data_A1AOM
# 
_chem_comp.id                                    A1AOM 
_chem_comp.name                                  "1-acetyl-N-[(2S)-1-{[(1M,8S,10R,14S,20S)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H49 N7 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        739.860 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOM 
_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        9BFW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AOM C1  C1  C 0 1 N N N N N N -18.016 4.792  -23.854 -0.434 -0.956 -2.410 C1  A1AOM 1   
A1AOM C10 C2  C 0 1 N N N N N N -8.048  3.730  -19.945 -4.165 -5.069 -0.646 C10 A1AOM 2   
A1AOM C11 C3  C 0 1 N N S N N N -9.071  4.856  -19.819 -3.379 -3.842 -1.105 C11 A1AOM 3   
A1AOM C12 C4  C 0 1 N N N N N N -8.400  6.172  -20.000 -4.067 -2.586 -0.655 C12 A1AOM 4   
A1AOM C13 C5  C 0 1 N N N N N N -6.733  7.698  -19.087 -5.361 -0.629 -1.082 C13 A1AOM 5   
A1AOM C14 C6  C 0 1 N N N N N N -5.652  7.703  -18.023 -4.744 0.758  -1.295 C14 A1AOM 6   
A1AOM C15 C7  C 0 1 N N N N N N -4.655  6.591  -18.344 -3.261 0.611  -1.634 C15 A1AOM 7   
A1AOM C16 C8  C 0 1 N N N N N N -4.958  9.064  -18.111 -5.463 1.456  -2.453 C16 A1AOM 8   
A1AOM C17 C9  C 0 1 N N N N N N -6.250  7.445  -16.627 -4.924 1.563  -0.010 C17 A1AOM 9   
A1AOM C18 C10 C 0 1 Y N N N N N -6.309  9.467  -15.183 -4.623 3.995  -0.482 C18 A1AOM 10  
A1AOM C19 C11 C 0 1 Y N N N N N -7.233  10.429 -14.842 -3.702 4.974  -0.261 C19 A1AOM 11  
A1AOM C2  C12 C 0 1 N N N N N N -16.506 4.795  -23.618 1.065  -1.151 -2.643 C2  A1AOM 12  
A1AOM C20 C13 C 0 1 N N N N N N -6.987  11.460 -14.002 -3.823 6.362  -0.596 C20 A1AOM 13  
A1AOM C21 C14 C 0 1 N N N N N N -12.784 5.073  -19.000 0.498  -2.128 2.740  C21 A1AOM 14  
A1AOM C22 C15 C 0 1 Y N N N N N -12.735 6.575  -18.794 0.858  -0.672 2.605  C22 A1AOM 15  
A1AOM C23 C16 C 0 1 Y N N N N N -11.715 7.112  -18.015 -0.079 0.241  2.169  C23 A1AOM 16  
A1AOM C24 C17 C 0 1 Y N N N N N -11.625 8.491  -17.798 0.261  1.586  2.023  C24 A1AOM 17  
A1AOM C25 C18 C 0 1 Y N N N N N -10.516 9.064  -16.968 -0.732 2.549  1.481  C25 A1AOM 18  
A1AOM C26 C19 C 0 1 Y N N N N N -9.263  8.448  -16.963 -1.974 2.086  1.064  C26 A1AOM 19  
A1AOM C27 C20 C 0 1 Y N N N N N -8.221  8.993  -16.210 -2.887 2.967  0.502  C27 A1AOM 20  
A1AOM C28 C21 C 0 1 Y N N N N N -8.451  10.157 -15.463 -2.553 4.326  0.395  C28 A1AOM 21  
A1AOM C29 C22 C 0 1 Y N N N N N -9.694  10.797 -15.460 -1.328 4.787  0.869  C29 A1AOM 22  
A1AOM C3  C23 C 0 1 N N N N N N -15.937 3.398  -23.874 1.535  -0.214 -3.758 C3  A1AOM 23  
A1AOM C30 C24 C 0 1 Y N N N N N -10.718 10.239 -16.232 -0.429 3.910  1.400  C30 A1AOM 24  
A1AOM C31 C25 C 0 1 Y N N N N N -12.574 9.330  -18.383 1.539  2.014  2.379  C31 A1AOM 25  
A1AOM C32 C26 C 0 1 Y N N N N N -13.593 8.791  -19.166 2.473  1.095  2.828  C32 A1AOM 26  
A1AOM C33 C27 C 0 1 Y N N N N N -13.677 7.418  -19.368 2.134  -0.246 2.931  C33 A1AOM 27  
A1AOM C34 C28 C 0 1 N N N N N N -16.563 7.676  -22.780 3.863  -2.092 -2.196 C34 A1AOM 28  
A1AOM C35 C29 C 0 1 N N N N N N -17.216 6.693  -20.625 4.047  0.172  -1.316 C35 A1AOM 29  
A1AOM C36 C30 C 0 1 N N N N N N -17.871 8.003  -20.277 5.529  0.116  -1.582 C36 A1AOM 30  
A1AOM C37 C31 C 0 1 N N N N N N -19.229 7.795  -19.606 6.279  1.402  -1.188 C37 A1AOM 31  
A1AOM C38 C32 C 0 1 N N N N N N -19.100 8.822  -17.319 8.640  0.633  -0.404 C38 A1AOM 32  
A1AOM C39 C33 C 0 1 N N N N N N -18.092 9.541  -16.474 9.412  -0.523 0.177  C39 A1AOM 33  
A1AOM C4  C34 C 0 1 N N S N N N -16.134 5.235  -22.194 1.827  -0.832 -1.355 C4  A1AOM 34  
A1AOM C40 C35 C 0 1 N N N N N N -17.293 8.642  -19.021 6.333  -0.575 -0.467 C40 A1AOM 35  
A1AOM C5  C36 C 0 1 N N N N N N -14.643 5.281  -21.983 1.469  -1.843 -0.296 C5  A1AOM 36  
A1AOM C6  C37 C 0 1 N N S N N N -12.799 4.678  -20.484 -0.035 -2.688 1.419  C6  A1AOM 37  
A1AOM C7  C38 C 0 1 N N N N N N -12.024 3.391  -20.654 -1.525 -2.907 1.538  C7  A1AOM 38  
A1AOM C8  C39 C 0 1 N N N N N N -9.825  2.338  -20.998 -2.908 -4.916 1.503  C8  A1AOM 39  
A1AOM C9  C40 C 0 1 N N N N N N -8.746  2.379  -19.925 -4.292 -5.078 0.879  C9  A1AOM 40  
A1AOM N1  N1  N 0 1 N N N N N N -14.167 4.561  -20.960 0.269  -1.782 0.315  N1  A1AOM 41  
A1AOM N2  N2  N 0 1 N N R N N N -10.697 3.498  -20.802 -2.124 -3.884 0.842  N2  A1AOM 42  
A1AOM N3  N3  N 0 1 Y N N N N N -6.930  8.606  -16.026 -4.160 2.807  -0.005 N3  A1AOM 43  
A1AOM N4  N4  N 0 1 N N N N N N -6.801  12.339 -13.254 -3.919 7.462  -0.863 N4  A1AOM 44  
A1AOM N5  N5  N 0 1 N N N N N N -10.150 4.737  -20.810 -2.001 -3.907 -0.544 N5  A1AOM 45  
A1AOM N6  N6  N 0 1 N N N N N N -16.684 6.557  -21.847 3.268  -0.887 -1.614 N6  A1AOM 46  
A1AOM N7  N7  N 0 1 N N N N N N -18.616 8.447  -18.480 7.319  0.509  -0.644 N7  A1AOM 47  
A1AOM O1  O1  O 0 1 N N N N N N -7.447  6.470  -18.998 -4.482 -1.677 -1.554 O1  A1AOM 48  
A1AOM O2  O2  O 0 1 N N N N N N -8.606  6.970  -20.894 -4.240 -2.372 0.524  O2  A1AOM 49  
A1AOM O3  O3  O 0 1 N N N N N N -12.596 2.301  -20.645 -2.152 -2.221 2.314  O3  A1AOM 50  
A1AOM O4  O4  O 0 1 N N N N N N -14.515 9.611  -19.748 3.724  1.508  3.165  O4  A1AOM 51  
A1AOM O5  O5  O 0 1 N N N N N N -13.921 5.981  -22.692 2.260  -2.712 0.006  O5  A1AOM 52  
A1AOM O6  O6  O 0 1 N N N N N N -20.260 8.608  -16.997 9.206  1.675  -0.656 O6  A1AOM 53  
A1AOM O7  O7  O 0 1 N N N N N N -17.177 5.785  -19.806 3.555  1.170  -0.834 O7  A1AOM 54  
A1AOM H1  H1  H 0 1 N N N N N N -18.419 5.799  -23.668 -0.766 -1.615 -1.608 H1  A1AOM 55  
A1AOM H2  H2  H 0 1 N N N N N N -18.224 4.500  -24.894 -0.627 0.080  -2.132 H2  A1AOM 56  
A1AOM H3  H3  H 0 1 N N N N N N -18.493 4.075  -23.170 -0.978 -1.193 -3.325 H3  A1AOM 57  
A1AOM H4  H4  H 0 1 N N N N N N -7.341  3.786  -19.104 -5.162 -5.053 -1.092 H4  A1AOM 58  
A1AOM H5  H5  H 0 1 N N N N N N -7.500  3.842  -20.892 -3.650 -5.975 -0.970 H5  A1AOM 59  
A1AOM H6  H6  H 0 1 N N N N N N -9.506  4.816  -18.809 -3.297 -3.844 -2.192 H6  A1AOM 60  
A1AOM H7  H7  H 0 1 N N N N N N -6.274  7.789  -20.083 -5.561 -0.762 -0.017 H7  A1AOM 61  
A1AOM H8  H8  H 0 1 N N N N N N -7.421  8.540  -18.921 -6.310 -0.681 -1.623 H8  A1AOM 62  
A1AOM H9  H9  H 0 1 N N N N N N -3.862  6.578  -17.582 -3.156 0.082  -2.581 H9  A1AOM 63  
A1AOM H10 H10 H 0 1 N N N N N N -5.175  5.622  -18.348 -2.807 1.598  -1.717 H10 A1AOM 64  
A1AOM H11 H11 H 0 1 N N N N N N -4.210  6.772  -19.334 -2.763 0.047  -0.846 H11 A1AOM 65  
A1AOM H12 H12 H 0 1 N N N N N N -4.161  9.119  -17.355 -6.521 1.559  -2.214 H12 A1AOM 66  
A1AOM H13 H13 H 0 1 N N N N N N -4.522  9.189  -19.113 -5.028 2.443  -2.609 H13 A1AOM 67  
A1AOM H14 H14 H 0 1 N N N N N N -5.692  9.862  -17.928 -5.351 0.862  -3.360 H14 A1AOM 68  
A1AOM H15 H15 H 0 1 N N N N N N -6.980  6.626  -16.712 -5.985 1.798  0.123  H15 A1AOM 69  
A1AOM H16 H16 H 0 1 N N N N N N -5.434  7.140  -15.955 -4.602 0.951  0.839  H16 A1AOM 70  
A1AOM H17 H17 H 0 1 N N N N N N -5.285  9.409  -14.844 -5.581 4.140  -0.959 H17 A1AOM 71  
A1AOM H18 H18 H 0 1 N N N N N N -16.043 5.495  -24.329 1.257  -2.184 -2.933 H18 A1AOM 72  
A1AOM H19 H19 H 0 1 N N N N N N -13.695 4.682  -18.523 1.386  -2.694 3.035  H19 A1AOM 73  
A1AOM H20 H20 H 0 1 N N N N N N -11.899 4.624  -18.525 -0.262 -2.243 3.516  H20 A1AOM 74  
A1AOM H21 H21 H 0 1 N N N N N N -10.982 6.455  -17.571 -1.082 -0.095 1.951  H21 A1AOM 75  
A1AOM H22 H22 H 0 1 N N N N N N -9.100  7.551  -17.541 -2.237 1.047  1.192  H22 A1AOM 76  
A1AOM H23 H23 H 0 1 N N N N N N -9.858  11.693 -14.880 -1.087 5.838  0.812  H23 A1AOM 77  
A1AOM H24 H24 H 0 1 N N N N N N -14.850 3.407  -23.703 1.273  0.813  -3.503 H24 A1AOM 78  
A1AOM H25 H25 H 0 1 N N N N N N -16.410 2.678  -23.190 2.615  -0.296 -3.871 H25 A1AOM 79  
A1AOM H26 H26 H 0 1 N N N N N N -16.142 3.104  -24.914 1.049  -0.491 -4.694 H26 A1AOM 80  
A1AOM H27 H27 H 0 1 N N N N N N -11.683 10.723 -16.261 0.516  4.281  1.768  H27 A1AOM 81  
A1AOM H28 H28 H 0 1 N N N N N N -12.519 10.398 -18.229 1.804  3.057  2.295  H28 A1AOM 82  
A1AOM H29 H29 H 0 1 N N N N N N -14.474 7.008  -19.971 2.872  -0.962 3.263  H29 A1AOM 83  
A1AOM H30 H30 H 0 1 N N N N N N -17.032 8.570  -22.343 3.920  -1.983 -3.279 H30 A1AOM 84  
A1AOM H31 H31 H 0 1 N N N N N N -15.499 7.878  -22.975 4.865  -2.234 -1.793 H31 A1AOM 85  
A1AOM H32 H32 H 0 1 N N N N N N -17.067 7.422  -23.724 3.246  -2.957 -1.951 H32 A1AOM 86  
A1AOM H33 H33 H 0 1 N N N N N N -17.919 8.700  -21.126 5.768  -0.242 -2.584 H33 A1AOM 87  
A1AOM H34 H34 H 0 1 N N N N N N -20.068 8.338  -20.065 6.611  1.995  -2.040 H34 A1AOM 88  
A1AOM H35 H35 H 0 1 N N N N N N -19.517 6.746  -19.443 5.766  1.994  -0.430 H35 A1AOM 89  
A1AOM H36 H36 H 0 1 N N N N N N -18.558 9.844  -15.525 9.394  -0.461 1.266  H36 A1AOM 90  
A1AOM H37 H37 H 0 1 N N N N N N -17.242 8.873  -16.269 8.957  -1.461 -0.141 H37 A1AOM 91  
A1AOM H38 H38 H 0 1 N N N N N N -17.736 10.434 -17.009 10.444 -0.483 -0.172 H38 A1AOM 92  
A1AOM H39 H39 H 0 1 N N N N N N -16.552 4.493  -21.498 1.557  0.166  -1.011 H39 A1AOM 93  
A1AOM H40 H40 H 0 1 N N N N N N -16.494 8.069  -18.527 5.838  -0.564 0.504  H40 A1AOM 94  
A1AOM H41 H41 H 0 1 N N N N N N -16.979 9.691  -19.129 6.710  -1.560 -0.742 H41 A1AOM 95  
A1AOM H42 H42 H 0 1 N N N N N N -12.286 5.468  -21.052 0.445  -3.654 1.224  H42 A1AOM 96  
A1AOM H43 H43 H 0 1 N N N N N N -10.410 1.411  -20.905 -3.018 -4.676 2.562  H43 A1AOM 97  
A1AOM H44 H44 H 0 1 N N N N N N -9.363  2.382  -21.995 -2.375 -5.871 1.423  H44 A1AOM 98  
A1AOM H45 H45 H 0 1 N N N N N N -9.206  2.221  -18.939 -4.950 -4.277 1.209  H45 A1AOM 99  
A1AOM H46 H46 H 0 1 N N N N N N -8.010  1.585  -20.118 -4.719 -6.035 1.196  H46 A1AOM 100 
A1AOM H47 H47 H 0 1 N N N N N N -14.779 3.915  -20.504 -0.393 -1.137 0.020  H47 A1AOM 101 
A1AOM H48 H48 H 0 1 N N N N N N -9.778  4.922  -21.719 -1.653 -2.919 -0.733 H48 A1AOM 102 
A1AOM H49 H49 H 0 1 N N N N N N -14.326 10.513 -19.519 3.818  1.761  4.093  H49 A1AOM 103 
# 
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 
A1AOM C3  C2  SING N N 1   
A1AOM C1  C2  SING N N 2   
A1AOM C2  C4  SING N N 3   
A1AOM C34 N6  SING N N 4   
A1AOM O5  C5  DOUB N N 5   
A1AOM C4  C5  SING N N 6   
A1AOM C4  N6  SING N N 7   
A1AOM C5  N1  SING N N 8   
A1AOM N6  C35 SING N N 9   
A1AOM C8  N2  SING N N 10  
A1AOM C8  C9  SING N N 11  
A1AOM N1  C6  SING N N 12  
A1AOM O2  C12 DOUB N N 13  
A1AOM N5  N2  SING N N 14  
A1AOM N5  C11 SING N N 15  
A1AOM N2  C7  SING N N 16  
A1AOM C7  O3  DOUB N N 17  
A1AOM C7  C6  SING N N 18  
A1AOM C35 C36 SING N N 19  
A1AOM C35 O7  DOUB N N 20  
A1AOM C6  C21 SING N N 21  
A1AOM C36 C37 SING N N 22  
A1AOM C36 C40 SING N N 23  
A1AOM C12 C11 SING N N 24  
A1AOM C12 O1  SING N N 25  
A1AOM C10 C9  SING N N 26  
A1AOM C10 C11 SING N N 27  
A1AOM O4  C32 SING N N 28  
A1AOM C37 N7  SING N N 29  
A1AOM C33 C32 DOUB Y N 30  
A1AOM C33 C22 SING Y N 31  
A1AOM C32 C31 SING Y N 32  
A1AOM C13 O1  SING N N 33  
A1AOM C13 C14 SING N N 34  
A1AOM C40 N7  SING N N 35  
A1AOM C21 C22 SING N N 36  
A1AOM C22 C23 DOUB Y N 37  
A1AOM N7  C38 SING N N 38  
A1AOM C31 C24 DOUB Y N 39  
A1AOM C15 C14 SING N N 40  
A1AOM C16 C14 SING N N 41  
A1AOM C14 C17 SING N N 42  
A1AOM C23 C24 SING Y N 43  
A1AOM C24 C25 SING N N 44  
A1AOM C38 O6  DOUB N N 45  
A1AOM C38 C39 SING N N 46  
A1AOM C25 C26 DOUB Y N 47  
A1AOM C25 C30 SING Y N 48  
A1AOM C26 C27 SING Y N 49  
A1AOM C17 N3  SING N N 50  
A1AOM C30 C29 DOUB Y N 51  
A1AOM C27 N3  SING Y N 52  
A1AOM C27 C28 DOUB Y N 53  
A1AOM N3  C18 SING Y N 54  
A1AOM C28 C29 SING Y N 55  
A1AOM C28 C19 SING Y N 56  
A1AOM C18 C19 DOUB Y N 57  
A1AOM C19 C20 SING N N 58  
A1AOM C20 N4  TRIP N N 59  
A1AOM C1  H1  SING N N 60  
A1AOM C1  H2  SING N N 61  
A1AOM C1  H3  SING N N 62  
A1AOM C10 H4  SING N N 63  
A1AOM C10 H5  SING N N 64  
A1AOM C11 H6  SING N N 65  
A1AOM C13 H7  SING N N 66  
A1AOM C13 H8  SING N N 67  
A1AOM C15 H9  SING N N 68  
A1AOM C15 H10 SING N N 69  
A1AOM C15 H11 SING N N 70  
A1AOM C16 H12 SING N N 71  
A1AOM C16 H13 SING N N 72  
A1AOM C16 H14 SING N N 73  
A1AOM C17 H15 SING N N 74  
A1AOM C17 H16 SING N N 75  
A1AOM C18 H17 SING N N 76  
A1AOM C2  H18 SING N N 77  
A1AOM C21 H19 SING N N 78  
A1AOM C21 H20 SING N N 79  
A1AOM C23 H21 SING N N 80  
A1AOM C26 H22 SING N N 81  
A1AOM C29 H23 SING N N 82  
A1AOM C3  H24 SING N N 83  
A1AOM C3  H25 SING N N 84  
A1AOM C3  H26 SING N N 85  
A1AOM C30 H27 SING N N 86  
A1AOM C31 H28 SING N N 87  
A1AOM C33 H29 SING N N 88  
A1AOM C34 H30 SING N N 89  
A1AOM C34 H31 SING N N 90  
A1AOM C34 H32 SING N N 91  
A1AOM C36 H33 SING N N 92  
A1AOM C37 H34 SING N N 93  
A1AOM C37 H35 SING N N 94  
A1AOM C39 H36 SING N N 95  
A1AOM C39 H37 SING N N 96  
A1AOM C39 H38 SING N N 97  
A1AOM C4  H39 SING N N 98  
A1AOM C40 H40 SING N N 99  
A1AOM C40 H41 SING N N 100 
A1AOM C6  H42 SING N N 101 
A1AOM C8  H43 SING N N 102 
A1AOM C8  H44 SING N N 103 
A1AOM C9  H45 SING N N 104 
A1AOM C9  H46 SING N N 105 
A1AOM N1  H47 SING N N 106 
A1AOM N5  H48 SING N N 107 
A1AOM O4  H49 SING N N 108 
# 
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 
A1AOM SMILES           ACDLabs              14.52 "CC(=O)N1CC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c(c2)n(cc3C#N)CC(C)(C)COC(=O)C2CCCN(N2)C1=O"                                                                                                                                                                                          
A1AOM InChI            InChI                1.06  "InChI=1S/C40H49N7O7/c1-23(2)35(44(6)37(51)29-19-45(20-29)24(3)48)36(50)42-33-14-25-12-27(15-30(49)13-25)26-9-10-31-28(17-41)18-46(34(31)16-26)21-40(4,5)22-54-39(53)32-8-7-11-47(43-32)38(33)52/h9-10,12-13,15-16,18,23,29,32-33,35,43,49H,7-8,11,14,19-22H2,1-6H3,(H,42,50)/t32-,33-,35-/m0/s1" 
A1AOM InChIKey         InChI                1.06  LNRTUKFXJCYMFI-BVPJJHLOSA-N                                                                                                                                                                                                                                                                       
A1AOM SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](N(C)C(=O)C1CN(C1)C(C)=O)C(=O)N[C@H]2Cc3cc(O)cc(c3)c4ccc5c(cn(CC(C)(C)COC(=O)[C@@H]6CCC[N@@](N6)C2=O)c5c4)C#N"                                                                                                                                                                         
A1AOM SMILES           CACTVS               3.385 "CC(C)[CH](N(C)C(=O)C1CN(C1)C(C)=O)C(=O)N[CH]2Cc3cc(O)cc(c3)c4ccc5c(cn(CC(C)(C)COC(=O)[CH]6CCC[N](N6)C2=O)c5c4)C#N"                                                                                                                                                                               
A1AOM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](C(=O)N[C@H]1Cc2cc(cc(c2)O)-c3ccc4c(c3)n(cc4C#N)CC(COC(=O)[C@@H]5CCCN(C1=O)N5)(C)C)N(C)C(=O)C6CN(C6)C(=O)C"                                                                                                                                                                           
A1AOM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)NC1Cc2cc(cc(c2)O)-c3ccc4c(c3)n(cc4C#N)CC(COC(=O)C5CCCN(C1=O)N5)(C)C)N(C)C(=O)C6CN(C6)C(=O)C"                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1AOM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   14.52 
_pdbx_chem_comp_identifier.identifier        "1-acetyl-N-[(2S)-1-{[(1M,8S,10R,14S,20S)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (non-preferred name)" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOM "Create component" 2024-04-19 RCSB 
A1AOM "Modify PCM"       2024-09-27 PDBE 
A1AOM "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AOM 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C39 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
