data_A1EPT
# 
_chem_comp.id                                    A1EPT 
_chem_comp.name                                  "10'-methoxyvinblastine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H60 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                        841.000 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EPT 
_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        9LNX 
_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 
A1EPT C10  C1  C 0 1 N N N N N N -4.431 40.597 -18.250 -2.410 3.736  -0.757 C10  A1EPT 1   
A1EPT C13  C2  C 0 1 Y N N N N N -1.554 42.466 -18.923 -1.560 0.647  -1.237 C13  A1EPT 2   
A1EPT C15  C3  C 0 1 Y N N N N N -0.099 44.653 -18.089 0.739  0.232  -1.597 C15  A1EPT 3   
A1EPT C17  C4  C 0 1 Y N N N N N 0.488  43.412 -20.491 -0.861 -1.539 -2.022 C17  A1EPT 4   
A1EPT C20  C5  C 0 1 N N N N N N -0.125 39.855 -16.991 -2.666 0.648  2.622  C20  A1EPT 5   
A1EPT C21  C6  C 0 1 N N N N N N -0.514 40.172 -15.511 -3.403 -0.096 3.737  C21  A1EPT 6   
A1EPT C22  C7  C 0 1 N N N N N N -1.288 41.583 -22.646 -3.725 -1.614 -2.719 C22  A1EPT 7   
A1EPT C26  C8  C 0 1 N N N N N N 1.387  39.320 -23.132 -6.374 -3.191 -1.321 C26  A1EPT 8   
A1EPT C02  C9  C 0 1 N N R N N N -2.022 40.481 -20.562 -3.937 0.398  -1.361 C02  A1EPT 9   
A1EPT C03  C10 C 0 1 N N S N N N -1.436 39.090 -20.304 -5.018 0.196  -0.305 C03  A1EPT 10  
A1EPT C04  C11 C 0 1 N N R N N N -0.707 39.115 -19.236 -4.341 -0.160 1.022  C04  A1EPT 11  
A1EPT C05  C12 C 0 1 N N R N N N -1.331 39.372 -17.902 -3.670 1.104  1.562  C05  A1EPT 12  
A1EPT C06  C13 C 0 1 N N N N N N -1.704 38.285 -17.366 -4.689 1.946  2.267  C06  A1EPT 13  
A1EPT C07  C14 C 0 1 N N N N N N -2.826 38.179 -16.955 -4.957 3.166  1.915  C07  A1EPT 14  
A1EPT C08  C15 C 0 1 N N N N N N -4.027 38.988 -17.754 -4.273 3.820  0.752  C08  A1EPT 15  
A1EPT C11  C16 C 0 1 N N N N N N -3.313 41.890 -18.815 -2.917 2.655  -1.742 C11  A1EPT 16  
A1EPT C12  C17 C 0 1 N N R N N N -2.489 41.355 -19.008 -2.843 1.352  -0.895 C12  A1EPT 17  
A1EPT C14  C18 C 0 1 Y N N N N N -1.237 43.590 -17.874 -0.261 1.115  -1.209 C14  A1EPT 18  
A1EPT C16  C19 C 0 1 Y N N N N N 0.771  44.557 -19.445 0.444  -1.060 -1.996 C16  A1EPT 19  
A1EPT C18  C20 C 0 1 Y N N N N N -0.626 42.399 -20.221 -1.872 -0.660 -1.627 C18  A1EPT 20  
A1EPT C19  C21 C 0 1 N N R N N N -2.395 40.496 -17.876 -2.887 1.823  0.527  C19  A1EPT 21  
A1EPT C23  C22 C 0 1 N N N N N N -0.564 38.826 -21.780 -5.932 -0.927 -0.724 C23  A1EPT 22  
A1EPT C29  C23 C 0 1 N N N N N N 1.511  37.927 -19.200 -5.586 -1.951 1.982  C29  A1EPT 23  
A1EPT C30  C24 C 0 1 N N N N N N 2.374  36.778 -19.763 -6.605 -2.514 2.939  C30  A1EPT 24  
A1EPT C33  C25 C 0 1 N N N N N N 1.552  46.672 -20.180 1.102  -3.207 -2.777 C33  A1EPT 25  
A1EPT C34  C26 C 0 1 N N N N N N -0.849 46.951 -17.501 2.242  2.108  -0.910 C34  A1EPT 26  
A1EPT C35  C27 C 0 1 N N R N N N -2.333 46.642 -17.960 3.370  2.033  0.099  C35  A1EPT 27  
A1EPT C36  C28 C 0 1 N N N N N N -3.054 47.921 -18.506 3.539  3.108  1.158  C36  A1EPT 28  
A1EPT C37  C29 C 0 1 N N S N N N -3.675 48.823 -17.420 4.787  2.778  1.995  C37  A1EPT 29  
A1EPT C38  C30 C 0 1 N N N N N N -4.617 47.997 -16.528 5.971  2.213  1.197  C38  A1EPT 30  
A1EPT C40  C31 C 0 1 N N N N N N -3.342 46.756 -14.547 6.435  0.672  -0.797 C40  A1EPT 31  
A1EPT C41  C32 C 0 1 N N N N N N -1.837 47.104 -14.397 5.448  -0.142 -1.713 C41  A1EPT 32  
A1EPT C42  C33 C 0 1 Y N N N N N -0.888 45.853 -14.477 4.312  -0.643 -0.842 C42  A1EPT 33  
A1EPT C43  C34 C 0 1 Y N N N N N -0.674 45.031 -13.353 4.516  -1.715 0.135  C43  A1EPT 34  
A1EPT C44  C35 C 0 1 Y N N N N N -1.223 45.083 -11.879 5.647  -2.468 0.467  C44  A1EPT 35  
A1EPT C45  C36 C 0 1 Y N N N N N -0.788 44.025 -10.885 5.487  -3.424 1.439  C45  A1EPT 36  
A1EPT C46  C37 C 0 1 Y N N N N N 0.150  42.930 -11.311 4.267  -3.637 2.069  C46  A1EPT 37  
A1EPT C47  C38 C 0 1 Y N N N N N 0.671  42.892 -12.732 3.135  -2.892 1.761  C47  A1EPT 38  
A1EPT C48  C39 C 0 1 Y N N N N N 0.216  44.002 -13.750 3.277  -1.914 0.778  C48  A1EPT 39  
A1EPT C50  C40 C 0 1 Y N N N N N -0.141 45.311 -15.559 3.011  -0.292 -0.781 C50  A1EPT 40  
A1EPT C51  C41 C 0 1 N N S N N N 0.078  45.782 -17.023 2.191  0.697  -1.585 C51  A1EPT 41  
A1EPT C52  C42 C 0 1 N N N N N N -3.243 45.957 -16.923 4.673  2.228  -0.751 C52  A1EPT 42  
A1EPT C53  C43 C 0 1 N N N N N N -4.500 49.985 -18.041 4.403  1.774  3.086  C53  A1EPT 43  
A1EPT C54  C44 C 0 1 N N N N N N -3.813 50.712 -19.242 3.362  2.402  4.015  C54  A1EPT 44  
A1EPT C56  C45 C 0 1 N N N N N N 1.593  46.193 -16.982 2.639  0.763  -3.023 C56  A1EPT 45  
A1EPT C59  C46 C 0 1 N N N N N N 3.936  45.503 -17.048 3.062  -0.205 -5.159 C59  A1EPT 46  
A1EPT C61  C47 C 0 1 N N N N N N -0.346 41.334 -9.564  5.364  -5.353 3.296  C61  A1EPT 47  
A1EPT N01  N1  N 0 1 N N N N N N -1.084 41.204 -21.230 -3.233 -0.901 -1.533 N01  A1EPT 48  
A1EPT N09  N2  N 0 1 N N N N N N -3.905 40.028 -17.683 -2.920 3.283  0.570  N09  A1EPT 49  
A1EPT N39  N3  N 0 1 N N R N N N -3.876 46.821 -15.924 5.524  1.350  0.126  N39  A1EPT 50  
A1EPT N49  N4  N 0 1 Y N N N N N 0.558  44.180 -15.099 2.407  -1.019 0.240  N49  A1EPT 51  
A1EPT O24  O1  O 0 1 N N N N N N -1.160 38.526 -22.775 -7.111 -0.718 -0.884 O24  A1EPT 52  
A1EPT O25  O2  O 0 1 N N N N N N 0.845  39.018 -21.847 -5.436 -2.159 -0.919 O25  A1EPT 53  
A1EPT O27  O3  O 0 1 N N N N N N -2.515 38.176 -20.242 -5.771 1.401  -0.152 O27  A1EPT 54  
A1EPT O28  O4  O 0 1 N N N N N N 0.114  37.738 -19.089 -5.334 -0.632 1.969  O28  A1EPT 55  
A1EPT O31  O5  O 0 1 N N N N N N 2.011  38.958 -18.865 -4.996 -2.686 1.227  O31  A1EPT 56  
A1EPT O32  O6  O 0 1 N N N N N N 1.853  45.384 -19.766 1.458  -1.883 -2.374 O32  A1EPT 57  
A1EPT O55  O7  O 0 1 N N N N N N -2.692 49.383 -16.555 5.222  3.985  2.639  O55  A1EPT 58  
A1EPT O57  O8  O 0 1 N N N N N N 1.929  47.346 -16.889 3.016  1.811  -3.490 O57  A1EPT 59  
A1EPT O58  O9  O 0 1 N N N N N N 2.558  45.131 -17.026 2.618  -0.343 -3.783 O58  A1EPT 60  
A1EPT O60  O10 O 0 1 N N N N N N 0.600  41.932 -10.415 4.177  -4.609 3.015  O60  A1EPT 61  
A1EPT H101 H1  H 0 0 N N N N N N -4.823 40.028 -19.106 -1.321 3.771  -0.755 H101 A1EPT 62  
A1EPT H102 H2  H 0 0 N N N N N N -5.268 41.033 -17.685 -2.823 4.712  -1.012 H102 A1EPT 63  
A1EPT H171 H4  H 0 0 N N N N N N 1.077  43.343 -21.393 -1.084 -2.549 -2.333 H171 A1EPT 64  
A1EPT H202 H5  H 0 0 N N N N N N 0.298  40.767 -17.437 -2.159 1.518  3.040  H202 A1EPT 65  
A1EPT H201 H6  H 0 0 N N N N N N 0.638  39.062 -16.983 -1.932 -0.016 2.166  H201 A1EPT 66  
A1EPT H212 H7  H 0 0 N N N N N N 0.380  40.497 -14.958 -4.137 0.568  4.194  H212 A1EPT 67  
A1EPT H211 H8  H 0 0 N N N N N N -1.268 40.973 -15.494 -3.910 -0.966 3.319  H211 A1EPT 68  
A1EPT H213 H9  H 0 0 N N N N N N -0.928 39.269 -15.039 -2.688 -0.421 4.493  H213 A1EPT 69  
A1EPT H222 H10 H 0 0 N N N N N N -0.421 42.161 -23.000 -3.404 -1.088 -3.618 H222 A1EPT 70  
A1EPT H223 H11 H 0 0 N N N N N N -1.397 40.675 -23.257 -3.323 -2.627 -2.727 H223 A1EPT 71  
A1EPT H221 H12 H 0 0 N N N N N N -2.197 42.195 -22.734 -4.814 -1.656 -2.692 H221 A1EPT 72  
A1EPT H263 H13 H 0 0 N N N N N N 2.477  39.444 -23.051 -5.845 -4.136 -1.444 H263 A1EPT 73  
A1EPT H262 H14 H 0 0 N N N N N N 1.163  38.497 -23.827 -7.142 -3.303 -0.556 H262 A1EPT 74  
A1EPT H261 H15 H 0 0 N N N N N N 0.939  40.251 -23.509 -6.840 -2.910 -2.266 H261 A1EPT 75  
A1EPT H2   H16 H 0 1 N N N N N N -2.951 40.381 -21.143 -4.374 0.729  -2.303 H2   A1EPT 76  
A1EPT H041 H18 H 0 0 N N N N N N 0.065  39.888 -19.361 -3.591 -0.933 0.857  H041 A1EPT 77  
A1EPT H061 H19 H 0 0 N N N N N N -1.015 37.458 -17.280 -5.223 1.519  3.103  H061 A1EPT 78  
A1EPT H071 H21 H 0 0 N N N N N N -3.045 37.573 -16.088 -5.692 3.725  2.474  H071 A1EPT 79  
A1EPT H081 H23 H 0 0 N N N N N N -4.008 38.698 -18.815 -4.854 3.641  -0.153 H081 A1EPT 80  
A1EPT H082 H24 H 0 0 N N N N N N -4.997 38.711 -17.315 -4.211 4.894  0.930  H082 A1EPT 81  
A1EPT H112 H25 H 0 0 N N N N N N -3.134 42.641 -18.031 -3.943 2.860  -2.046 H112 A1EPT 82  
A1EPT H111 H26 H 0 0 N N N N N N -3.694 42.387 -19.719 -2.262 2.588  -2.611 H111 A1EPT 83  
A1EPT H141 H29 H 0 0 N N N N N N -1.824 43.635 -16.969 -0.032 2.124  -0.898 H141 A1EPT 84  
A1EPT H191 H30 H 0 0 N N N N N N -2.161 41.120 -17.001 -1.861 1.643  0.849  H191 A1EPT 85  
A1EPT H302 H31 H 0 0 N N N N N N 3.429  37.087 -19.783 -7.587 -2.516 2.465  H302 A1EPT 86  
A1EPT H303 H32 H 0 0 N N N N N N 2.265  35.890 -19.123 -6.328 -3.534 3.206  H303 A1EPT 87  
A1EPT H301 H33 H 0 0 N N N N N N 2.043  36.537 -20.784 -6.638 -1.899 3.839  H301 A1EPT 88  
A1EPT H332 H34 H 0 0 N N N N N N 2.484  47.214 -20.400 0.603  -3.717 -1.952 H332 A1EPT 89  
A1EPT H331 H35 H 0 0 N N N N N N 0.930  46.630 -21.086 0.430  -3.158 -3.634 H331 A1EPT 90  
A1EPT H333 H36 H 0 0 N N N N N N 1.003  47.195 -19.382 2.002  -3.757 -3.052 H333 A1EPT 91  
A1EPT H341 H37 H 0 0 N N N N N N -0.345 47.429 -18.354 1.288  2.335  -0.416 H341 A1EPT 92  
A1EPT H342 H38 H 0 0 N N N N N N -0.916 47.666 -16.667 2.439  2.886  -1.660 H342 A1EPT 93  
A1EPT H351 H39 H 0 0 N N N N N N -2.250 45.949 -18.810 3.397  1.072  0.603  H351 A1EPT 94  
A1EPT H361 H40 H 0 0 N N N N N N -2.318 48.516 -19.066 3.662  4.077  0.675  H361 A1EPT 95  
A1EPT H362 H41 H 0 0 N N N N N N -3.858 47.598 -19.184 2.658  3.125  1.798  H362 A1EPT 96  
A1EPT H382 H42 H 0 0 N N N N N N -5.004 48.636 -15.720 6.546  3.042  0.778  H382 A1EPT 97  
A1EPT H381 H43 H 0 0 N N N N N N -5.456 47.624 -17.134 6.619  1.648  1.871  H381 A1EPT 98  
A1EPT H402 H44 H 0 0 N N N N N N -3.492 45.732 -14.173 7.109  -0.002 -0.266 H402 A1EPT 99  
A1EPT H401 H45 H 0 0 N N N N N N -3.916 47.460 -13.927 7.005  1.389  -1.390 H401 A1EPT 100 
A1EPT H412 H46 H 0 0 N N N N N N -1.560 47.802 -15.201 5.108  0.463  -2.537 H412 A1EPT 101 
A1EPT H411 H47 H 0 0 N N N N N N -1.689 47.591 -13.422 5.987  -1.011 -2.118 H411 A1EPT 102 
A1EPT H441 H48 H 0 0 N N N N N N -1.904 45.866 -11.579 6.598  -2.305 -0.016 H441 A1EPT 103 
A1EPT H451 H49 H 0 0 N N N N N N -1.152 44.058 -9.869  6.335  -4.030 1.722  H451 A1EPT 104 
A1EPT H471 H50 H 0 0 N N N N N N 1.348  42.111 -13.044 2.192  -3.064 2.258  H471 A1EPT 105 
A1EPT H522 H51 H 0 0 N N N N N N -4.045 45.442 -17.473 4.583  1.888  -1.763 H522 A1EPT 106 
A1EPT H521 H52 H 0 0 N N N N N N -2.634 45.216 -16.384 5.011  3.269  -0.709 H521 A1EPT 107 
A1EPT H531 H53 H 0 0 N N N N N N -5.458 49.574 -18.393 3.986  0.879  2.625  H531 A1EPT 108 
A1EPT H532 H54 H 0 0 N N N N N N -4.688 50.729 -17.253 5.289  1.506  3.662  H532 A1EPT 109 
A1EPT H542 H55 H 0 0 N N N N N N -4.470 51.513 -19.611 3.172  1.733  4.854  H542 A1EPT 110 
A1EPT H543 H56 H 0 0 N N N N N N -2.858 51.145 -18.910 3.737  3.355  4.388  H543 A1EPT 111 
A1EPT H541 H57 H 0 0 N N N N N N -3.627 49.989 -20.050 2.436  2.567  3.464  H541 A1EPT 112 
A1EPT H591 H58 H 0 0 N N N N N N 4.560  44.598 -17.081 2.995  -1.170 -5.661 H591 A1EPT 113 
A1EPT H593 H59 H 0 0 N N N N N N 4.135  46.119 -17.938 2.430  0.518  -5.674 H593 A1EPT 114 
A1EPT H592 H60 H 0 0 N N N N N N 4.174  46.080 -16.142 4.096  0.141  -5.173 H592 A1EPT 115 
A1EPT H613 H61 H 0 0 N N N N N N 0.151  40.584 -8.932  5.155  -6.094 4.067  H613 A1EPT 116 
A1EPT H611 H62 H 0 0 N N N N N N -0.805 42.105 -8.927  5.701  -5.856 2.390  H611 A1EPT 117 
A1EPT H612 H63 H 0 0 N N N N N N -1.125 40.846 -10.168 6.143  -4.675 3.646  H612 A1EPT 118 
A1EPT H491 H66 H 0 0 N N N N N N 1.182  43.610 -15.633 1.499  -0.901 0.555  H491 A1EPT 119 
A1EPT H271 H67 H 0 0 N N N N N N -2.648 37.783 -21.097 -6.477 1.343  0.507  H271 A1EPT 120 
A1EPT H551 H68 H 0 0 N N N N N N -3.117 49.929 -15.904 6.007  3.875  3.192  H551 A1EPT 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 
A1EPT C10 N09  SING N N 1   
A1EPT C13 C12  SING N N 2   
A1EPT C13 C14  DOUB Y N 3   
A1EPT C13 C18  SING Y N 4   
A1EPT C15 C14  SING Y N 5   
A1EPT C15 C16  DOUB Y N 6   
A1EPT C15 C51  SING N N 7   
A1EPT C17 C16  SING Y N 8   
A1EPT C17 C18  DOUB Y N 9   
A1EPT C20 C21  SING N N 10  
A1EPT C20 C05  SING N N 11  
A1EPT C22 N01  SING N N 12  
A1EPT C26 O25  SING N N 13  
A1EPT C02 C03  SING N N 14  
A1EPT C02 N01  SING N N 15  
A1EPT C03 C04  SING N N 16  
A1EPT C03 O27  SING N N 17  
A1EPT C04 C05  SING N N 18  
A1EPT C04 O28  SING N N 19  
A1EPT C05 C06  SING N N 20  
A1EPT C05 C19  SING N N 21  
A1EPT C06 C07  DOUB N N 22  
A1EPT C07 C08  SING N N 23  
A1EPT C08 N09  SING N N 24  
A1EPT C11 C12  SING N N 25  
A1EPT C12 C19  SING N N 26  
A1EPT C16 O32  SING N N 27  
A1EPT C18 N01  SING N N 28  
A1EPT C19 N09  SING N N 29  
A1EPT C23 O24  DOUB N N 30  
A1EPT C23 O25  SING N N 31  
A1EPT C29 C30  SING N N 32  
A1EPT C29 O28  SING N N 33  
A1EPT C29 O31  DOUB N N 34  
A1EPT C33 O32  SING N N 35  
A1EPT C34 C35  SING N N 36  
A1EPT C34 C51  SING N N 37  
A1EPT C35 C36  SING N N 38  
A1EPT C35 C52  SING N N 39  
A1EPT C36 C37  SING N N 40  
A1EPT C37 C38  SING N N 41  
A1EPT C37 C53  SING N N 42  
A1EPT C37 O55  SING N N 43  
A1EPT C38 N39  SING N N 44  
A1EPT C40 C41  SING N N 45  
A1EPT C40 N39  SING N N 46  
A1EPT C41 C42  SING N N 47  
A1EPT C42 C43  SING Y N 48  
A1EPT C42 C50  DOUB Y N 49  
A1EPT C43 C44  DOUB Y N 50  
A1EPT C43 C48  SING Y N 51  
A1EPT C44 C45  SING Y N 52  
A1EPT C45 C46  DOUB Y N 53  
A1EPT C46 C47  SING Y N 54  
A1EPT C46 O60  SING N N 55  
A1EPT C47 C48  DOUB Y N 56  
A1EPT C48 N49  SING Y N 57  
A1EPT C50 C51  SING N N 58  
A1EPT C50 N49  SING Y N 59  
A1EPT C51 C56  SING N N 60  
A1EPT C52 N39  SING N N 61  
A1EPT C53 C54  SING N N 62  
A1EPT C56 O57  DOUB N N 63  
A1EPT C56 O58  SING N N 64  
A1EPT C59 O58  SING N N 65  
A1EPT C61 O60  SING N N 66  
A1EPT C03 C23  SING N N 67  
A1EPT C10 H101 SING N N 68  
A1EPT C10 H102 SING N N 69  
A1EPT C17 H171 SING N N 70  
A1EPT C20 H202 SING N N 71  
A1EPT C20 H201 SING N N 72  
A1EPT C21 H212 SING N N 73  
A1EPT C21 H211 SING N N 74  
A1EPT C21 H213 SING N N 75  
A1EPT C22 H222 SING N N 76  
A1EPT C22 H223 SING N N 77  
A1EPT C22 H221 SING N N 78  
A1EPT C26 H263 SING N N 79  
A1EPT C26 H262 SING N N 80  
A1EPT C26 H261 SING N N 81  
A1EPT C02 H2   SING N N 82  
A1EPT C04 H041 SING N N 83  
A1EPT C06 H061 SING N N 84  
A1EPT C07 H071 SING N N 85  
A1EPT C08 H081 SING N N 86  
A1EPT C08 H082 SING N N 87  
A1EPT C11 H112 SING N N 88  
A1EPT C11 H111 SING N N 89  
A1EPT C14 H141 SING N N 90  
A1EPT C19 H191 SING N N 91  
A1EPT C30 H302 SING N N 92  
A1EPT C30 H303 SING N N 93  
A1EPT C30 H301 SING N N 94  
A1EPT C33 H332 SING N N 95  
A1EPT C33 H331 SING N N 96  
A1EPT C33 H333 SING N N 97  
A1EPT C34 H341 SING N N 98  
A1EPT C34 H342 SING N N 99  
A1EPT C35 H351 SING N N 100 
A1EPT C36 H361 SING N N 101 
A1EPT C36 H362 SING N N 102 
A1EPT C38 H382 SING N N 103 
A1EPT C38 H381 SING N N 104 
A1EPT C40 H402 SING N N 105 
A1EPT C40 H401 SING N N 106 
A1EPT C41 H412 SING N N 107 
A1EPT C41 H411 SING N N 108 
A1EPT C44 H441 SING N N 109 
A1EPT C45 H451 SING N N 110 
A1EPT C47 H471 SING N N 111 
A1EPT C52 H522 SING N N 112 
A1EPT C52 H521 SING N N 113 
A1EPT C53 H531 SING N N 114 
A1EPT C53 H532 SING N N 115 
A1EPT C54 H542 SING N N 116 
A1EPT C54 H543 SING N N 117 
A1EPT C54 H541 SING N N 118 
A1EPT C59 H591 SING N N 119 
A1EPT C59 H593 SING N N 120 
A1EPT C59 H592 SING N N 121 
A1EPT C61 H613 SING N N 122 
A1EPT C61 H611 SING N N 123 
A1EPT C61 H612 SING N N 124 
A1EPT N49 H491 SING N N 125 
A1EPT O27 H271 SING N N 126 
A1EPT O55 H551 SING N N 127 
A1EPT C12 C02  SING N N 128 
A1EPT C10 C11  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 
A1EPT InChI            InChI                1.06  "InChI=1S/C47H60N4O10/c1-9-43(55)23-28-24-46(41(53)59-7,37-31(14-18-50(25-28)26-43)30-13-12-29(57-5)20-34(30)48-37)33-21-32-35(22-36(33)58-6)49(4)39-45(32)16-19-51-17-11-15-44(10-2,38(45)51)40(61-27(3)52)47(39,56)42(54)60-8/h11-13,15,20-22,28,38-40,48,55-56H,9-10,14,16-19,23-26H2,1-8H3/t28-,38-,39+,40+,43-,44+,45+,46-,47-/m0/s1" 
A1EPT InChIKey         InChI                1.06  ZHXGWQQGBFGQPC-SYWRHQDJSA-N                                                                                                                                                                                                                                                                                                                
A1EPT SMILES_CANONICAL CACTVS               3.385 "CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(OC)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"                                                                                                                                                                                
A1EPT SMILES           CACTVS               3.385 "CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4cc(OC)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"                                                                                                                                                                                             
A1EPT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccc(cc4[nH]3)OC)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"                                                                                                                                                                              
A1EPT SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(CC2CC(c3c(c4ccc(cc4[nH]3)OC)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 
A1EPT "Create component" 2025-04-24 PDBC 
A1EPT "Initial release"  2025-05-07 RCSB 
# 
