data_A1AD6
# 
_chem_comp.id                                    A1AD6 
_chem_comp.name                                  "(4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H43 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-05 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        661.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AD6 
_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        8VVE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AD6 N1  N1  N 0 1 N N N N N N 167.899 157.302 118.840 -5.260 1.178  -1.115 N1  A1AD6 1  
A1AD6 N3  N2  N 0 1 Y N N N N N 167.179 155.979 125.145 -0.005 0.097  2.419  N3  A1AD6 2  
A1AD6 C4  C1  C 0 1 N N S N N N 168.128 159.492 127.180 2.908  -0.762 -0.382 C4  A1AD6 3  
A1AD6 C5  C2  C 0 1 N N R N N N 167.465 155.374 122.725 -2.553 0.032  2.065  C5  A1AD6 4  
A1AD6 C6  C3  C 0 1 N N R N N N 167.006 157.082 127.405 2.542  0.101  2.053  C6  A1AD6 5  
A1AD6 C7  C4  C 0 1 N N R N N N 168.536 157.991 119.998 -3.986 0.568  -1.510 C7  A1AD6 6  
A1AD6 C8  C5  C 0 1 N N R N N N 168.049 160.826 128.020 3.954  -0.624 -1.497 C8  A1AD6 7  
A1AD6 C10 C6  C 0 1 N N N N N N 167.676 159.573 125.689 1.625  -0.054 -0.843 C10 A1AD6 8  
A1AD6 C13 C7  C 0 1 N N N N N N 167.491 155.254 120.213 -4.833 0.710  1.249  C13 A1AD6 9  
A1AD6 C15 C8  C 0 1 Y N N N N N 167.439 156.340 123.856 -1.113 0.053  1.628  C15 A1AD6 10 
A1AD6 C17 C9  C 0 1 Y N N N N N 169.430 155.901 121.692 -3.630 -1.337 0.493  C17 A1AD6 11 
A1AD6 C20 C10 C 0 1 N N N N N N 166.597 161.349 128.352 4.210  0.812  -1.925 C20 A1AD6 12 
A1AD6 C21 C11 C 0 1 N N N N N N 167.981 155.836 118.879 -5.815 0.538  0.085  C21 A1AD6 13 
A1AD6 C22 C12 C 0 1 N N N N N N 168.358 159.542 130.116 5.784  -0.589 0.094  C22 A1AD6 14 
A1AD6 C24 C13 C 0 1 Y N N N N N 165.520 160.304 128.223 4.032  1.808  -0.826 C24 A1AD6 15 
A1AD6 C26 C14 C 0 1 Y N N N N N 165.001 157.959 127.909 3.328  2.182  1.500  C26 A1AD6 16 
A1AD6 C28 C15 C 0 1 N N N N N N 169.116 161.875 129.948 6.171  -1.306 -2.185 C28 A1AD6 17 
A1AD6 C1  C16 C 0 1 N N S N N N 167.969 156.067 121.443 -3.483 0.119  0.858  C1  A1AD6 18 
A1AD6 C11 C17 C 0 1 Y N N N N N 167.666 157.707 123.808 -0.707 0.052  0.336  C11 A1AD6 19 
A1AD6 C12 C18 C 0 1 Y N N N N N 167.536 158.187 125.138 0.688  0.027  0.335  C12 A1AD6 20 
A1AD6 C14 C19 C 0 1 N N N N N N 167.949 158.247 129.395 4.800  -0.678 1.265  C14 A1AD6 21 
A1AD6 C16 C20 C 0 1 Y N N N N N 167.229 157.094 125.929 1.101  0.077  1.623  C16 A1AD6 22 
A1AD6 C18 C21 C 0 1 Y N N N N N 165.907 158.986 128.059 3.657  1.372  0.425  C18 A1AD6 23 
A1AD6 C19 C22 C 0 1 N N N N N N 170.088 157.730 120.145 -4.190 -0.892 -1.882 C19 A1AD6 24 
A1AD6 C2  C23 C 0 1 N N S N N N 167.309 158.473 128.002 3.468  -0.063 0.851  C2  A1AD6 25 
A1AD6 C23 C24 C 0 1 Y N N N N N 170.456 156.639 121.125 -3.967 -1.835 -0.746 C23 A1AD6 26 
A1AD6 C25 C25 C 0 1 Y N N N N N 169.636 154.892 122.606 -3.280 -2.092 1.601  C25 A1AD6 27 
A1AD6 C27 C26 C 0 1 N N N N N N 168.228 157.879 117.534 -6.224 1.146  -2.222 C27 A1AD6 28 
A1AD6 C29 C27 C 0 1 N N N N N N 167.699 157.098 116.367 -7.432 2.017  -1.871 C29 A1AD6 29 
A1AD6 C3  C28 C 0 1 N N S N N N 167.705 157.582 121.272 -2.943 0.783  -0.402 C3  A1AD6 30 
A1AD6 C30 C29 C 0 1 N N N N N N 169.554 161.742 131.375 7.358  -2.188 -1.792 C30 A1AD6 31 
A1AD6 C31 C30 C 0 1 N N N N N N 166.321 157.366 115.851 -8.502 2.208  -2.948 C31 A1AD6 32 
A1AD6 C32 C31 C 0 1 N N N N N N 167.520 157.791 115.055 -8.788 1.322  -1.733 C32 A1AD6 33 
A1AD6 C33 C32 C 0 1 N N N N N N 170.268 162.889 132.011 8.731  -1.521 -1.691 C33 A1AD6 34 
A1AD6 C34 C33 C 0 1 N N N N N N 171.001 161.611 131.720 8.420  -2.460 -2.859 C34 A1AD6 35 
A1AD6 C35 C34 C 0 1 Y N N N N N 171.756 156.317 121.515 -4.066 -3.213 -0.831 C35 A1AD6 36 
A1AD6 C36 C35 C 0 1 Y N N N N N 164.155 160.575 128.244 4.173  3.176  -0.967 C36 A1AD6 37 
A1AD6 C37 C36 C 0 1 Y N N N N N 170.910 154.555 123.003 -3.378 -3.485 1.500  C37 A1AD6 38 
A1AD6 C38 C37 C 0 1 Y N N N N N 163.646 158.205 127.929 3.473  3.566  1.343  C38 A1AD6 39 
A1AD6 C39 C38 C 0 1 Y N N N N N 171.978 155.279 122.448 -3.786 -4.003 0.273  C39 A1AD6 40 
A1AD6 C40 C39 C 0 1 Y N N N N N 163.222 159.529 128.098 3.910  4.019  0.100  C40 A1AD6 41 
A1AD6 C9  C40 C 0 1 N N N N N N 167.981 158.446 122.546 -1.645 0.087  -0.841 C9  A1AD6 42 
A1AD6 N2  N3  N 0 1 N N N N N N 168.862 160.614 129.244 5.207  -1.260 -1.077 N2  A1AD6 43 
A1AD6 O1  O1  O 0 1 N N N N N N 168.450 154.330 123.019 -2.849 -1.289 2.598  O1  A1AD6 44 
A1AD6 O2  O2  O 0 1 N N N N N N 165.616 156.743 127.747 2.865  1.437  2.526  O2  A1AD6 45 
A1AD6 O3  O3  O 0 1 N N N N N N 166.307 157.752 121.006 -2.727 2.178  -0.181 O3  A1AD6 46 
A1AD6 O4  O4  O 0 1 N N N N N N 169.494 159.049 127.114 2.663  -2.141 -0.100 O4  A1AD6 47 
A1AD6 O5  O5  O 0 1 N N N N N N 171.137 153.562 123.897 -3.088 -4.296 2.553  O5  A1AD6 48 
A1AD6 O6  O6  O 0 1 N N N N N N 162.745 157.203 127.792 3.200  4.429  2.358  O6  A1AD6 49 
A1AD6 H2  H2  H 0 1 N N N N N N 166.984 155.051 125.463 -0.003 0.136  3.388  H2  A1AD6 50 
A1AD6 H3  H3  H 0 1 N N N N N N 166.467 154.943 122.555 -2.756 0.812  2.798  H3  A1AD6 51 
A1AD6 H4  H4  H 0 1 N N N N N N 167.685 156.350 127.866 2.736  -0.648 2.820  H4  A1AD6 52 
A1AD6 H5  H5  H 0 1 N N N N N N 168.405 159.075 119.863 -3.627 1.092  -2.396 H5  A1AD6 53 
A1AD6 H6  H6  H 0 1 N N N N N N 168.539 161.608 127.421 3.591  -1.172 -2.366 H6  A1AD6 54 
A1AD6 H7  H7  H 0 1 N N N N N N 168.428 160.126 125.107 1.863  0.950  -1.194 H7  A1AD6 55 
A1AD6 H8  H8  H 0 1 N N N N N N 166.709 160.093 125.626 1.158  -0.624 -1.647 H8  A1AD6 56 
A1AD6 H9  H9  H 0 1 N N N N N N 166.391 155.242 120.207 -4.716 1.770  1.473  H9  A1AD6 57 
A1AD6 H10 H10 H 0 1 N N N N N N 167.868 154.225 120.306 -5.216 0.192  2.128  H10 A1AD6 58 
A1AD6 H11 H11 H 0 1 N N N N N N 166.593 161.723 129.387 5.230  0.887  -2.301 H11 A1AD6 59 
A1AD6 H12 H12 H 0 1 N N N N N N 166.362 162.174 127.663 3.523  1.063  -2.733 H12 A1AD6 60 
A1AD6 H13 H13 H 0 1 N N N N N N 167.362 155.426 118.067 -6.766 1.005  0.340  H13 A1AD6 61 
A1AD6 H14 H14 H 0 1 N N N N N N 169.029 155.537 118.728 -5.969 -0.524 -0.107 H14 A1AD6 62 
A1AD6 H15 H15 H 0 1 N N N N N N 169.148 159.293 130.840 5.973  0.458  -0.143 H15 A1AD6 63 
A1AD6 H16 H16 H 0 1 N N N N N N 167.477 159.926 130.652 6.720  -1.075 0.368  H16 A1AD6 64 
A1AD6 H17 H17 H 0 1 N N N N N N 169.903 162.416 129.401 6.524  -0.298 -2.402 H17 A1AD6 65 
A1AD6 H18 H18 H 0 1 N N N N N N 168.187 162.465 129.932 5.688  -1.720 -3.070 H18 A1AD6 66 
A1AD6 H19 H19 H 0 1 N N N N N N 167.223 157.715 130.027 4.650  -1.723 1.536  H19 A1AD6 67 
A1AD6 H20 H20 H 0 1 N N N N N N 168.847 157.625 129.266 5.202  -0.134 2.121  H20 A1AD6 68 
A1AD6 H21 H21 H 0 1 N N N N N N 170.483 157.451 119.157 -5.210 -1.020 -2.245 H21 A1AD6 69 
A1AD6 H22 H22 H 0 1 N N N N N N 170.562 158.665 120.479 -3.501 -1.146 -2.687 H22 A1AD6 70 
A1AD6 H23 H23 H 0 1 N N N N N N 169.323 157.932 117.446 -5.752 1.528  -3.127 H23 A1AD6 71 
A1AD6 H24 H24 H 0 1 N N N N N N 167.807 158.894 117.489 -6.552 0.120  -2.389 H24 A1AD6 72 
A1AD6 H25 H25 H 0 1 N N N N N N 168.032 156.051 116.309 -7.229 2.859  -1.209 H25 A1AD6 73 
A1AD6 H26 H26 H 0 1 N N N N N N 168.861 161.195 132.031 7.135  -2.990 -1.088 H26 A1AD6 74 
A1AD6 H27 H27 H 0 1 N N N N N N 165.688 158.122 116.339 -9.003 3.176  -2.994 H27 A1AD6 75 
A1AD6 H28 H28 H 0 1 N N N N N N 165.693 156.534 115.499 -8.345 1.714  -3.907 H28 A1AD6 76 
A1AD6 H29 H29 H 0 1 N N N N N N 167.772 157.271 114.119 -8.820 0.244  -1.893 H29 A1AD6 77 
A1AD6 H30 H30 H 0 1 N N N N N N 167.766 158.859 114.959 -9.477 1.706  -0.981 H30 A1AD6 78 
A1AD6 H31 H31 H 0 1 N N N N N N 170.486 163.794 131.426 8.789  -0.454 -1.905 H31 A1AD6 79 
A1AD6 H32 H32 H 0 1 N N N N N N 170.042 163.170 133.050 9.411  -1.884 -0.921 H32 A1AD6 80 
A1AD6 H33 H33 H 0 1 N N N N N N 171.313 160.955 132.546 8.896  -3.440 -2.857 H33 A1AD6 81 
A1AD6 H34 H34 H 0 1 N N N N N N 171.757 161.579 130.921 8.274  -2.010 -3.841 H34 A1AD6 82 
A1AD6 H35 H35 H 0 1 N N N N N N 172.593 156.861 121.104 -4.363 -3.675 -1.761 H35 A1AD6 83 
A1AD6 H36 H36 H 0 1 N N N N N N 163.810 161.590 128.373 4.489  3.589  -1.913 H36 A1AD6 84 
A1AD6 H37 H37 H 0 1 N N N N N N 172.989 155.038 122.740 -3.889 -5.073 0.176  H37 A1AD6 85 
A1AD6 H38 H38 H 0 1 N N N N N N 162.165 159.751 128.117 4.051  5.081  -0.039 H38 A1AD6 86 
A1AD6 H39 H39 H 0 1 N N N N N N 169.043 158.731 122.558 -1.188 0.645  -1.659 H39 A1AD6 87 
A1AD6 H40 H40 H 0 1 N N N N N N 167.359 159.352 122.501 -1.865 -0.929 -1.167 H40 A1AD6 88 
A1AD6 H42 H42 H 0 1 N N N N N N 165.806 157.505 121.774 -2.405 2.655  -0.958 H42 A1AD6 89 
A1AD6 H43 H43 H 0 1 N N N N N N 169.846 158.974 127.993 2.305  -2.638 -0.849 H43 A1AD6 90 
A1AD6 H44 H44 H 0 1 N N N N N N 170.309 153.183 124.167 -3.847 -4.490 3.120  H44 A1AD6 91 
A1AD6 H45 H45 H 0 1 N N N N N N 161.865 157.560 127.830 3.959  4.622  2.926  H45 A1AD6 92 
# 
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 
A1AD6 C32 C31 SING N N 1   
A1AD6 C32 C29 SING N N 2   
A1AD6 C31 C29 SING N N 3   
A1AD6 C29 C27 SING N N 4   
A1AD6 C27 N1  SING N N 5   
A1AD6 N1  C21 SING N N 6   
A1AD6 N1  C7  SING N N 7   
A1AD6 C21 C13 SING N N 8   
A1AD6 C7  C19 SING N N 9   
A1AD6 C7  C3  SING N N 10  
A1AD6 C19 C23 SING N N 11  
A1AD6 C13 C1  SING N N 12  
A1AD6 O3  C3  SING N N 13  
A1AD6 C23 C35 DOUB Y N 14  
A1AD6 C23 C17 SING Y N 15  
A1AD6 C3  C1  SING N N 16  
A1AD6 C3  C9  SING N N 17  
A1AD6 C1  C17 SING N N 18  
A1AD6 C1  C5  SING N N 19  
A1AD6 C35 C39 SING Y N 20  
A1AD6 C17 C25 DOUB Y N 21  
A1AD6 C39 C37 DOUB Y N 22  
A1AD6 C9  C11 SING N N 23  
A1AD6 C25 C37 SING Y N 24  
A1AD6 C25 O1  SING N N 25  
A1AD6 C5  O1  SING N N 26  
A1AD6 C5  C15 SING N N 27  
A1AD6 C37 O5  SING N N 28  
A1AD6 C11 C15 DOUB Y N 29  
A1AD6 C11 C12 SING Y N 30  
A1AD6 C15 N3  SING Y N 31  
A1AD6 C12 C10 SING N N 32  
A1AD6 C12 C16 DOUB Y N 33  
A1AD6 N3  C16 SING Y N 34  
A1AD6 C10 C4  SING N N 35  
A1AD6 C16 C6  SING N N 36  
A1AD6 O4  C4  SING N N 37  
A1AD6 C4  C2  SING N N 38  
A1AD6 C4  C8  SING N N 39  
A1AD6 C6  O2  SING N N 40  
A1AD6 C6  C2  SING N N 41  
A1AD6 O2  C26 SING N N 42  
A1AD6 O6  C38 SING N N 43  
A1AD6 C26 C38 DOUB Y N 44  
A1AD6 C26 C18 SING Y N 45  
A1AD6 C38 C40 SING Y N 46  
A1AD6 C2  C18 SING N N 47  
A1AD6 C2  C14 SING N N 48  
A1AD6 C8  C20 SING N N 49  
A1AD6 C8  N2  SING N N 50  
A1AD6 C18 C24 DOUB Y N 51  
A1AD6 C40 C36 DOUB Y N 52  
A1AD6 C24 C36 SING Y N 53  
A1AD6 C24 C20 SING N N 54  
A1AD6 N2  C28 SING N N 55  
A1AD6 N2  C22 SING N N 56  
A1AD6 C14 C22 SING N N 57  
A1AD6 C28 C30 SING N N 58  
A1AD6 C30 C34 SING N N 59  
A1AD6 C30 C33 SING N N 60  
A1AD6 C34 C33 SING N N 61  
A1AD6 N3  H2  SING N N 62  
A1AD6 C5  H3  SING N N 63  
A1AD6 C6  H4  SING N N 64  
A1AD6 C7  H5  SING N N 65  
A1AD6 C8  H6  SING N N 66  
A1AD6 C10 H7  SING N N 67  
A1AD6 C10 H8  SING N N 68  
A1AD6 C13 H9  SING N N 69  
A1AD6 C13 H10 SING N N 70  
A1AD6 C20 H11 SING N N 71  
A1AD6 C20 H12 SING N N 72  
A1AD6 C21 H13 SING N N 73  
A1AD6 C21 H14 SING N N 74  
A1AD6 C22 H15 SING N N 75  
A1AD6 C22 H16 SING N N 76  
A1AD6 C28 H17 SING N N 77  
A1AD6 C28 H18 SING N N 78  
A1AD6 C14 H19 SING N N 79  
A1AD6 C14 H20 SING N N 80  
A1AD6 C19 H21 SING N N 81  
A1AD6 C19 H22 SING N N 82  
A1AD6 C27 H23 SING N N 83  
A1AD6 C27 H24 SING N N 84  
A1AD6 C29 H25 SING N N 85  
A1AD6 C30 H26 SING N N 86  
A1AD6 C31 H27 SING N N 87  
A1AD6 C31 H28 SING N N 88  
A1AD6 C32 H29 SING N N 89  
A1AD6 C32 H30 SING N N 90  
A1AD6 C33 H31 SING N N 91  
A1AD6 C33 H32 SING N N 92  
A1AD6 C34 H33 SING N N 93  
A1AD6 C34 H34 SING N N 94  
A1AD6 C35 H35 SING N N 95  
A1AD6 C36 H36 SING N N 96  
A1AD6 C39 H37 SING N N 97  
A1AD6 C40 H38 SING N N 98  
A1AD6 C9  H39 SING N N 99  
A1AD6 C9  H40 SING N N 100 
A1AD6 O3  H42 SING N N 101 
A1AD6 O4  H43 SING N N 102 
A1AD6 O5  H44 SING N N 103 
A1AD6 O6  H45 SING N N 104 
# 
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 
A1AD6 SMILES           ACDLabs              12.01 "OC12Cc3c4CC5(O)C6Cc7ccc(O)c8OC(c4[NH]c3C3Oc4c9c(CC1N(CC1CC1)CCC932)ccc4O)C5(CCN6CC1CC1)c87"                                                                                                                                                                                               
A1AD6 InChI            InChI                1.06  "InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1" 
A1AD6 InChIKey         InChI                1.06  APSUXPSYBJVPPS-YAUKWVCOSA-N                                                                                                                                                                                                                                                                
A1AD6 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7[C@@H]8Oc9c(O)ccc%10C[C@H]%11N(CC[C@@]8(c9%10)[C@@]%11(O)Cc7c6C[C@@]35O)CC%12CC%12)CC%13CC%13"                                                                                                                                             
A1AD6 SMILES           CACTVS               3.385 "Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7[CH]8Oc9c(O)ccc%10C[CH]%11N(CC[C]8(c9%10)[C]%11(O)Cc7c6C[C]35O)CC%12CC%12)CC%13CC%13"                                                                                                                                                           
A1AD6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)c7c(c8c([nH]7)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)Cc1c2c(c(cc1)O)O9)CC1CC1)C5)O)O"                                                                                                                                                    
A1AD6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)c7c(c8c([nH]7)C9C12CCN(C(C1(C8)O)Cc1c2c(c(cc1)O)O9)CC1CC1)C5)O)O"                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1AD6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AD6 "Create component" 2024-02-05 RCSB 
A1AD6 "Initial release"  2025-01-15 RCSB 
# 
