data_A1AOH
# 
_chem_comp.id                                    A1AOH 
_chem_comp.name                                  "(2R)-N-[(1P,7S,9S,13R,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]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H55 N7 O6 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                    2024-06-07 
_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                        785.994 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOH 
_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        9BG1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AOH C1  C1  C 0 1 N N N N N N 15.574 11.167 2.705  3.156  4.684  1.253  C1  A1AOH 1   
A1AOH C10 C2  C 0 1 N N N N N N 15.200 21.197 6.137  8.229  0.636  -3.439 C10 A1AOH 2   
A1AOH C11 C3  C 0 1 N N N N N N 12.845 20.407 5.031  7.215  -1.584 -1.997 C11 A1AOH 3   
A1AOH C12 C4  C 0 1 N N N N N N 11.282 18.321 6.686  4.305  -1.925 -2.774 C12 A1AOH 4   
A1AOH C13 C5  C 0 1 N N N N N N 10.974 19.395 7.722  2.792  -1.987 -2.551 C13 A1AOH 5   
A1AOH C14 C6  C 0 1 N N N N N N 10.856 16.945 7.201  4.599  -1.925 -4.276 C14 A1AOH 6   
A1AOH C15 C7  C 0 1 N N N N N N 16.301 15.274 5.365  3.604  -1.781 1.941  C15 A1AOH 7   
A1AOH C16 C8  C 0 1 Y N N N N N 17.085 16.119 4.365  2.365  -2.638 1.981  C16 A1AOH 8   
A1AOH C17 C9  C 0 1 Y N N N N N 18.399 16.701 2.693  0.191  -3.090 1.773  C17 A1AOH 9   
A1AOH C18 C10 C 0 1 Y N N N N N 18.081 17.961 3.079  0.570  -4.316 2.183  C18 A1AOH 10  
A1AOH C19 C11 C 0 1 Y N N N N N 19.319 16.364 1.586  -1.217 -2.732 1.463  C19 A1AOH 11  
A1AOH C2  C12 C 0 1 N N S N N N 15.865 12.672 2.649  2.176  3.590  1.653  C2  A1AOH 12  
A1AOH C20 C13 C 0 1 Y N N N N N 19.390 15.038 1.163  -1.501 -1.474 0.947  C20 A1AOH 13  
A1AOH C21 C14 C 0 1 Y N N N N N 20.279 14.736 0.110  -2.827 -1.137 0.665  C21 A1AOH 14  
A1AOH C22 C15 C 0 1 Y N N N N N 20.996 15.788 -0.490 -3.858 -2.064 0.911  C22 A1AOH 15  
A1AOH C23 C16 C 0 1 Y N N N N N 20.863 17.115 -0.091 -3.552 -3.324 1.417  C23 A1AOH 16  
A1AOH C24 C17 C 0 1 Y N N N N N 20.002 17.397 0.949  -2.252 -3.647 1.684  C24 A1AOH 17  
A1AOH C25 C18 C 0 1 N N N N N N 22.789 15.939 -2.251 -6.374 -2.072 0.697  C25 A1AOH 18  
A1AOH C26 C19 C 0 1 N N N N N N 24.010 16.090 -1.372 -6.950 -1.752 2.077  C26 A1AOH 19  
A1AOH C27 C20 C 0 1 Y N N N N N 21.599 13.842 -1.486 -4.804 -0.198 0.083  C27 A1AOH 20  
A1AOH C28 C21 C 0 1 Y N N N N N 22.383 12.941 -2.383 -5.838 0.743  -0.400 C28 A1AOH 21  
A1AOH C29 C22 C 0 1 Y N N N N N 22.238 12.862 -3.779 -6.222 0.748  -1.741 C29 A1AOH 22  
A1AOH C3  C23 C 0 1 N N N N N N 13.866 11.637 4.491  4.714  2.994  2.272  C3  A1AOH 23  
A1AOH C30 C24 C 0 1 N N S N N N 21.304 13.754 -4.570 -5.579 -0.214 -2.706 C30 A1AOH 24  
A1AOH C31 C25 C 0 1 N N N N N N 21.506 15.844 -5.726 -6.270 -2.135 -3.962 C31 A1AOH 25  
A1AOH C32 C26 C 0 1 N N N N N N 20.484 12.955 -5.562 -4.583 0.539  -3.590 C32 A1AOH 26  
A1AOH C33 C27 C 0 1 Y N N N N N 23.861 11.227 -3.898 -7.734 2.445  -1.364 C33 A1AOH 27  
A1AOH C34 C28 C 0 1 Y N N N N N 24.051 11.218 -2.542 -7.412 2.500  -0.019 C34 A1AOH 28  
A1AOH C35 C29 C 0 1 Y N N N N N 23.297 12.073 -1.776 -6.450 1.641  0.482  C35 A1AOH 29  
A1AOH C36 C30 C 0 1 Y N N N N N 20.648 13.516 -0.542 -3.472 0.055  0.114  C36 A1AOH 30  
A1AOH C37 C31 C 0 1 N N N N N N 20.154 12.139 -0.202 -2.789 1.318  -0.342 C37 A1AOH 31  
A1AOH C38 C32 C 0 1 N N N N N N 18.850 11.660 -0.853 -2.436 2.180  0.870  C38 A1AOH 32  
A1AOH C39 C33 C 0 1 N N N N N N 18.560 10.298 -0.214 -1.853 1.294  1.973  C39 A1AOH 33  
A1AOH C4  C34 C 0 1 N N N N N N 15.015 10.737 4.082  4.598  4.205  1.346  C4  A1AOH 34  
A1AOH C40 C35 C 0 1 N N N N N N 18.964 11.465 -2.366 -3.699 2.870  1.389  C40 A1AOH 35  
A1AOH C41 C36 C 0 1 N N N N N N 17.658 12.585 -0.597 -1.405 3.240  0.472  C41 A1AOH 36  
A1AOH C42 C37 C 0 1 N N N N N N 16.188 13.034 1.211  0.811  3.878  1.081  C42 A1AOH 37  
A1AOH C5  C38 C 0 1 N N N N N N 14.229 13.968 5.381  4.164  0.644  1.882  C5  A1AOH 38  
A1AOH C6  C39 C 0 1 N N S N N N 14.785 15.359 5.094  3.263  -0.425 1.324  C6  A1AOH 39  
A1AOH C7  C40 C 0 1 N N N N N N 13.310 17.229 5.462  4.663  -0.694 -0.652 C7  A1AOH 40  
A1AOH C8  C41 C 0 1 N N S N N N 12.818 18.297 6.464  4.861  -0.647 -2.145 C8  A1AOH 41  
A1AOH C9  C42 C 0 1 N N N N N N 14.605 19.895 6.584  6.758  0.524  -3.131 C9  A1AOH 42  
A1AOH N1  N1  N 0 1 N N N N N N 14.693 13.423 3.074  2.649  2.289  1.154  N1  A1AOH 43  
A1AOH N2  N2  N 0 1 N N S N N N 14.237 13.065 4.354  3.826  1.940  1.760  N2  A1AOH 44  
A1AOH N3  N3  N 0 1 N N N N N N 14.172 16.350 5.977  3.437  -0.495 -0.129 N3  A1AOH 45  
A1AOH N4  N4  N 0 1 N N N N N N 13.456 19.565 6.059  6.292  -0.538 -2.445 N4  A1AOH 46  
A1AOH N5  N5  N 0 1 Y N N N N N 17.889 15.667 3.433  1.184  -2.220 1.674  N5  A1AOH 47  
A1AOH N6  N6  N 0 1 Y N N N N N 21.758 15.229 -1.494 -5.049 -1.461 0.567  N6  A1AOH 48  
A1AOH N7  N7  N 0 1 Y N N N N N 22.988 12.027 -4.520 -7.144 1.585  -2.171 N7  A1AOH 49  
A1AOH O1  O1  O 0 1 N N N N N N 13.800 13.667 6.476  5.194  0.336  2.443  O1  A1AOH 50  
A1AOH O2  O2  O 0 1 N N N N N N 15.214 19.171 7.362  5.993  1.390  -3.501 O2  A1AOH 51  
A1AOH O3  O3  O 0 1 N N N N N N 12.937 17.245 4.278  5.607  -0.910 0.079  O3  A1AOH 52  
A1AOH O4  O4  O 0 1 N N N N N N 22.148 14.635 -5.321 -6.586 -0.812 -3.525 O4  A1AOH 53  
A1AOH O5  O5  O 0 1 N N N N N N 17.335 12.469 0.818  -0.108 2.896  1.027  O5  A1AOH 54  
A1AOH O6  O6  O 0 1 N N N N N N 15.481 13.717 0.513  0.543  4.984  0.675  O6  A1AOH 55  
A1AOH S1  S1  S 0 1 Y N N N N N 16.911 17.861 4.360  2.314  -4.286 2.434  S1  A1AOH 56  
A1AOH H2  H1  H 0 1 N N N N N N 14.836 10.919 1.928  2.947  4.991  0.228  H2  A1AOH 57  
A1AOH H1  H2  H 0 1 N N N N N N 16.507 10.617 2.513  3.022  5.541  1.914  H1  A1AOH 58  
A1AOH H12 H3  H 0 1 N N N N N N 16.184 21.333 6.610  8.414  1.554  -3.997 H12 A1AOH 59  
A1AOH H13 H4  H 0 1 N N N N N N 15.317 21.190 5.043  8.794  0.656  -2.508 H13 A1AOH 60  
A1AOH H14 H5  H 0 1 N N N N N N 14.536 22.023 6.430  8.541  -0.221 -4.036 H14 A1AOH 61  
A1AOH H15 H6  H 0 1 N N N N N N 13.466 21.301 4.871  7.298  -2.349 -2.769 H15 A1AOH 62  
A1AOH H16 H7  H 0 1 N N N N N N 12.769 19.841 4.091  8.196  -1.147 -1.812 H16 A1AOH 63  
A1AOH H17 H8  H 0 1 N N N N N N 11.840 20.713 5.357  6.838  -2.033 -1.079 H17 A1AOH 64  
A1AOH H18 H9  H 0 1 N N N N N N 10.770 18.547 5.739  4.776  -2.793 -2.312 H18 A1AOH 65  
A1AOH H20 H10 H 0 1 N N N N N N 9.889  19.434 7.899  2.379  -2.839 -3.090 H20 A1AOH 66  
A1AOH H19 H11 H 0 1 N N N N N N 11.491 19.155 8.663  2.586  -2.096 -1.486 H19 A1AOH 67  
A1AOH H21 H12 H 0 1 N N N N N N 11.320 20.371 7.352  2.333  -1.068 -2.917 H21 A1AOH 68  
A1AOH H24 H13 H 0 1 N N N N N N 9.769  16.936 7.367  4.128  -1.058 -4.738 H24 A1AOH 69  
A1AOH H22 H14 H 0 1 N N N N N N 11.120 16.178 6.458  5.676  -1.881 -4.435 H22 A1AOH 70  
A1AOH H23 H15 H 0 1 N N N N N N 11.373 16.732 8.148  4.202  -2.836 -4.724 H23 A1AOH 71  
A1AOH H25 H16 H 0 1 N N N N N N 16.505 15.639 6.382  3.980  -1.636 2.954  H25 A1AOH 72  
A1AOH H26 H17 H 0 1 N N N N N N 16.623 14.226 5.280  4.367  -2.273 1.337  H26 A1AOH 73  
A1AOH H27 H18 H 0 1 N N N N N N 18.486 18.871 2.662  -0.080 -5.166 2.332  H27 A1AOH 74  
A1AOH H3  H19 H 0 1 N N N N N N 16.727 12.903 3.292  2.110  3.551  2.744  H3  A1AOH 75  
A1AOH H28 H20 H 0 1 N N N N N N 18.787 14.270 1.624  -0.706 -0.765 0.768  H28 A1AOH 76  
A1AOH H29 H21 H 0 1 N N N N N N 21.418 17.901 -0.582 -4.337 -4.043 1.597  H29 A1AOH 77  
A1AOH H30 H22 H 0 1 N N N N N N 19.858 18.418 1.269  -2.019 -4.626 2.075  H30 A1AOH 78  
A1AOH H32 H23 H 0 1 N N N N N N 23.049 15.365 -3.152 -6.288 -3.153 0.581  H32 A1AOH 79  
A1AOH H31 H24 H 0 1 N N N N N N 22.417 16.932 -2.543 -7.034 -1.675 -0.074 H31 A1AOH 80  
A1AOH H34 H25 H 0 1 N N N N N N 24.797 16.623 -1.926 -7.936 -2.207 2.174  H34 A1AOH 81  
A1AOH H35 H26 H 0 1 N N N N N N 23.744 16.662 -0.471 -6.289 -2.149 2.848  H35 A1AOH 82  
A1AOH H33 H27 H 0 1 N N N N N N 24.377 15.095 -1.080 -7.036 -0.672 2.193  H33 A1AOH 83  
A1AOH H5  H28 H 0 1 N N N N N N 13.604 11.432 5.540  5.743  2.635  2.282  H5  A1AOH 84  
A1AOH H6  H29 H 0 1 N N N N N N 12.998 11.427 3.848  4.412  3.272  3.282  H6  A1AOH 85  
A1AOH H36 H30 H 0 1 N N N N N N 20.643 14.312 -3.890 -5.055 -0.992 -2.149 H36 A1AOH 86  
A1AOH H39 H31 H 0 1 N N N N N N 22.215 16.464 -6.294 -5.350 -2.115 -4.547 H39 A1AOH 87  
A1AOH H38 H32 H 0 1 N N N N N N 20.639 15.604 -6.359 -6.135 -2.782 -3.095 H38 A1AOH 88  
A1AOH H37 H33 H 0 1 N N N N N N 21.169 16.396 -4.836 -7.083 -2.518 -4.579 H37 A1AOH 89  
A1AOH H42 H34 H 0 1 N N N N N N 19.819 13.632 -6.118 -5.107 1.316  -4.147 H42 A1AOH 90  
A1AOH H41 H35 H 0 1 N N N N N N 21.157 12.443 -6.266 -3.815 0.995  -2.965 H41 A1AOH 91  
A1AOH H40 H36 H 0 1 N N N N N N 19.881 12.209 -5.023 -4.118 -0.157 -4.288 H40 A1AOH 92  
A1AOH H43 H37 H 0 1 N N N N N N 24.449 10.550 -4.499 -8.485 3.115  -1.758 H43 A1AOH 93  
A1AOH H44 H38 H 0 1 N N N N N N 24.774 10.557 -2.087 -7.905 3.207  0.632  H44 A1AOH 94  
A1AOH H45 H39 H 0 1 N N N N N N 23.410 12.075 -0.702 -6.180 1.662  1.528  H45 A1AOH 95  
A1AOH H46 H40 H 0 1 N N N N N N 20.943 11.428 -0.489 -1.878 1.061  -0.883 H46 A1AOH 96  
A1AOH H47 H41 H 0 1 N N N N N N 20.008 12.104 0.888  -3.456 1.873  -1.001 H47 A1AOH 97  
A1AOH H50 H42 H 0 1 N N N N N N 17.631 9.886  -0.634 -0.955 0.799  1.604  H50 A1AOH 98  
A1AOH H48 H43 H 0 1 N N N N N N 19.393 9.610  -0.423 -1.601 1.908  2.837  H48 A1AOH 99  
A1AOH H49 H44 H 0 1 N N N N N N 18.449 10.420 0.874  -2.589 0.543  2.262  H49 A1AOH 100 
A1AOH H7  H45 H 0 1 N N N N N N 15.814 10.805 4.835  4.949  3.930  0.351  H7  A1AOH 101 
A1AOH H8  H46 H 0 1 N N N N N N 14.657 9.699  4.020  5.220  5.013  1.733  H8  A1AOH 102 
A1AOH H52 H47 H 0 1 N N N N N N 17.998 11.123 -2.766 -4.431 2.116  1.679  H52 A1AOH 103 
A1AOH H53 H48 H 0 1 N N N N N N 19.239 12.419 -2.839 -3.449 3.485  2.253  H53 A1AOH 104 
A1AOH H51 H49 H 0 1 N N N N N N 19.737 10.713 -2.581 -4.118 3.499  0.603  H51 A1AOH 105 
A1AOH H54 H50 H 0 1 N N N N N N 17.925 13.624 -0.841 -1.334 3.286  -0.615 H54 A1AOH 106 
A1AOH H55 H51 H 0 1 N N N N N N 16.798 12.274 -1.209 -1.718 4.211  0.855  H55 A1AOH 107 
A1AOH H9  H52 H 0 1 N N N N N N 14.613 15.619 4.039  2.226  -0.178 1.552  H9  A1AOH 108 
A1AOH H11 H53 H 0 1 N N N N N N 13.256 18.022 7.435  4.338  0.217  -2.555 H11 A1AOH 109 
A1AOH H4  H54 H 0 1 N N N N N N 14.925 14.396 3.080  1.949  1.574  1.286  H4  A1AOH 110 
A1AOH H10 H55 H 0 1 N N N N N N 14.395 16.369 6.952  2.670  -0.399 -0.714 H10 A1AOH 111 
# 
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 
A1AOH C1  C2  SING N N 1   
A1AOH C2  N1  SING N N 2   
A1AOH N1  N2  SING N N 3   
A1AOH N2  C3  SING N N 4   
A1AOH C3  C4  SING N N 5   
A1AOH N2  C5  SING N N 6   
A1AOH C5  O1  DOUB N N 7   
A1AOH C5  C6  SING N N 8   
A1AOH C6  N3  SING N N 9   
A1AOH N3  C7  SING N N 10  
A1AOH C7  C8  SING N N 11  
A1AOH C8  N4  SING N N 12  
A1AOH N4  C9  SING N N 13  
A1AOH C9  O2  DOUB N N 14  
A1AOH C9  C10 SING N N 15  
A1AOH N4  C11 SING N N 16  
A1AOH C8  C12 SING N N 17  
A1AOH C12 C13 SING N N 18  
A1AOH C12 C14 SING N N 19  
A1AOH C7  O3  DOUB N N 20  
A1AOH C6  C15 SING N N 21  
A1AOH C15 C16 SING N N 22  
A1AOH C16 N5  DOUB Y N 23  
A1AOH N5  C17 SING Y N 24  
A1AOH C17 C18 DOUB Y N 25  
A1AOH C18 S1  SING Y N 26  
A1AOH C17 C19 SING N N 27  
A1AOH C19 C20 DOUB Y N 28  
A1AOH C20 C21 SING Y N 29  
A1AOH C21 C22 DOUB Y N 30  
A1AOH C22 C23 SING Y N 31  
A1AOH C23 C24 DOUB Y N 32  
A1AOH C22 N6  SING Y N 33  
A1AOH N6  C25 SING N N 34  
A1AOH C25 C26 SING N N 35  
A1AOH N6  C27 SING Y N 36  
A1AOH C27 C28 SING N N 37  
A1AOH C28 C29 DOUB Y N 38  
A1AOH C29 C30 SING N N 39  
A1AOH C30 O4  SING N N 40  
A1AOH O4  C31 SING N N 41  
A1AOH C30 C32 SING N N 42  
A1AOH C29 N7  SING Y N 43  
A1AOH N7  C33 DOUB Y N 44  
A1AOH C33 C34 SING Y N 45  
A1AOH C34 C35 DOUB Y N 46  
A1AOH C27 C36 DOUB Y N 47  
A1AOH C36 C37 SING N N 48  
A1AOH C37 C38 SING N N 49  
A1AOH C38 C39 SING N N 50  
A1AOH C38 C40 SING N N 51  
A1AOH C38 C41 SING N N 52  
A1AOH C41 O5  SING N N 53  
A1AOH O5  C42 SING N N 54  
A1AOH C42 O6  DOUB N N 55  
A1AOH C1  C4  SING N N 56  
A1AOH C16 S1  SING Y N 57  
A1AOH C19 C24 SING Y N 58  
A1AOH C28 C35 SING Y N 59  
A1AOH C2  C42 SING N N 60  
A1AOH C21 C36 SING Y N 61  
A1AOH C1  H2  SING N N 62  
A1AOH C1  H1  SING N N 63  
A1AOH C10 H12 SING N N 64  
A1AOH C10 H13 SING N N 65  
A1AOH C10 H14 SING N N 66  
A1AOH C11 H15 SING N N 67  
A1AOH C11 H16 SING N N 68  
A1AOH C11 H17 SING N N 69  
A1AOH C12 H18 SING N N 70  
A1AOH C13 H20 SING N N 71  
A1AOH C13 H19 SING N N 72  
A1AOH C13 H21 SING N N 73  
A1AOH C14 H24 SING N N 74  
A1AOH C14 H22 SING N N 75  
A1AOH C14 H23 SING N N 76  
A1AOH C15 H25 SING N N 77  
A1AOH C15 H26 SING N N 78  
A1AOH C18 H27 SING N N 79  
A1AOH C2  H3  SING N N 80  
A1AOH C20 H28 SING N N 81  
A1AOH C23 H29 SING N N 82  
A1AOH C24 H30 SING N N 83  
A1AOH C25 H32 SING N N 84  
A1AOH C25 H31 SING N N 85  
A1AOH C26 H34 SING N N 86  
A1AOH C26 H35 SING N N 87  
A1AOH C26 H33 SING N N 88  
A1AOH C3  H5  SING N N 89  
A1AOH C3  H6  SING N N 90  
A1AOH C30 H36 SING N N 91  
A1AOH C31 H39 SING N N 92  
A1AOH C31 H38 SING N N 93  
A1AOH C31 H37 SING N N 94  
A1AOH C32 H42 SING N N 95  
A1AOH C32 H41 SING N N 96  
A1AOH C32 H40 SING N N 97  
A1AOH C33 H43 SING N N 98  
A1AOH C34 H44 SING N N 99  
A1AOH C35 H45 SING N N 100 
A1AOH C37 H46 SING N N 101 
A1AOH C37 H47 SING N N 102 
A1AOH C39 H50 SING N N 103 
A1AOH C39 H48 SING N N 104 
A1AOH C39 H49 SING N N 105 
A1AOH C4  H7  SING N N 106 
A1AOH C4  H8  SING N N 107 
A1AOH C40 H52 SING N N 108 
A1AOH C40 H53 SING N N 109 
A1AOH C40 H51 SING N N 110 
A1AOH C41 H54 SING N N 111 
A1AOH C41 H55 SING N N 112 
A1AOH C6  H9  SING N N 113 
A1AOH C8  H11 SING N N 114 
A1AOH N1  H4  SING N N 115 
A1AOH N3  H10 SING N N 116 
# 
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 
A1AOH SMILES           ACDLabs              12.01 "CC(=O)N(C)C(C(C)C)C(=O)NC1Cc2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2"                                                                                                                                                                                                       
A1AOH InChI            InChI                1.06  "InChI=1S/C42H55N7O6S/c1-10-48-34-16-15-27-19-29(34)30(38(48)28-13-11-17-43-36(28)25(4)54-9)21-42(6,7)23-55-41(53)31-14-12-18-49(46-31)40(52)32(20-35-44-33(27)22-56-35)45-39(51)37(24(2)3)47(8)26(5)50/h11,13,15-17,19,22,24-25,31-32,37,46H,10,12,14,18,20-21,23H2,1-9H3,(H,45,51)/t25-,31+,32-,37?/m0/s1" 
A1AOH InChIKey         InChI                1.06  VYOHGUPLOVGJNF-GVIHERBISA-N                                                                                                                                                                                                                                                                                  
A1AOH 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](C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC"                                                                                                                                                                                     
A1AOH SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c6cccnc6[CH](C)OC"                                                                                                                                                                                           
A1AOH 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](C(C)C)N(C)C(=O)C)(C)C"                                                                                                                                                                                       
A1AOH SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C(C)C)N(C)C(=O)C)(C)C"                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1AOH 
_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        "(2R)-N-[(1P,7S,9S,13R,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]-3-methyl-2-(N-methylacetamido)butanamide (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 
A1AOH "Create component" 2024-04-19 RCSB 
A1AOH "Initial release"  2024-06-12 RCSB 
# 
