data_A1AOJ
# 
_chem_comp.id                                    A1AOJ 
_chem_comp.name                                  "(1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H48 N6 O5 S" 
_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                    2025-03-14 
_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                        712.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOJ 
_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        9BG2 
_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 
A1AOJ C1  C1  C 0 1 N N N N N N 66.867 -29.333 31.820 3.911  4.486  0.889  C1  A1AOJ 1  
A1AOJ C10 C2  C 0 1 N N N N N N 70.825 -20.889 28.602 6.227  -1.258 -5.268 C10 A1AOJ 2  
A1AOJ C11 C3  C 0 1 N N N N N N 68.241 -20.676 28.971 5.684  0.747  -3.676 C11 A1AOJ 3  
A1AOJ C12 C4  C 0 1 N N N N N N 66.293 -26.318 27.871 4.305  -2.029 0.982  C12 A1AOJ 4  
A1AOJ C13 C5  C 0 1 Y N N N N N 64.839 -25.997 27.988 3.069  -2.886 1.096  C13 A1AOJ 5  
A1AOJ C14 C6  C 0 1 Y N N N N N 62.686 -26.221 28.468 0.882  -3.320 1.104  C14 A1AOJ 6  
A1AOJ C15 C7  C 0 1 Y N N N N N 62.680 -24.907 28.120 1.296  -4.574 1.365  C15 A1AOJ 7  
A1AOJ C16 C8  C 0 1 Y N N N N N 61.538 -27.007 28.949 -0.542 -2.925 0.989  C16 A1AOJ 8  
A1AOJ C17 C9  C 0 1 Y N N N N N 61.752 -28.172 29.676 -0.858 -1.624 0.622  C17 A1AOJ 9  
A1AOJ C18 C10 C 0 1 Y N N N N N 60.669 -28.897 30.164 -2.198 -1.245 0.523  C18 A1AOJ 10 
A1AOJ C19 C11 C 0 1 Y N N N N N 59.361 -28.421 29.921 -3.214 -2.177 0.808  C19 A1AOJ 11 
A1AOJ C2  C12 C 0 1 N N S N N N 66.006 -28.202 31.228 2.961  3.366  1.299  C2  A1AOJ 12 
A1AOJ C20 C13 C 0 1 Y N N N N N 59.130 -27.240 29.216 -2.872 -3.480 1.160  C20 A1AOJ 13 
A1AOJ C21 C14 C 0 1 Y N N N N N 60.230 -26.562 28.725 -1.559 -3.848 1.247  C21 A1AOJ 14 
A1AOJ C22 C15 C 0 1 N N N N N N 57.002 -29.177 30.449 -5.735 -2.128 0.893  C22 A1AOJ 15 
A1AOJ C23 C16 C 0 1 N N N N N N 56.451 -29.614 29.122 -6.138 -1.924 2.354  C23 A1AOJ 16 
A1AOJ C24 C17 C 0 1 Y N N N N N 59.194 -30.325 31.116 -4.204 -0.227 0.262  C24 A1AOJ 17 
A1AOJ C25 C18 C 0 1 Y N N N N N 58.579 -31.489 31.758 -5.263 0.770  -0.006 C25 A1AOJ 18 
A1AOJ C26 C19 C 0 1 Y N N N N N 57.815 -31.415 32.935 -5.806 0.901  -1.285 C26 A1AOJ 19 
A1AOJ C27 C20 C 0 1 N N S N N N 57.564 -30.114 33.661 -5.309 0.020  -2.402 C27 A1AOJ 20 
A1AOJ C28 C21 C 0 1 N N N N N N 55.868 -28.460 33.802 -6.197 -1.768 -3.728 C28 A1AOJ 21 
A1AOJ C29 C22 C 0 1 N N N N N N 57.925 -30.215 35.127 -4.407 0.835  -3.331 C29 A1AOJ 22 
A1AOJ C3  C23 C 0 1 N N N N N N 68.905 -28.062 31.173 5.547  2.697  1.560  C3  A1AOJ 23 
A1AOJ C30 C24 C 0 1 Y N N N N N 57.445 -33.685 32.857 -7.216 2.581  -0.578 C30 A1AOJ 24 
A1AOJ C31 C25 C 0 1 Y N N N N N 58.172 -33.844 31.703 -6.733 2.510  0.716  C31 A1AOJ 25 
A1AOJ C32 C26 C 0 1 Y N N N N N 58.738 -32.734 31.152 -5.741 1.594  1.020  C32 A1AOJ 26 
A1AOJ C33 C27 C 0 1 Y N N N N N 60.553 -30.118 30.901 -2.871 -0.001 0.153  C33 A1AOJ 27 
A1AOJ C34 C28 C 0 1 N N N N N N 61.684 -30.981 31.382 -2.210 1.282  -0.278 C34 A1AOJ 28 
A1AOJ C35 C29 C 0 1 N N N N N N 62.274 -30.611 32.753 -1.715 2.051  0.946  C35 A1AOJ 29 
A1AOJ C36 C30 C 0 1 N N N N N N 63.427 -31.581 33.054 -1.008 1.088  1.902  C36 A1AOJ 30 
A1AOJ C37 C31 C 0 1 N N N N N N 61.193 -30.773 33.825 -2.905 2.696  1.659  C37 A1AOJ 31 
A1AOJ C38 C32 C 0 1 N N N N N N 62.804 -29.179 32.786 -0.735 3.140  0.502  C38 A1AOJ 32 
A1AOJ C39 C33 C 0 1 N N N N N N 64.753 -28.060 32.047 1.549  3.716  0.897  C39 A1AOJ 33 
A1AOJ C4  C34 C 0 1 N N N N N N 68.226 -29.421 31.135 5.346  3.988  0.764  C4  A1AOJ 34 
A1AOJ C5  C35 C 0 1 N N N N N N 68.216 -26.313 29.476 4.887  0.387  1.087  C5  A1AOJ 35 
A1AOJ C6  C36 C 0 1 N N S N N N 67.062 -25.492 28.909 3.893  -0.616 0.559  C6  A1AOJ 36 
A1AOJ C7  C37 C 0 1 N N N N N N 67.738 -23.173 29.076 4.987  -0.673 -1.617 C7  A1AOJ 37 
A1AOJ C8  C38 C 0 1 N N S N N N 68.473 -22.068 28.443 4.965  -0.480 -3.112 C8  A1AOJ 38 
A1AOJ C9  C39 C 0 1 N N S N N N 69.540 -21.342 29.254 6.286  -0.647 -3.866 C9  A1AOJ 39 
A1AOJ N1  N1  N 0 1 N N N N N N 66.735 -26.926 31.303 3.355  2.115  0.632  N1  A1AOJ 40 
A1AOJ N2  N2  N 0 1 N N S N N N 67.972 -27.068 30.624 4.582  1.698  1.084  N2  A1AOJ 41 
A1AOJ N3  N3  N 0 1 N N N N N N 67.581 -24.265 28.327 3.852  -0.538 -0.903 N3  A1AOJ 42 
A1AOJ N4  N4  N 0 1 Y N N N N N 63.937 -26.842 28.420 1.868  -2.443 0.963  N4  A1AOJ 43 
A1AOJ N5  N5  N 0 1 Y N N N N N 58.471 -29.310 30.498 -4.420 -1.526 0.660  N5  A1AOJ 44 
A1AOJ N6  N6  N 0 1 Y N N N N N 57.266 -32.521 33.462 -6.750 1.789  -1.523 N6  A1AOJ 45 
A1AOJ O1  O1  O 0 1 N N N N N N 69.307 -26.366 28.920 5.960  0.014  1.512  O1  A1AOJ 46 
A1AOJ O2  O2  O 0 1 N N N N N N 67.308 -23.108 30.227 6.027  -0.951 -1.057 O2  A1AOJ 47 
A1AOJ O3  O3  O 0 1 N N N N N N 56.170 -29.807 33.517 -6.423 -0.485 -3.141 O3  A1AOJ 48 
A1AOJ O4  O4  O 0 1 N N N N N N 63.987 -29.144 31.934 0.614  2.753  0.871  O4  A1AOJ 49 
A1AOJ O5  O5  O 0 1 N N N N N N 64.515 -27.134 32.760 1.263  4.852  0.601  O5  A1AOJ 50 
A1AOJ S1  S1  S 0 1 Y N N N N N 64.251 -24.396 27.675 3.059  -4.563 1.414  S1  A1AOJ 51 
A1AOJ H1  H1  H 0 1 N N N N N N 67.020 -29.142 32.892 3.590  4.891  -0.071 H1  A1AOJ 52 
A1AOJ H2  H2  H 0 1 N N N N N N 66.339 -30.289 31.690 3.873  5.277  1.638  H2  A1AOJ 53 
A1AOJ H15 H3  H 0 1 N N N N N N 71.459 -20.389 29.349 5.606  -0.633 -5.910 H15 A1AOJ 54 
A1AOJ H14 H4  H 0 1 N N N N N N 71.357 -21.762 28.195 7.234  -1.316 -5.681 H14 A1AOJ 55 
A1AOJ H13 H5  H 0 1 N N N N N N 70.595 -20.187 27.787 5.799  -2.259 -5.210 H13 A1AOJ 56 
A1AOJ H17 H6  H 0 1 N N N N N N 67.521 -20.514 29.786 5.246  1.229  -4.550 H17 A1AOJ 57 
A1AOJ H16 H7  H 0 1 N N N N N N 68.203 -19.826 28.274 6.174  1.414  -2.967 H16 A1AOJ 58 
A1AOJ H19 H8  H 0 1 N N N N N N 66.648 -26.066 26.861 4.811  -1.988 1.946  H19 A1AOJ 59 
A1AOJ H18 H9  H 0 1 N N N N N N 66.452 -27.390 28.059 4.975  -2.452 0.234  H18 A1AOJ 60 
A1AOJ H20 H10 H 0 1 N N N N N N 61.805 -24.274 28.124 0.661  -5.434 1.519  H20 A1AOJ 61 
A1AOJ H21 H11 H 0 1 N N N N N N 62.759 -28.515 29.862 -0.074 -0.911 0.415  H21 A1AOJ 62 
A1AOJ H3  H12 H 0 1 N N N N N N 65.751 -28.440 30.185 3.004  3.228  2.379  H3  A1AOJ 63 
A1AOJ H22 H13 H 0 1 N N N N N N 58.128 -26.869 29.059 -3.648 -4.203 1.366  H22 A1AOJ 64 
A1AOJ H23 H14 H 0 1 N N N N N N 60.075 -25.661 28.151 -1.304 -4.862 1.517  H23 A1AOJ 65 
A1AOJ H24 H15 H 0 1 N N N N N N 56.561 -29.800 31.241 -5.690 -3.195 0.674  H24 A1AOJ 66 
A1AOJ H25 H16 H 0 1 N N N N N N 56.733 -28.124 30.618 -6.471 -1.655 0.243  H25 A1AOJ 67 
A1AOJ H27 H17 H 0 1 N N N N N N 55.357 -29.501 29.123 -7.117 -2.371 2.527  H27 A1AOJ 68 
A1AOJ H26 H18 H 0 1 N N N N N N 56.883 -28.993 28.323 -5.402 -2.397 3.004  H26 A1AOJ 69 
A1AOJ H28 H19 H 0 1 N N N N N N 56.710 -30.669 28.947 -6.183 -0.857 2.573  H28 A1AOJ 70 
A1AOJ H29 H20 H 0 1 N N N N N N 58.173 -29.324 33.198 -4.743 -0.812 -1.983 H29 A1AOJ 71 
A1AOJ H30 H21 H 0 1 N N N N N N 54.789 -28.291 33.674 -5.976 -2.492 -2.944 H30 A1AOJ 72 
A1AOJ H31 H22 H 0 1 N N N N N N 56.154 -28.232 34.839 -7.088 -2.081 -4.271 H31 A1AOJ 73 
A1AOJ H32 H23 H 0 1 N N N N N N 56.426 -27.806 33.116 -5.353 -1.710 -4.416 H32 A1AOJ 74 
A1AOJ H34 H24 H 0 1 N N N N N N 57.729 -29.252 35.621 -3.558 1.220  -2.767 H34 A1AOJ 75 
A1AOJ H33 H25 H 0 1 N N N N N N 57.317 -31.000 35.601 -4.048 0.198  -4.139 H33 A1AOJ 76 
A1AOJ H35 H26 H 0 1 N N N N N N 58.991 -30.467 35.225 -4.973 1.667  -3.749 H35 A1AOJ 77 
A1AOJ H5  H27 H 0 1 N N N N N N 69.822 -28.087 30.566 6.561  2.327  1.407  H5  A1AOJ 78 
A1AOJ H6  H28 H 0 1 N N N N N N 69.159 -27.801 32.211 5.384  2.892  2.620  H6  A1AOJ 79 
A1AOJ H36 H29 H 0 1 N N N N N N 56.992 -34.561 33.297 -7.991 3.295  -0.817 H36 A1AOJ 80 
A1AOJ H37 H30 H 0 1 N N N N N N 58.291 -34.816 31.248 -7.126 3.162  1.482  H37 A1AOJ 81 
A1AOJ H38 H31 H 0 1 N N N N N N 59.313 -32.819 30.241 -5.347 1.516  2.022  H38 A1AOJ 82 
A1AOJ H40 H32 H 0 1 N N N N N N 61.317 -32.016 31.441 -1.364 1.053  -0.927 H40 A1AOJ 83 
A1AOJ H39 H33 H 0 1 N N N N N N 62.493 -30.921 30.639 -2.928 1.894  -0.824 H39 A1AOJ 84 
A1AOJ H41 H34 H 0 1 N N N N N N 63.867 -31.336 34.032 -0.160 0.629  1.394  H41 A1AOJ 85 
A1AOJ H43 H35 H 0 1 N N N N N N 63.044 -32.612 33.072 -0.655 1.636  2.776  H43 A1AOJ 86 
A1AOJ H42 H36 H 0 1 N N N N N N 64.196 -31.490 32.273 -1.706 0.312  2.218  H42 A1AOJ 87 
A1AOJ H45 H37 H 0 1 N N N N N N 61.609 -30.510 34.809 -3.603 1.921  1.975  H45 A1AOJ 88 
A1AOJ H44 H38 H 0 1 N N N N N N 60.347 -30.109 33.595 -2.552 3.244  2.533  H44 A1AOJ 89 
A1AOJ H46 H39 H 0 1 N N N N N N 60.846 -31.817 33.841 -3.408 3.382  0.978  H46 A1AOJ 90 
A1AOJ H48 H40 H 0 1 N N N N N N 62.042 -28.485 32.403 -0.795 3.264  -0.579 H48 A1AOJ 91 
A1AOJ H47 H41 H 0 1 N N N N N N 63.071 -28.898 33.816 -0.990 4.080  0.991  H47 A1AOJ 92 
A1AOJ H8  H42 H 0 1 N N N N N N 68.089 -29.733 30.089 5.570  3.800  -0.286 H8  A1AOJ 93 
A1AOJ H7  H43 H 0 1 N N N N N N 68.853 -30.158 31.658 6.025  4.752  1.143  H7  A1AOJ 94 
A1AOJ H9  H44 H 0 1 N N N N N N 66.375 -25.244 29.731 2.905  -0.392 0.962  H9  A1AOJ 95 
A1AOJ H11 H45 H 0 1 N N N N N N 68.665 -22.152 27.363 4.054  -0.805 -3.614 H11 A1AOJ 96 
A1AOJ H12 H46 H 0 1 N N N N N N 69.656 -21.713 30.283 7.171  -0.897 -3.281 H12 A1AOJ 97 
A1AOJ H4  H47 H 0 1 N N N N N N 66.195 -26.204 30.871 2.657  1.398  0.767  H4  A1AOJ 98 
A1AOJ H10 H48 H 0 1 N N N N N N 67.822 -24.240 27.357 3.008  -0.389 -1.357 H10 A1AOJ 99 
# 
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 
A1AOJ C1  C2  SING N N 1   
A1AOJ C2  N1  SING N N 2   
A1AOJ N1  N2  SING N N 3   
A1AOJ N2  C3  SING N N 4   
A1AOJ C3  C4  SING N N 5   
A1AOJ N2  C5  SING N N 6   
A1AOJ C5  O1  DOUB N N 7   
A1AOJ C5  C6  SING N N 8   
A1AOJ C6  N3  SING N N 9   
A1AOJ N3  C7  SING N N 10  
A1AOJ C7  C8  SING N N 11  
A1AOJ C8  C9  SING N N 12  
A1AOJ C9  C10 SING N N 13  
A1AOJ C9  C11 SING N N 14  
A1AOJ C7  O2  DOUB N N 15  
A1AOJ C6  C12 SING N N 16  
A1AOJ C12 C13 SING N N 17  
A1AOJ C13 N4  DOUB Y N 18  
A1AOJ N4  C14 SING Y N 19  
A1AOJ C14 C15 DOUB Y N 20  
A1AOJ C15 S1  SING Y N 21  
A1AOJ C14 C16 SING N N 22  
A1AOJ C16 C17 DOUB Y N 23  
A1AOJ C17 C18 SING Y N 24  
A1AOJ C18 C19 DOUB Y N 25  
A1AOJ C19 C20 SING Y N 26  
A1AOJ C20 C21 DOUB Y N 27  
A1AOJ C19 N5  SING Y N 28  
A1AOJ N5  C22 SING N N 29  
A1AOJ C22 C23 SING N N 30  
A1AOJ N5  C24 SING Y N 31  
A1AOJ C24 C25 SING N N 32  
A1AOJ C25 C26 DOUB Y N 33  
A1AOJ C26 C27 SING N N 34  
A1AOJ C27 O3  SING N N 35  
A1AOJ O3  C28 SING N N 36  
A1AOJ C27 C29 SING N N 37  
A1AOJ C26 N6  SING Y N 38  
A1AOJ N6  C30 DOUB Y N 39  
A1AOJ C30 C31 SING Y N 40  
A1AOJ C31 C32 DOUB Y N 41  
A1AOJ C24 C33 DOUB Y N 42  
A1AOJ C33 C34 SING N N 43  
A1AOJ C34 C35 SING N N 44  
A1AOJ C35 C36 SING N N 45  
A1AOJ C35 C37 SING N N 46  
A1AOJ C35 C38 SING N N 47  
A1AOJ C38 O4  SING N N 48  
A1AOJ O4  C39 SING N N 49  
A1AOJ C39 O5  DOUB N N 50  
A1AOJ C1  C4  SING N N 51  
A1AOJ C8  C11 SING N N 52  
A1AOJ C13 S1  SING Y N 53  
A1AOJ C16 C21 SING Y N 54  
A1AOJ C25 C32 SING Y N 55  
A1AOJ C2  C39 SING N N 56  
A1AOJ C18 C33 SING Y N 57  
A1AOJ C1  H1  SING N N 58  
A1AOJ C1  H2  SING N N 59  
A1AOJ C10 H15 SING N N 60  
A1AOJ C10 H14 SING N N 61  
A1AOJ C10 H13 SING N N 62  
A1AOJ C11 H17 SING N N 63  
A1AOJ C11 H16 SING N N 64  
A1AOJ C12 H19 SING N N 65  
A1AOJ C12 H18 SING N N 66  
A1AOJ C15 H20 SING N N 67  
A1AOJ C17 H21 SING N N 68  
A1AOJ C2  H3  SING N N 69  
A1AOJ C20 H22 SING N N 70  
A1AOJ C21 H23 SING N N 71  
A1AOJ C22 H24 SING N N 72  
A1AOJ C22 H25 SING N N 73  
A1AOJ C23 H27 SING N N 74  
A1AOJ C23 H26 SING N N 75  
A1AOJ C23 H28 SING N N 76  
A1AOJ C27 H29 SING N N 77  
A1AOJ C28 H30 SING N N 78  
A1AOJ C28 H31 SING N N 79  
A1AOJ C28 H32 SING N N 80  
A1AOJ C29 H34 SING N N 81  
A1AOJ C29 H33 SING N N 82  
A1AOJ C29 H35 SING N N 83  
A1AOJ C3  H5  SING N N 84  
A1AOJ C3  H6  SING N N 85  
A1AOJ C30 H36 SING N N 86  
A1AOJ C31 H37 SING N N 87  
A1AOJ C32 H38 SING N N 88  
A1AOJ C34 H40 SING N N 89  
A1AOJ C34 H39 SING N N 90  
A1AOJ C36 H41 SING N N 91  
A1AOJ C36 H43 SING N N 92  
A1AOJ C36 H42 SING N N 93  
A1AOJ C37 H45 SING N N 94  
A1AOJ C37 H44 SING N N 95  
A1AOJ C37 H46 SING N N 96  
A1AOJ C38 H48 SING N N 97  
A1AOJ C38 H47 SING N N 98  
A1AOJ C4  H8  SING N N 99  
A1AOJ C4  H7  SING N N 100 
A1AOJ C6  H9  SING N N 101 
A1AOJ C8  H11 SING N N 102 
A1AOJ C9  H12 SING N N 103 
A1AOJ N1  H4  SING N N 104 
A1AOJ N3  H10 SING N N 105 
# 
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 
A1AOJ SMILES           ACDLabs              12.01 "CC(OC)c1ncccc1c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1CC1C"                                                                                                                                                                                  
A1AOJ InChI            InChI                1.06  "InChI=1S/C39H48N6O5S/c1-7-44-32-13-12-24-17-27(32)28(35(44)25-10-8-14-40-34(25)23(3)49-6)19-39(4,5)21-50-38(48)29-11-9-15-45(43-29)37(47)30(18-33-41-31(24)20-51-33)42-36(46)26-16-22(26)2/h8,10,12-14,17,20,22-23,26,29-30,43H,7,9,11,15-16,18-19,21H2,1-6H3,(H,42,46)" 
A1AOJ InChIKey         InChI                1.06  NDAVMCQQLNBUMQ-UHFFFAOYSA-N                                                                                                                                                                                                                                               
A1AOJ SMILES_CANONICAL CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6C[C@@H]6C)c1c7cccnc7[C@H](C)OC"                                                                                                                                                         
A1AOJ SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH]6C[CH]6C)c1c7cccnc7[CH](C)OC"                                                                                                                                                                 
A1AOJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H]7C[C@@H]7C)(C)C"                                                                                                                                                           
A1AOJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C7CC7C)(C)C"                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1AOJ 
_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        "(1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-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 
A1AOJ "Create component" 2024-04-19 RCSB 
A1AOJ "Initial release"  2025-03-19 RCSB 
# 
