data_A1AZI
# 
_chem_comp.id                                    A1AZI 
_chem_comp.name                                  "(5S,14R,16aS,21R,28S,30aR)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2H,14H-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7H,16aH)-hexone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H51 N3 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-18 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        761.857 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZI 
_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        9CO5 
_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 
A1AZI C1  C1  C 0 1 Y N N N N N 36.849 -47.968 -2.549  6.285  2.608  -2.706 C1  A1AZI 1   
A1AZI C2  C2  C 0 1 Y N N N N N 37.851 -48.752 -3.256  7.456  2.458  -1.981 C2  A1AZI 2   
A1AZI C3  C3  C 0 1 Y N N N N N 38.045 -48.590 -4.681  7.445  1.742  -0.787 C3  A1AZI 3   
A1AZI O1  O1  O 0 1 N N N N N N 34.359 -39.880 -4.561  -2.557 2.998  1.974  O1  A1AZI 4   
A1AZI O2  O2  O 0 1 N N N N N N 32.348 -42.316 -5.463  -3.993 1.145  0.756  O2  A1AZI 5   
A1AZI O3  O3  O 0 1 N N N N N N 34.791 -40.943 -9.498  -4.290 0.155  -1.367 O3  A1AZI 6   
A1AZI C41 C4  C 0 1 N N N N N N 38.087 -49.927 -1.089  8.551  3.728  -3.667 C41 A1AZI 7   
A1AZI C11 C5  C 0 1 Y N N N N N 35.955 -43.071 -2.060  1.550  3.139  2.334  C11 A1AZI 8   
A1AZI C12 C6  C 0 1 Y N N N N N 35.148 -42.033 -1.393  0.767  4.092  2.968  C12 A1AZI 9   
A1AZI C13 C7  C 0 1 Y N N N N N 34.578 -40.935 -2.188  -0.606 4.055  2.842  C13 A1AZI 10  
A1AZI C14 C8  C 0 1 Y N N N N N 34.831 -40.917 -3.625  -1.200 3.065  2.079  C14 A1AZI 11  
A1AZI C15 C9  C 0 1 Y N N N N N 35.633 -41.922 -4.271  -0.418 2.126  1.427  C15 A1AZI 12  
A1AZI C16 C10 C 0 1 N N N N N N 32.932 -39.994 -4.857  -3.138 3.322  0.705  C16 A1AZI 13  
A1AZI C17 C11 C 0 1 N N N N N N 32.694 -41.211 -5.895  -4.166 2.279  0.345  C17 A1AZI 14  
A1AZI C18 C12 C 0 1 N N N N N N 32.520 -42.213 -8.376  -5.710 3.971  -0.522 C18 A1AZI 15  
A1AZI C19 C13 C 0 1 N N N N N N 31.161 -41.738 -9.125  -7.077 4.099  0.151  C19 A1AZI 16  
A1AZI C20 C14 C 0 1 N N N N N N 31.083 -40.184 -9.432  -7.968 2.926  -0.161 C20 A1AZI 17  
A1AZI C21 C15 C 0 1 N N N N N N 31.838 -39.103 -8.552  -7.425 1.514  -0.198 C21 A1AZI 18  
A1AZI C22 C16 C 0 1 N N R N N N 33.222 -39.706 -8.051  -6.108 1.558  -0.991 C22 A1AZI 19  
A1AZI C23 C17 C 0 1 N N N N N N 34.133 -39.917 -9.322  -5.479 0.221  -1.137 C23 A1AZI 20  
A1AZI C24 C18 C 0 1 N N S N N N 35.111 -38.954 -11.565 -5.573 -2.202 -1.389 C24 A1AZI 21  
A1AZI C25 C19 C 0 1 N N N N N N 36.619 -39.228 -11.035 -4.344 -2.468 -0.569 C25 A1AZI 22  
A1AZI C26 C20 C 0 1 N N N N N N 38.430 -38.756 -9.491  -2.258 -3.608 -0.241 C26 A1AZI 23  
A1AZI C27 C21 C 0 1 N N N N N N 38.300 -39.735 -8.200  -1.121 -4.085 -1.148 C27 A1AZI 24  
A1AZI C28 C22 C 0 1 N N N N N N 39.700 -39.549 -7.419  0.116  -4.341 -0.322 C28 A1AZI 25  
A1AZI C29 C23 C 0 1 N N N N N N 40.307 -40.820 -6.635  0.593  -3.336 0.663  C29 A1AZI 26  
A1AZI C30 C24 C 0 1 N N S N N N 40.445 -42.078 -4.349  2.474  -2.456 1.937  C30 A1AZI 27  
A1AZI C10 C25 C 0 1 Y N N N N N 36.169 -43.000 -3.502  0.964  2.162  1.557  C10 A1AZI 28  
A1AZI C31 C26 C 0 1 N N N N N N 39.321 -43.173 -3.988  2.207  -1.212 1.124  C31 A1AZI 29  
A1AZI C32 C27 C 0 1 N N N N N N 41.062 -41.468 -3.000  3.960  -2.786 1.740  C32 A1AZI 30  
A1AZI C33 C28 C 0 1 N N N N N N 40.016 -40.444 -2.308  4.286  -4.152 2.336  C33 A1AZI 31  
A1AZI C34 C29 C 0 1 N N N N N N 39.636 -39.242 -3.288  3.457  -5.215 1.604  C34 A1AZI 32  
A1AZI C35 C30 C 0 1 N N N N N N 38.942 -39.837 -4.609  1.977  -4.932 1.890  C35 A1AZI 33  
A1AZI C36 C31 C 0 1 N N N N N N 37.120 -39.326 -7.190  -1.539 -5.387 -1.840 C36 A1AZI 34  
A1AZI C37 C32 C 0 1 N N N N N N 38.164 -41.276 -8.638  -0.823 -3.024 -2.209 C37 A1AZI 35  
A1AZI C38 C33 C 0 1 N N N N N N 35.115 -37.587 -12.363 -5.218 -2.220 -2.877 C38 A1AZI 36  
A1AZI C39 C34 C 0 1 N N N N N N 30.756 -39.805 -10.716 -9.243 3.129  -0.405 C39 A1AZI 37  
A1AZI C4  C35 C 0 1 Y N N N N N 37.222 -47.619 -5.391  6.262  1.184  -0.329 C4  A1AZI 38  
A1AZI C40 C36 C 0 1 N N N N N N 39.798 -50.395 -4.768  8.505  0.845  1.143  C40 A1AZI 39  
A1AZI C5  C37 C 0 1 Y N N N N N 36.209 -46.857 -4.674  5.098  1.338  -1.057 C5  A1AZI 40  
A1AZI C6  C38 C 0 1 Y N N N N N 36.023 -47.004 -3.261  5.109  2.049  -2.243 C6  A1AZI 41  
A1AZI C7  C39 C 0 1 N N N N N N 35.300 -45.764 -5.457  3.813  0.729  -0.558 C7  A1AZI 42  
A1AZI C8  C40 C 0 1 N N N N N N 36.232 -44.470 -5.718  3.085  1.736  0.336  C8  A1AZI 43  
A1AZI C9  C41 C 0 1 N N R N N N 36.975 -44.035 -4.366  1.782  1.119  0.842  C9  A1AZI 44  
A1AZI N1  N1  N 0 1 N N N N N N 32.851 -41.039 -7.404  -5.253 2.572  -0.365 N1  A1AZI 45  
A1AZI N2  N2  N 0 1 N N N N N N 34.206 -38.784 -10.341 -6.204 -0.925 -1.030 N2  A1AZI 46  
A1AZI N3  N3  N 0 1 N N N N N N 39.884 -40.929 -5.165  1.644  -3.571 1.470  N3  A1AZI 47  
A1AZI O10 O4  O 0 1 N N N N N N 39.023 -49.345 -5.480  8.592  1.592  -0.072 O10 A1AZI 48  
A1AZI O11 O5  O 0 1 N N N N N N 38.637 -49.707 -2.444  8.614  3.008  -2.434 O11 A1AZI 49  
A1AZI O4  O6  O 0 1 N N N N N N 37.081 -38.372 -9.902  -3.435 -3.342 -1.046 O4  A1AZI 50  
A1AZI O5  O7  O 0 1 N N N N N N 38.109 -43.234 -4.850  2.080  -0.008 1.702  O5  A1AZI 51  
A1AZI O6  O8  O 0 1 N N N N N N 39.470 -43.981 -3.059  2.124  -1.303 -0.077 O6  A1AZI 52  
A1AZI O7  O9  O 0 1 N N N N N N 41.062 -41.628 -7.187  0.001  -2.274 0.767  O7  A1AZI 53  
A1AZI O8  O10 O 0 1 N N N N N N 40.278 -38.455 -7.366  0.725  -5.372 -0.495 O8  A1AZI 54  
A1AZI O9  O11 O 0 1 N N N N N N 37.370 -40.100 -11.538 -4.176 -1.924 0.496  O9  A1AZI 55  
A1AZI H5  H1  H 0 1 N N N N N N 36.717 -48.103 -1.486  6.291  3.167  -3.630 H5  A1AZI 56  
A1AZI H51 H2  H 0 1 N N N N N N 38.721 -50.645 -0.548  9.540  4.113  -3.914 H51 A1AZI 57  
A1AZI H49 H3  H 0 1 N N N N N N 38.065 -48.972 -0.543  8.213  3.061  -4.460 H49 A1AZI 58  
A1AZI H50 H4  H 0 1 N N N N N N 37.066 -50.327 -1.169  7.852  4.558  -3.567 H50 A1AZI 59  
A1AZI H12 H5  H 0 1 N N N N N N 36.385 -43.878 -1.486  2.621  3.181  2.466  H12 A1AZI 60  
A1AZI H13 H6  H 0 1 N N N N N N 34.977 -42.079 -0.328  1.236  4.866  3.558  H13 A1AZI 61  
A1AZI H14 H7  H 0 1 N N N N N N 33.987 -40.161 -1.720  -1.216 4.797  3.336  H14 A1AZI 62  
A1AZI H15 H8  H 0 1 N N N N N N 35.829 -41.862 -5.331  -0.879 1.359  0.822  H15 A1AZI 63  
A1AZI H16 H9  H 0 1 N N N N N N 32.379 -40.192 -3.927  -3.599 4.304  0.774  H16 A1AZI 64  
A1AZI H17 H10 H 0 1 N N N N N N 32.574 -39.055 -5.304  -2.357 3.337  -0.056 H17 A1AZI 65  
A1AZI H18 H11 H 0 1 N N N N N N 33.334 -42.361 -9.101  -5.808 4.192  -1.584 H18 A1AZI 66  
A1AZI H19 H12 H 0 1 N N N N N N 32.352 -43.146 -7.818  -5.010 4.657  -0.065 H19 A1AZI 67  
A1AZI H20 H13 H 0 1 N N N N N N 31.088 -42.280 -10.079 -6.935 4.165  1.232  H20 A1AZI 68  
A1AZI H21 H14 H 0 1 N N N N N N 30.306 -42.004 -8.486  -7.557 5.014  -0.198 H21 A1AZI 69  
A1AZI H22 H15 H 0 1 N N N N N N 32.027 -38.204 -9.157  -7.235 1.163  0.816  H22 A1AZI 70  
A1AZI H23 H16 H 0 1 N N N N N N 31.217 -38.837 -7.684  -8.136 0.857  -0.696 H23 A1AZI 71  
A1AZI H2  H17 H 0 1 N N N N N N 33.704 -39.027 -7.332  -6.360 1.928  -2.000 H2  A1AZI 72  
A1AZI H3  H18 H 0 1 N N N N N N 34.774 -39.782 -12.206 -6.293 -3.011 -1.201 H3  A1AZI 73  
A1AZI H26 H19 H 0 1 N N N N N N 38.934 -39.286 -10.313 -2.489 -4.382 0.491  H26 A1AZI 74  
A1AZI H25 H20 H 0 1 N N N N N N 39.008 -37.859 -9.223  -1.964 -2.694 0.274  H25 A1AZI 75  
A1AZI H4  H21 H 0 1 N N N N N N 41.250 -42.575 -4.911  2.256  -2.259 2.985  H4  A1AZI 76  
A1AZI H27 H22 H 0 1 N N N N N N 41.282 -42.288 -2.300  4.190  -2.793 0.674  H27 A1AZI 77  
A1AZI H28 H23 H 0 1 N N N N N N 41.991 -40.930 -3.238  4.566  -2.023 2.231  H28 A1AZI 78  
A1AZI H30 H24 H 0 1 N N N N N N 39.100 -40.993 -2.044  5.348  -4.366 2.210  H30 A1AZI 79  
A1AZI H29 H25 H 0 1 N N N N N N 40.471 -40.031 -1.396  4.033  -4.162 3.396  H29 A1AZI 80  
A1AZI H32 H26 H 0 1 N N N N N N 38.937 -38.560 -2.781  3.645  -5.151 0.532  H32 A1AZI 81  
A1AZI H31 H27 H 0 1 N N N N N N 40.547 -38.692 -3.567  3.722  -6.206 1.968  H31 A1AZI 82  
A1AZI H33 H28 H 0 1 N N N N N N 38.806 -39.040 -5.355  1.356  -5.659 1.378  H33 A1AZI 83  
A1AZI H34 H29 H 0 1 N N N N N N 37.965 -40.274 -4.357  1.805  -5.022 2.967  H34 A1AZI 84  
A1AZI H36 H30 H 0 1 N N N N N N 37.097 -40.032 -6.347  -2.434 -5.210 -2.438 H36 A1AZI 85  
A1AZI H35 H31 H 0 1 N N N N N N 37.298 -38.309 -6.811  -0.732 -5.730 -2.487 H35 A1AZI 86  
A1AZI H37 H32 H 0 1 N N N N N N 36.157 -39.356 -7.720  -1.750 -6.147 -1.088 H37 A1AZI 87  
A1AZI H40 H33 H 0 1 N N N N N N 38.078 -41.907 -7.741  -0.528 -2.095 -1.721 H40 A1AZI 88  
A1AZI H39 H34 H 0 1 N N N N N N 37.267 -41.402 -9.261  -0.014 -3.370 -2.852 H39 A1AZI 89  
A1AZI H38 H35 H 0 1 N N N N N N 39.054 -41.574 -9.212  -1.716 -2.851 -2.810 H38 A1AZI 90  
A1AZI H42 H36 H 0 1 N N N N N N 35.759 -37.681 -13.250 -4.525 -1.407 -3.095 H42 A1AZI 91  
A1AZI H43 H37 H 0 1 N N N N N N 34.090 -37.344 -12.679 -4.751 -3.172 -3.128 H43 A1AZI 92  
A1AZI H41 H38 H 0 1 N N N N N N 35.499 -36.785 -11.715 -6.125 -2.093 -3.468 H41 A1AZI 93  
A1AZI H45 H39 H 0 1 N N N N N N 31.015 -38.818 -11.070 -9.644 4.131  -0.381 H45 A1AZI 94  
A1AZI H44 H40 H 0 1 N N N N N N 30.241 -40.495 -11.368 -9.889 2.294  -0.630 H44 A1AZI 95  
A1AZI H6  H41 H 0 1 N N N N N N 37.364 -47.464 -6.450  6.251  0.628  0.597  H6  A1AZI 96  
A1AZI H46 H42 H 0 1 N N N N N N 40.489 -50.882 -5.472  9.488  0.801  1.613  H46 A1AZI 97  
A1AZI H47 H43 H 0 1 N N N N N N 40.372 -49.936 -3.950  7.801  1.331  1.819  H47 A1AZI 98  
A1AZI H48 H44 H 0 1 N N N N N N 39.107 -51.145 -4.356  8.161  -0.166 0.925  H48 A1AZI 99  
A1AZI H7  H45 H 0 1 N N N N N N 35.287 -46.413 -2.736  4.197  2.167  -2.809 H7  A1AZI 100 
A1AZI H8  H46 H 0 1 N N N N N N 34.953 -46.179 -6.415  3.178  0.472  -1.406 H8  A1AZI 101 
A1AZI H9  H47 H 0 1 N N N N N N 34.431 -45.486 -4.842  4.035  -0.170 0.016  H9  A1AZI 102 
A1AZI H10 H48 H 0 1 N N N N N N 36.984 -44.713 -6.483  3.719  1.994  1.184  H10 A1AZI 103 
A1AZI H11 H49 H 0 1 N N N N N N 35.606 -43.638 -6.071  2.862  2.636  -0.238 H11 A1AZI 104 
A1AZI H1  H50 H 0 1 N N N N N N 37.279 -44.912 -3.776  1.207  0.762  -0.017 H1  A1AZI 105 
A1AZI H24 H51 H 0 1 N N N N N N 33.674 -37.947 -10.212 -7.133 -0.896 -0.719 H24 A1AZI 106 
# 
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 
A1AZI C1  C6  DOUB Y N 1   
A1AZI C1  C2  SING Y N 2   
A1AZI C2  C3  DOUB Y N 3   
A1AZI C2  O11 SING N N 4   
A1AZI C3  C4  SING Y N 5   
A1AZI C3  O10 SING N N 6   
A1AZI C4  C5  DOUB Y N 7   
A1AZI C5  C6  SING Y N 8   
A1AZI C5  C7  SING N N 9   
A1AZI C7  C8  SING N N 10  
A1AZI C8  C9  SING N N 11  
A1AZI C9  O5  SING N N 12  
A1AZI C9  C10 SING N N 13  
A1AZI C10 C15 DOUB Y N 14  
A1AZI C10 C11 SING Y N 15  
A1AZI C11 C12 DOUB Y N 16  
A1AZI C12 C13 SING Y N 17  
A1AZI C13 C14 DOUB Y N 18  
A1AZI C14 C15 SING Y N 19  
A1AZI C14 O1  SING N N 20  
A1AZI O1  C16 SING N N 21  
A1AZI C16 C17 SING N N 22  
A1AZI C17 O2  DOUB N N 23  
A1AZI C17 N1  SING N N 24  
A1AZI N1  C22 SING N N 25  
A1AZI N1  C18 SING N N 26  
A1AZI C18 C19 SING N N 27  
A1AZI C19 C20 SING N N 28  
A1AZI C20 C21 SING N N 29  
A1AZI C20 C39 DOUB N N 30  
A1AZI C22 C21 SING N N 31  
A1AZI C22 C23 SING N N 32  
A1AZI C23 O3  DOUB N N 33  
A1AZI C23 N2  SING N N 34  
A1AZI C24 N2  SING N N 35  
A1AZI C24 C25 SING N N 36  
A1AZI C24 C38 SING N N 37  
A1AZI C25 O4  SING N N 38  
A1AZI C25 O9  DOUB N N 39  
A1AZI O4  C26 SING N N 40  
A1AZI C26 C27 SING N N 41  
A1AZI C27 C28 SING N N 42  
A1AZI C27 C36 SING N N 43  
A1AZI C27 C37 SING N N 44  
A1AZI C28 C29 SING N N 45  
A1AZI C28 O8  DOUB N N 46  
A1AZI C29 N3  SING N N 47  
A1AZI C29 O7  DOUB N N 48  
A1AZI N3  C35 SING N N 49  
A1AZI N3  C30 SING N N 50  
A1AZI C30 C31 SING N N 51  
A1AZI C30 C32 SING N N 52  
A1AZI C31 O5  SING N N 53  
A1AZI C31 O6  DOUB N N 54  
A1AZI C32 C33 SING N N 55  
A1AZI C33 C34 SING N N 56  
A1AZI C34 C35 SING N N 57  
A1AZI O10 C40 SING N N 58  
A1AZI O11 C41 SING N N 59  
A1AZI C1  H5  SING N N 60  
A1AZI C41 H51 SING N N 61  
A1AZI C41 H49 SING N N 62  
A1AZI C41 H50 SING N N 63  
A1AZI C11 H12 SING N N 64  
A1AZI C12 H13 SING N N 65  
A1AZI C13 H14 SING N N 66  
A1AZI C15 H15 SING N N 67  
A1AZI C16 H16 SING N N 68  
A1AZI C16 H17 SING N N 69  
A1AZI C18 H18 SING N N 70  
A1AZI C18 H19 SING N N 71  
A1AZI C19 H20 SING N N 72  
A1AZI C19 H21 SING N N 73  
A1AZI C21 H22 SING N N 74  
A1AZI C21 H23 SING N N 75  
A1AZI C22 H2  SING N N 76  
A1AZI C24 H3  SING N N 77  
A1AZI C26 H26 SING N N 78  
A1AZI C26 H25 SING N N 79  
A1AZI C30 H4  SING N N 80  
A1AZI C32 H27 SING N N 81  
A1AZI C32 H28 SING N N 82  
A1AZI C33 H30 SING N N 83  
A1AZI C33 H29 SING N N 84  
A1AZI C34 H32 SING N N 85  
A1AZI C34 H31 SING N N 86  
A1AZI C35 H33 SING N N 87  
A1AZI C35 H34 SING N N 88  
A1AZI C36 H36 SING N N 89  
A1AZI C36 H35 SING N N 90  
A1AZI C36 H37 SING N N 91  
A1AZI C37 H40 SING N N 92  
A1AZI C37 H39 SING N N 93  
A1AZI C37 H38 SING N N 94  
A1AZI C38 H42 SING N N 95  
A1AZI C38 H43 SING N N 96  
A1AZI C38 H41 SING N N 97  
A1AZI C39 H45 SING N N 98  
A1AZI C39 H44 SING N N 99  
A1AZI C4  H6  SING N N 100 
A1AZI C40 H46 SING N N 101 
A1AZI C40 H47 SING N N 102 
A1AZI C40 H48 SING N N 103 
A1AZI C6  H7  SING N N 104 
A1AZI C7  H8  SING N N 105 
A1AZI C7  H9  SING N N 106 
A1AZI C8  H10 SING N N 107 
A1AZI C8  H11 SING N N 108 
A1AZI C9  H1  SING N N 109 
A1AZI N2  H24 SING N N 110 
# 
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 
A1AZI SMILES           ACDLabs              12.01 "COc1ccc(cc1OC)CCC1OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)C(C)NC(=O)C2CC(=C)CCN2C(=O)COc2cc1ccc2"                                                                                                                                                                                                   
A1AZI InChI            InChI                1.06  "InChI=1S/C41H51N3O11/c1-25-17-19-43-31(20-25)37(47)42-26(2)39(49)54-24-41(3,4)36(46)38(48)44-18-8-7-12-30(44)40(50)55-32(28-10-9-11-29(22-28)53-23-35(43)45)15-13-27-14-16-33(51-5)34(21-27)52-6/h9-11,14,16,21-22,26,30-32H,1,7-8,12-13,15,17-20,23-24H2,2-6H3,(H,42,47)/t26-,30-,31+,32+/m0/s1" 
A1AZI InChIKey         InChI                1.06  UQCBSRDSMCVZQE-HOXVFRLBSA-N                                                                                                                                                                                                                                                                        
A1AZI SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)C(C)(C)COC(=O)[C@H](C)NC(=O)[C@H]4CC(=C)CCN4C(=O)COc5cccc2c5)cc1OC"                                                                                                                                                                                  
A1AZI SMILES           CACTVS               3.385 "COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)C(C)(C)COC(=O)[CH](C)NC(=O)[CH]4CC(=C)CCN4C(=O)COc5cccc2c5)cc1OC"                                                                                                                                                                                       
A1AZI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C(=O)OCC(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](c3cccc(c3)OCC(=O)N4CCC(=C)C[C@@H]4C(=O)N1)CCc5ccc(c(c5)OC)OC)(C)C"                                                                                                                                                                             
A1AZI SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(=O)OCC(C(=O)C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)N4CCC(=C)CC4C(=O)N1)CCc5ccc(c(c5)OC)OC)(C)C"                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1AZI 
_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        "(5S,14R,16aS,21R,28S,30aR)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2H,14H-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7H,16aH)-hexone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZI "Create component" 2024-07-18 RCSB 
A1AZI "Initial release"  2025-03-26 RCSB 
# 
