0 0 N N N N N N -2.281 39.647 23.469 -1.020 1.310  -2.988 H283 A1EPQ 73  
A1EPQ H281 H12 H 0 0 N N N N N N -1.123 38.279 23.578 -1.756 2.272  -4.292 H281 A1EPQ 74  
A1EPQ H282 H13 H 0 0 N N N N N N -0.623 39.923 24.101 -1.326 3.047  -2.749 H282 A1EPQ 75  
A1EPQ H013 H14 H 0 0 N N N N N N 4.784  46.248 11.052 6.403  2.443  1.082  H013 A1EPQ 76  
A1EPQ H012 H15 H 0 0 N N N N N N 4.540  44.807 12.096 8.064  1.902  0.739  H012 A1EPQ 77  
A1EPQ H011 H16 H 0 0 N N N N N N 3.894  44.821 10.420 7.245  3.023  -0.375 H011 A1EPQ 78  
A1EPQ H1   H17 H 0 1 N N N N N N 2.636  41.198 21.375 -5.294 1.325  1.219  H1   A1EPQ 79  
A1EPQ H061 H19 H 0 0 N N N N N N -0.299 40.386 19.495 -5.133 0.057  -2.400 H061 A1EPQ 80  
A1EPQ H081 H20 H 0 0 N N N N N N 0.855  37.307 17.822 -4.346 -2.514 -2.709 H081 A1EPQ 81  
A1EPQ H091 H22 H 0 0 N N N N N N 3.127  37.221 16.337 -5.045 -4.318 -1.413 H091 A1EPQ 82  
A1EPQ H121 H24 H 0 0 N N N N N N 4.883  41.511 17.456 -3.878 -2.524 2.843  H121 A1EPQ 83  
A1EPQ H122 H25 H 0 0 N N N N N N 5.173  41.258 19.210 -5.572 -1.974 3.036  H122 A1EPQ 84  
A1EPQ H161 H27 H 0 0 N N N N N N 1.627  43.818 16.954 -0.998 -1.326 1.608  H161 A1EPQ 85  
A1EPQ H191 H28 H 0 0 N N N N N N -1.072 44.419 21.432 -0.946 3.669  1.377  H191 A1EPQ 86  
A1EPQ H231 H29 H 0 0 N N N N N N -0.047 40.305 14.834 -1.500 -2.350 -0.932 H231 A1EPQ 87  
A1EPQ H233 H30 H 0 0 N N N N N N 1.609  40.564 15.477 -2.215 -2.605 -2.542 H233 A1EPQ 88  
A1EPQ H232 H31 H 0 0 N N N N N N 0.931  38.903 15.385 -0.769 -1.583 -2.362 H232 A1EPQ 89  
A1EPQ H322 H32 H 0 0 N N N N N N -3.348 37.010 19.268 -8.558 -0.856 0.249  H322 A1EPQ 90  
A1EPQ H323 H33 H 0 0 N N N N N N -1.899 36.281 18.496 -9.216 0.669  -0.392 H323 A1EPQ 91  
A1EPQ H321 H34 H 0 0 N N N N N N -2.037 36.325 20.287 -9.303 -0.817 -1.367 H321 A1EPQ 92  
A1EPQ H352 H35 H 0 0 N N N N N N -3.220 47.092 20.539 0.921  4.241  0.641  H352 A1EPQ 93  
A1EPQ H351 H36 H 0 0 N N N N N N -3.184 45.344 20.126 0.743  4.326  2.410  H351 A1EPQ 94  
A1EPQ H353 H37 H 0 0 N N N N N N -2.138 45.978 21.441 2.365  4.335  1.678  H353 A1EPQ 95  
A1EPQ H362 H38 H 0 0 N N N N N N 0.493  47.982 17.948 0.213  -1.970 1.260  H362 A1EPQ 96  
A1EPQ H361 H39 H 0 0 N N N N N N 1.276  47.863 16.336 1.292  -2.313 2.637  H361 A1EPQ 97  
A1EPQ H371 H40 H 0 0 N N N N N N 2.211  46.411 18.858 2.479  -1.616 -0.088 H371 A1EPQ 98  
A1EPQ H382 H41 H 0 0 N N N N N N 2.279  48.967 18.903 2.103  -4.455 0.857  H382 A1EPQ 99  
A1EPQ H381 H42 H 0 0 N N N N N N 3.829  48.113 19.213 1.253  -3.735 -0.535 H381 A1EPQ 100 
A1EPQ H401 H43 H 0 0 N N N N N N 5.218  48.807 15.801 5.131  -4.160 0.451  H401 A1EPQ 101 
A1EPQ H402 H44 H 0 0 N N N N N N 5.543  47.972 17.357 5.422  -3.248 -1.043 H402 A1EPQ 102 
A1EPQ H422 H45 H 0 0 N N N N N N 3.880  45.784 14.486 6.390  -1.171 0.455  H422 A1EPQ 103 
A1EPQ H421 H46 H 0 0 N N N N N N 4.329  47.483 14.117 6.023  -2.035 1.980  H421 A1EPQ 104 
A1EPQ H431 H47 H 0 0 N N N N N N 1.874  47.960 15.026 4.455  -0.370 2.689  H431 A1EPQ 105 
A1EPQ H432 H48 H 0 0 N N N N N N 2.188  47.470 13.327 5.609  0.640  1.814  H432 A1EPQ 106 
A1EPQ H491 H49 H 0 0 N N N N N N -0.739 42.075 13.199 2.064  1.840  -3.080 H491 A1EPQ 107 
A1EPQ H542 H50 H 0 0 N N N N N N 4.145  45.787 17.775 3.598  -1.839 2.437  H542 A1EPQ 108 
A1EPQ H541 H51 H 0 0 N N N N N N 2.833  45.446 16.596 3.666  -3.550 1.911  H541 A1EPQ 109 
A1EPQ H551 H52 H 0 0 N N N N N N 5.596  50.075 18.027 2.945  -2.230 -2.043 H551 A1EPQ 110 
A1EPQ H552 H53 H 0 0 N N N N N N 4.518  51.193 17.124 4.057  -3.405 -2.787 H552 A1EPQ 111 
A1EPQ H563 H54 H 0 0 N N N N N N 4.664  51.839 19.536 1.888  -3.591 -3.885 H563 A1EPQ 112 
A1EPQ H562 H55 H 0 0 N N N N N N 2.994  51.331 19.114 2.144  -5.047 -2.894 H562 A1EPQ 113 
A1EPQ H561 H56 H 0 0 N N N N N N 4.072  50.213 20.018 1.064  -3.756 -2.316 H561 A1EPQ 114 
A1EPQ H612 H57 H 0 0 N N N N N N -4.180 44.819 16.889 2.015  1.203  5.609  H612 A1EPQ 115 
A1EPQ H613 H58 H 0 0 N N N N N N -4.015 46.556 17.315 3.692  1.013  5.043  H613 A1EPQ 116 
A1EPQ H611 H59 H 0 0 N N N N N N -3.740 46.016 15.624 2.926  2.620  5.035  H611 A1EPQ 117 
A1EPQ H511 H62 H 0 0 N N N N N N -0.910 43.759 15.615 1.051  0.581  -0.758 H511 A1EPQ 118 
A1EPQ H291 H63 H 0 0 N N N N N N 2.622  38.301 21.000 -5.533 2.446  -2.043 H291 A1EPQ 119 
A1EPQ H571 H64 H 0 0 N N N N N N 3.187  50.210 15.793 4.287  -5.602 -1.553 H571 A1EPQ 120 
A1EPQ H3   H65 H 0 1 N N N N N N 4.226  39.709 16.434 -3.927 -3.859 1.007  H3   A1EPQ 121 
# 
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 
A1EPQ C10 C09  SING N N 1   
A1EPQ C10 N11  SING N N 2   
A1EPQ C13 C12  SING N N 3   
A1EPQ C13 C14  SING N N 4   
A1EPQ C15 C20  DOUB Y N 5   
A1EPQ C15 C14  SING N N 6   
A1EPQ C15 C16  SING Y N 7   
A1EPQ C17 C16  DOUB Y N 8   
A1EPQ C17 C18  SING Y N 9   
A1EPQ C17 C53  SING N N 10  
A1EPQ C20 C19  SING Y N 11  
A1EPQ C20 N02  SING N N 12  
A1EPQ C21 C07  SING N N 13  
A1EPQ C21 C14  SING N N 14  
A1EPQ C21 N11  SING N N 15  
A1EPQ C22 C07  SING N N 16  
A1EPQ C22 C23  SING N N 17  
A1EPQ C24 N02  SING N N 18  
A1EPQ C28 O27  SING N N 19  
A1EPQ C01 O03  SING N N 20  
A1EPQ C04 C05  SING N N 21  
A1EPQ C04 N02  SING N N 22  
A1EPQ C05 C06  SING N N 23  
A1EPQ C05 C25  SING N N 24  
A1EPQ C05 O29  SING N N 25  
A1EPQ C06 C07  SING N N 26  
A1EPQ C06 O30  SING N N 27  
A1EPQ C07 C08  SING N N 28  
A1EPQ C08 C09  DOUB N N 29  
A1EPQ C12 N11  SING N N 30  
A1EPQ C18 C19  DOUB Y N 31  
A1EPQ C18 O34  SING N N 32  
A1EPQ C25 O26  DOUB N N 33  
A1EPQ C25 O27  SING N N 34  
A1EPQ C31 C32  SING N N 35  
A1EPQ C31 O30  SING N N 36  
A1EPQ C31 O33  DOUB N N 37  
A1EPQ C35 O34  SING N N 38  
A1EPQ C36 C37  SING N N 39  
A1EPQ C36 C53  SING N N 40  
A1EPQ C37 C38  SING N N 41  
A1EPQ C37 C54  SING N N 42  
A1EPQ C38 C39  SING N N 43  
A1EPQ C39 C40  SING N N 44  
A1EPQ C39 C55  SING N N 45  
A1EPQ C39 O57  SING N N 46  
A1EPQ C40 N41  SING N N 47  
A1EPQ C42 C43  SING N N 48  
A1EPQ C42 N41  SING N N 49  
A1EPQ C43 C44  SING N N 50  
A1EPQ C44 C45  SING Y N 51  
A1EPQ C44 C52  DOUB Y N 52  
A1EPQ C45 C46  DOUB Y N 53  
A1EPQ C45 C50  SING Y N 54  
A1EPQ C46 C47  SING Y N 55  
A1EPQ C46 O03  SING N N 56  
A1EPQ C47 C48  DOUB Y N 57  
A1EPQ C47 F62  SING N N 58  
A1EPQ C48 C49  SING Y N 59  
A1EPQ C48 F63  SING N N 60  
A1EPQ C49 C50  DOUB Y N 61  
A1EPQ C50 N51  SING Y N 62  
A1EPQ C52 C53  SING N N 63  
A1EPQ C52 N51  SING Y N 64  
A1EPQ C53 C58  SING N N 65  
A1EPQ C54 N41  SING N N 66  
A1EPQ C55 C56  SING N N 67  
A1EPQ C58 O59  DOUB N N 68  
A1EPQ C58 O60  SING N N 69  
A1EPQ C61 O60  SING N N 70  
A1EPQ C10 H102 SING N N 71  
A1EPQ C13 H131 SING N N 72  
A1EPQ C13 H132 SING N N 73  
A1EPQ C21 H211 SING N N 74  
A1EPQ C22 H222 SING N N 75  
A1EPQ C22 H221 SING N N 76  
A1EPQ C24 H241 SING N N 77  
A1EPQ C24 H242 SING N N 78  
A1EPQ C24 H243 SING N N 79  
A1EPQ C28 H283 SING N N 80  
A1EPQ C28 H281 SING N N 81  
A1EPQ C28 H282 SING N N 82  
A1EPQ C01 H013 SING N N 83  
A1EPQ C01 H012 SING N N 84  
A1EPQ C01 H011 SING N N 85  
A1EPQ C04 H1   SING N N 86  
A1EPQ C06 H061 SING N N 87  
A1EPQ C08 H081 SING N N 88  
A1EPQ C09 H091 SING N N 89  
A1EPQ C12 H121 SING N N 90  
A1EPQ C12 H122 SING N N 91  
A1EPQ C16 H161 SING N N 92  
A1EPQ C19 H191 SING N N 93  
A1EPQ C23 H231 SING N N 94  
A1EPQ C23 H233 SING N N 95  
A1EPQ C23 H232 SING N N 96  
A1EPQ C32 H322 SING N N 97  
A1EPQ C32 H323 SING N N 98  
A1EPQ C32 H321 SING N N 99  
A1EPQ C35 H352 SING N N 100 
A1EPQ C35 H351 SING N N 101 
A1EPQ C35 H353 SING N N 102 
A1EPQ C36 H362 SING N N 103 
A1EPQ C36 H361 SING N N 104 
A1EPQ C37 H371 SING N N 105 
A1EPQ C38 H382 SING N N 106 
A1EPQ C38 H381 SING N N 107 
A1EPQ C40 H401 SING N N 108 
A1EPQ C40 H402 SING N N 109 
A1EPQ C42 H422 SING N N 110 
A1EPQ C42 H421 SING N N 111 
A1EPQ C43 H431 SING N N 112 
A1EPQ C43 H432 SING N N 113 
A1EPQ C49 H491 SING N N 114 
A1EPQ C54 H542 SING N N 115 
A1EPQ C54 H541 SING N N 116 
A1EPQ C55 H551 SING N N 117 
A1EPQ C55 H552 SING N N 118 
A1EPQ C56 H563 SING N N 119 
A1EPQ C56 H562 SING N N 120 
A1EPQ C56 H561 SING N N 121 
A1EPQ C61 H612 SING N N 122 
A1EPQ C61 H613 SING N N 123 
A1EPQ C61 H611 SING N N 124 
A1EPQ N51 H511 SING N N 125 
A1EPQ O29 H291 SING N N 126 
A1EPQ O57 H571 SING N N 127 
A1EPQ C04 C14  SING N N 128 
A1EPQ C10 H3   SING N N 129 
# 
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 
A1EPQ InChI            InChI                1.06  "InChI=1S/C47H58F2N4O10/c1-9-43(57)21-26-22-46(41(55)61-7,37-27(12-16-52(23-26)24-43)34-31(50-37)19-30(48)35(49)36(34)60-6)29-18-28-32(20-33(29)59-5)51(4)39-45(28)14-17-53-15-11-13-44(10-2,38(45)53)40(63-25(3)54)47(39,58)42(56)62-8/h11,13,18-20,26,38-40,50,57-58H,9-10,12,14-17,21-24H2,1-8H3/t26-,38-,39+,40+,43-,44+,45+,46-,47-/m0/s1" 
A1EPQ InChIKey         InChI                1.06  VGIXSHDRLZHSPP-PEAUBOKCSA-N                                                                                                                                                                                                                                                                                                                     
A1EPQ SMILES_CANONICAL CACTVS               3.385 "CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(F)c(F)c(OC)c34)[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"                                                                                                                                                                               
A1EPQ SMILES           CACTVS               3.385 "CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4cc(F)c(F)c(OC)c34)[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"                                                                                                                                                                                            
A1EPQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(C[C@H]2C[C@@](c3c(c4c([nH]3)cc(c(c4OC)F)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"                                                                                                                                                                             
A1EPQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(CC2CC(c3c(c4c([nH]3)cc(c(c4OC)F)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 
A1EPQ "Create component"   2025-04-24 PDBC 
A1EPQ "Other modification" 2025-05-01 PDBC 
A1EPQ "Initial release"    2025-05-07 RCSB 
# 
