data_A1AOV
# 
_chem_comp.id                                    A1AOV 
_chem_comp.name                                  "(3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C56 H76 N8 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                        973.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOV 
_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        9BFV 
_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 
A1AOV C1  C1  C 0 1 N N N N N N -33.660 16.409 5.491  0.874  -3.734 1.872  C1  A1AOV 1   
A1AOV C10 C2  C 0 1 N N N N N N -33.621 22.424 6.748  3.291  -0.039 -1.589 C10 A1AOV 2   
A1AOV C11 C3  C 0 1 N N S N N N -33.160 23.768 6.248  4.749  0.242  -1.848 C11 A1AOV 3   
A1AOV C12 C4  C 0 1 N N N N N N -33.703 24.870 7.139  5.013  1.769  -1.939 C12 A1AOV 4   
A1AOV C13 C5  C 0 1 N N N N N N -32.630 25.186 8.166  6.493  1.889  -1.518 C13 A1AOV 5   
A1AOV C14 C6  C 0 1 N N N N N N -30.280 24.466 8.215  8.027  0.407  -0.199 C14 A1AOV 6   
A1AOV C15 C7  C 0 1 N N N N N N -30.102 24.952 9.593  9.177  1.282  -0.475 C15 A1AOV 7   
A1AOV C16 C8  C 0 1 N N N N N N -29.330 25.957 10.034 10.387 0.948  -0.035 C16 A1AOV 8   
A1AOV C17 C9  C 0 1 N N N N N N -29.301 26.238 11.509 11.540 1.903  -0.204 C17 A1AOV 9   
A1AOV C18 C10 C 0 1 N N N N N N -30.146 25.230 12.269 12.223 2.123  1.148  C18 A1AOV 10  
A1AOV C19 C11 C 0 1 N N N N N N -27.308 24.813 11.654 10.191 3.855  0.279  C19 A1AOV 11  
A1AOV C2  C12 C 0 1 N N S N N N -33.282 17.834 5.189  -0.298 -3.599 0.933  C2  A1AOV 12  
A1AOV C20 C13 C 0 1 N N N N N N -27.849 26.300 13.411 12.152 4.057  -1.126 C20 A1AOV 13  
A1AOV C21 C14 C 0 1 N N N N N N -29.801 27.661 11.743 12.548 1.316  -1.194 C21 A1AOV 14  
A1AOV C22 C15 C 0 1 N N N N N N -31.652 23.911 6.318  5.616  -0.151 -0.627 C22 A1AOV 15  
A1AOV C23 C16 C 0 1 N N S N N N -32.070 15.109 2.849  0.735  -0.635 3.574  C23 A1AOV 16  
A1AOV C24 C17 C 0 1 N N N N N N -31.739 15.456 1.436  -0.083 0.613  3.368  C24 A1AOV 17  
A1AOV C25 C18 C 0 1 N N N N N N -30.323 14.972 -0.493 -1.990 1.757  2.490  C25 A1AOV 18  
A1AOV C26 C19 C 0 1 N N N N N N -29.101 14.134 -0.798 -3.439 1.387  2.165  C26 A1AOV 19  
A1AOV C27 C20 C 0 1 N N N N N N -29.311 12.740 -0.220 -3.664 -0.097 2.460  C27 A1AOV 20  
A1AOV C28 C21 C 0 1 N N N N N N -28.908 14.028 -2.299 -4.385 2.228  3.025  C28 A1AOV 21  
A1AOV C29 C22 C 0 1 N N N N N N -27.882 14.720 -0.102 -3.715 1.661  0.687  C29 A1AOV 22  
A1AOV C3  C23 C 0 1 N N N N N N -31.766 17.996 5.274  -0.508 -4.907 0.170  C3  A1AOV 23  
A1AOV C30 C24 C 0 1 Y N N N N N -27.389 16.103 -0.490 -5.019 1.022  0.282  C30 A1AOV 24  
A1AOV C31 C25 C 0 1 Y N N N N N -26.329 16.413 -1.485 -6.229 1.630  0.224  C31 A1AOV 25  
A1AOV C32 C26 C 0 1 Y N N N N N -25.587 15.407 -2.299 -6.490 3.044  0.572  C32 A1AOV 26  
A1AOV C33 C27 C 0 1 Y N N N N N -25.739 15.262 -3.673 -6.342 4.049  -0.384 C33 A1AOV 27  
A1AOV C34 C28 C 0 1 N N S N N N -26.647 16.107 -4.486 -5.912 3.691  -1.784 C34 A1AOV 28  
A1AOV C35 C29 C 0 1 N N N N N N -26.485 18.150 -5.643 -6.939 3.613  -3.948 C35 A1AOV 29  
A1AOV C36 C30 C 0 1 N N N N N N -27.525 15.260 -5.391 -4.472 4.155  -2.010 C36 A1AOV 30  
A1AOV C37 C31 C 0 1 Y N N N N N -24.185 13.510 -3.694 -6.952 5.669  1.137  C37 A1AOV 31  
A1AOV C38 C32 C 0 1 Y N N N N N -24.005 13.617 -2.329 -7.127 4.732  2.139  C38 A1AOV 32  
A1AOV C39 C33 C 0 1 Y N N N N N -24.710 14.572 -1.630 -6.896 3.395  1.865  C39 A1AOV 33  
A1AOV C4  C34 C 0 1 N N N N N N -34.826 19.623 5.697  1.089  -2.529 -0.761 C4  A1AOV 34  
A1AOV C40 C35 C 0 1 N N N N N N -25.207 18.478 -2.293 -8.601 1.029  -0.377 C40 A1AOV 35  
A1AOV C41 C36 C 0 1 N N N N N N -23.964 18.529 -1.420 -8.852 1.530  -1.801 C41 A1AOV 36  
A1AOV C42 C37 C 0 1 Y N N N N N -26.994 18.315 -0.615 -6.586 -0.486 -0.458 C42 A1AOV 37  
A1AOV C43 C38 C 0 1 Y N N N N N -27.178 19.647 -0.292 -7.075 -1.702 -0.926 C43 A1AOV 38  
A1AOV C44 C39 C 0 1 Y N N N N N -28.113 20.011 0.661  -6.246 -2.780 -1.041 C44 A1AOV 39  
A1AOV C45 C40 C 0 1 Y N N N N N -27.752 17.341 0.024  -5.221 -0.368 -0.124 C45 A1AOV 40  
A1AOV C46 C41 C 0 1 Y N N N N N -28.693 17.696 0.984  -4.383 -1.481 -0.221 C46 A1AOV 41  
A1AOV C47 C42 C 0 1 Y N N N N N -28.871 19.040 1.305  -4.898 -2.685 -0.678 C47 A1AOV 42  
A1AOV C48 C43 C 0 1 Y N N N N N -29.869 19.473 2.326  -4.023 -3.878 -0.779 C48 A1AOV 43  
A1AOV C49 C44 C 0 1 Y N N N N N -30.332 20.779 2.328  -4.504 -5.050 -1.359 C49 A1AOV 44  
A1AOV C5  C45 C 0 1 N N S N N N -35.226 20.667 6.697  1.322  -1.459 -1.796 C5  A1AOV 45  
A1AOV C50 C46 C 0 1 Y N N N N N -31.258 21.203 3.270  -3.684 -6.156 -1.448 C50 A1AOV 46  
A1AOV C51 C47 C 0 1 Y N N N N N -31.727 20.307 4.224  -2.392 -6.111 -0.955 C51 A1AOV 47  
A1AOV C52 C48 C 0 1 Y N N N N N -31.271 18.988 4.235  -1.914 -4.951 -0.370 C52 A1AOV 48  
A1AOV C53 C49 C 0 1 Y N N N N N -30.341 18.580 3.286  -2.721 -3.837 -0.283 C53 A1AOV 49  
A1AOV C54 C50 C 0 1 N N N N N N -32.377 13.620 2.894  2.177  -0.272 3.916  C54 A1AOV 50  
A1AOV C55 C51 C 0 1 N N N N N N -32.832 13.250 4.291  3.142  -1.391 3.543  C55 A1AOV 51  
A1AOV C56 C52 C 0 1 N N N N N N -34.005 14.133 4.697  2.426  -2.742 3.491  C56 A1AOV 52  
A1AOV C6  C53 C 0 1 N N N N N N -36.751 20.677 6.908  0.738  -1.910 -3.136 C6  A1AOV 53  
A1AOV C7  C54 C 0 1 N N N N N N -37.215 19.310 7.418  -0.776 -2.083 -3.001 C7  A1AOV 54  
A1AOV C8  C55 C 0 1 N N N N N N -37.173 21.732 7.930  1.037  -0.855 -4.203 C8  A1AOV 55  
A1AOV C9  C56 C 0 1 N N N N N N -35.450 22.671 5.145  3.623  -2.284 -2.476 C9  A1AOV 56  
A1AOV N1  N1  N 0 1 N N N N N N -33.906 18.770 6.100  -0.036 -2.517 -0.020 N1  A1AOV 57  
A1AOV N2  N2  N 0 1 N N N N N N -34.743 21.969 6.214  2.760  -1.226 -1.943 N2  A1AOV 58  
A1AOV N3  N3  N 0 1 N N N N N N -31.460 24.528 7.620  6.822  0.690  -0.733 N3  A1AOV 59  
A1AOV N4  N4  N 0 1 N N N N N N -27.896 26.128 11.957 11.042 3.187  -0.715 N4  A1AOV 60  
A1AOV N5  N5  N 0 1 N N R N N N -33.613 15.520 4.514  1.308  -2.652 2.544  N5  A1AOV 61  
A1AOV N6  N6  N 0 1 N N N N N N -33.223 15.905 3.300  0.704  -1.435 2.341  N6  A1AOV 62  
A1AOV N7  N7  N 0 1 Y N N N N N -25.030 14.323 -4.328 -6.575 5.308  -0.075 N7  A1AOV 63  
A1AOV N8  N8  N 0 1 Y N N N N N -26.180 17.738 -1.498 -7.176 0.733  -0.208 N8  A1AOV 64  
A1AOV O1  O1  O 0 1 N N N N N N -34.016 16.104 6.609  1.418  -4.808 2.023  O1  A1AOV 65  
A1AOV O2  O2  O 0 1 N N N N N N -29.321 23.980 7.647  8.163  -0.571 0.510  O2  A1AOV 66  
A1AOV O3  O3  O 0 1 N N N N N N -33.000 21.799 7.575  2.596  0.803  -1.061 O3  A1AOV 67  
A1AOV O4  O4  O 0 1 N N N N N N -35.297 19.596 4.585  1.915  -3.402 -0.595 O4  A1AOV 68  
A1AOV O5  O5  O 0 1 N N N N N N -30.563 14.860 0.899  -1.198 0.549  2.622  O5  A1AOV 69  
A1AOV O6  O6  O 0 1 N N N N N N -25.834 16.934 -5.307 -6.774 4.334  -2.725 O6  A1AOV 70  
A1AOV O7  O7  O 0 1 N N N N N N -32.402 16.192 0.742  0.259  1.659  3.868  O7  A1AOV 71  
A1AOV H16 H1  H 0 1 N N N N N N -33.502 23.922 5.214  5.088  -0.267 -2.750 H16 A1AOV 72  
A1AOV H17 H2  H 0 1 N N N N N N -33.926 25.765 6.539  4.872  2.125  -2.959 H17 A1AOV 73  
A1AOV H18 H3  H 0 1 N N N N N N -34.619 24.530 7.644  4.370  2.313  -1.247 H18 A1AOV 74  
A1AOV H19 H4  H 0 1 N N N N N N -32.471 26.271 8.252  7.127  1.939  -2.403 H19 A1AOV 75  
A1AOV H20 H5  H 0 1 N N N N N N -32.892 24.775 9.152  6.633  2.781  -0.908 H20 A1AOV 76  
A1AOV H21 H6  H 0 1 N N N N N N -30.668 24.430 10.350 9.039  2.195  -1.034 H21 A1AOV 77  
A1AOV H22 H7  H 0 1 N N N N N N -28.744 26.549 9.346  10.543 -0.007 0.444  H22 A1AOV 78  
A1AOV H25 H8  H 0 1 N N N N N N -30.109 25.457 13.345 12.593 1.170  1.527  H25 A1AOV 79  
A1AOV H23 H9  H 0 1 N N N N N N -31.187 25.286 11.918 13.057 2.813  1.026  H23 A1AOV 80  
A1AOV H24 H10 H 0 1 N N N N N N -29.754 24.217 12.094 11.505 2.541  1.854  H24 A1AOV 81  
A1AOV H27 H11 H 0 1 N N N N N N -26.267 24.786 12.007 10.793 4.141  1.141  H27 A1AOV 82  
A1AOV H26 H12 H 0 1 N N N N N N -27.887 24.027 12.161 9.745  4.745  -0.164 H26 A1AOV 83  
A1AOV H28 H13 H 0 1 N N N N N N -27.331 24.643 10.567 9.402  3.173  0.598  H28 A1AOV 84  
A1AOV H1  H14 H 0 1 N N N N N N -33.595 18.067 4.160  -1.196 -3.366 1.505  H1  A1AOV 85  
A1AOV H29 H15 H 0 1 N N N N N N -26.808 26.220 13.757 12.726 3.566  -1.912 H29 A1AOV 86  
A1AOV H31 H16 H 0 1 N N N N N N -28.248 27.290 13.676 11.755 5.000  -1.500 H31 A1AOV 87  
A1AOV H30 H17 H 0 1 N N N N N N -28.456 25.519 13.892 12.799 4.249  -0.270 H30 A1AOV 88  
A1AOV H32 H18 H 0 1 N N N N N N -29.786 27.883 12.820 12.061 1.160  -2.157 H32 A1AOV 89  
A1AOV H34 H19 H 0 1 N N N N N N -29.148 28.371 11.213 13.382 2.007  -1.316 H34 A1AOV 90  
A1AOV H33 H20 H 0 1 N N N N N N -30.829 27.755 11.364 12.917 0.363  -0.815 H33 A1AOV 91  
A1AOV H36 H21 H 0 1 N N N N N N -31.156 22.931 6.265  5.085  0.063  0.301  H36 A1AOV 92  
A1AOV H35 H22 H 0 1 N N N N N N -31.275 24.557 5.511  5.883  -1.207 -0.675 H35 A1AOV 93  
A1AOV H38 H23 H 0 1 N N N N N N -31.201 15.317 3.491  0.302  -1.215 4.390  H38 A1AOV 94  
A1AOV H39 H24 H 0 1 N N N N N N -31.189 14.597 -1.057 -1.584 2.372  1.686  H39 A1AOV 95  
A1AOV H40 H25 H 0 1 N N N N N N -30.138 16.023 -0.761 -1.959 2.316  3.425  H40 A1AOV 96  
A1AOV H41 H26 H 0 1 N N N N N N -28.430 12.117 -0.434 -3.467 -0.292 3.514  H41 A1AOV 97  
A1AOV H42 H27 H 0 1 N N N N N N -29.454 12.812 0.868  -4.697 -0.360 2.229  H42 A1AOV 98  
A1AOV H43 H28 H 0 1 N N N N N N -30.202 12.284 -0.677 -2.991 -0.696 1.848  H43 A1AOV 99  
A1AOV H44 H29 H 0 1 N N N N N N -28.018 13.418 -2.513 -4.314 3.274  2.727  H44 A1AOV 100 
A1AOV H46 H30 H 0 1 N N N N N N -29.793 13.556 -2.750 -5.408 1.879  2.886  H46 A1AOV 101 
A1AOV H45 H31 H 0 1 N N N N N N -28.773 15.034 -2.723 -4.106 2.130  4.074  H45 A1AOV 102 
A1AOV H47 H32 H 0 1 N N N N N N -28.113 14.753 0.973  -3.773 2.737  0.522  H47 A1AOV 103 
A1AOV H48 H33 H 0 1 N N N N N N -27.049 14.023 -0.277 -2.906 1.246  0.084  H48 A1AOV 104 
A1AOV H2  H34 H 0 1 N N N N N N -31.498 18.360 6.277  0.201  -4.964 -0.656 H2  A1AOV 105 
A1AOV H3  H35 H 0 1 N N N N N N -31.289 17.021 5.098  -0.350 -5.750 0.843  H3  A1AOV 106 
A1AOV H49 H36 H 0 1 N N N N N N -27.282 16.716 -3.826 -5.971 2.611  -1.916 H49 A1AOV 107 
A1AOV H52 H37 H 0 1 N N N N N N -25.823 18.758 -6.277 -7.606 4.167  -4.609 H52 A1AOV 108 
A1AOV H51 H38 H 0 1 N N N N N N -27.414 17.930 -6.189 -5.970 3.490  -4.431 H51 A1AOV 109 
A1AOV H50 H39 H 0 1 N N N N N N -26.723 18.705 -4.723 -7.367 2.633  -3.737 H50 A1AOV 110 
A1AOV H55 H40 H 0 1 N N N N N N -28.185 15.914 -5.979 -3.803 3.594  -1.358 H55 A1AOV 111 
A1AOV H53 H41 H 0 1 N N N N N N -26.891 14.672 -6.071 -4.194 3.985  -3.050 H53 A1AOV 112 
A1AOV H54 H42 H 0 1 N N N N N N -28.135 14.580 -4.778 -4.393 5.218  -1.782 H54 A1AOV 113 
A1AOV H56 H43 H 0 1 N N N N N N -23.638 12.764 -4.251 -7.132 6.713  1.348  H56 A1AOV 114 
A1AOV H57 H44 H 0 1 N N N N N N -23.319 12.959 -1.815 -7.440 5.040  3.126  H57 A1AOV 115 
A1AOV H58 H45 H 0 1 N N N N N N -24.578 14.669 -0.562 -7.025 2.643  2.629  H58 A1AOV 116 
A1AOV H60 H46 H 0 1 N N N N N N -24.998 17.955 -3.238 -8.900 1.797  0.336  H60 A1AOV 117 
A1AOV H59 H47 H 0 1 N N N N N N -25.572 19.493 -2.509 -9.184 0.125  -0.203 H59 A1AOV 118 
A1AOV H61 H48 H 0 1 N N N N N N -23.168 19.076 -1.946 -9.912 1.751  -1.927 H61 A1AOV 119 
A1AOV H62 H49 H 0 1 N N N N N N -24.200 19.043 -0.476 -8.269 2.435  -1.976 H62 A1AOV 120 
A1AOV H63 H50 H 0 1 N N N N N N -23.625 17.505 -1.205 -8.553 0.762  -2.514 H63 A1AOV 121 
A1AOV H64 H51 H 0 1 N N N N N N -26.590 20.406 -0.786 -8.116 -1.793 -1.201 H64 A1AOV 122 
A1AOV H65 H52 H 0 1 N N N N N N -28.254 21.053 0.905  -6.634 -3.716 -1.413 H65 A1AOV 123 
A1AOV H66 H53 H 0 1 N N N N N N -29.281 16.936 1.477  -3.342 -1.405 0.057  H66 A1AOV 124 
A1AOV H67 H54 H 0 1 N N N N N N -29.968 21.475 1.587  -5.515 -5.093 -1.737 H67 A1AOV 125 
A1AOV H5  H55 H 0 1 N N N N N N -34.746 20.438 7.660  0.835  -0.536 -1.480 H5  A1AOV 126 
A1AOV H68 H56 H 0 1 N N N N N N -31.612 22.223 3.262  -4.053 -7.062 -1.905 H68 A1AOV 127 
A1AOV H69 H57 H 0 1 N N N N N N -32.447 20.633 4.960  -1.756 -6.981 -1.026 H69 A1AOV 128 
A1AOV H70 H58 H 0 1 N N N N N N -29.981 17.562 3.293  -2.344 -2.931 0.169  H70 A1AOV 129 
A1AOV H71 H59 H 0 1 N N N N N N -33.174 13.386 2.173  2.454  0.632  3.374  H71 A1AOV 130 
A1AOV H72 H60 H 0 1 N N N N N N -31.472 13.049 2.638  2.251  -0.081 4.986  H72 A1AOV 131 
A1AOV H73 H61 H 0 1 N N N N N N -33.145 12.196 4.307  3.575  -1.179 2.565  H73 A1AOV 132 
A1AOV H74 H62 H 0 1 N N N N N N -32.002 13.397 4.997  3.940  -1.437 4.284  H74 A1AOV 133 
A1AOV H75 H63 H 0 1 N N N N N N -34.258 13.954 5.752  3.123  -3.513 3.161  H75 A1AOV 134 
A1AOV H76 H64 H 0 1 N N N N N N -34.878 13.906 4.067  2.048  -2.993 4.482  H76 A1AOV 135 
A1AOV H6  H65 H 0 1 N N N N N N -37.244 20.889 5.947  1.188  -2.859 -3.428 H6  A1AOV 136 
A1AOV H8  H66 H 0 1 N N N N N N -38.305 19.324 7.567  -1.215 -1.160 -2.623 H8  A1AOV 137 
A1AOV H9  H67 H 0 1 N N N N N N -36.956 18.536 6.680  -1.204 -2.317 -3.976 H9  A1AOV 138 
A1AOV H7  H68 H 0 1 N N N N N N -36.718 19.087 8.374  -0.988 -2.897 -2.307 H7  A1AOV 139 
A1AOV H12 H69 H 0 1 N N N N N N -38.266 21.708 8.053  2.115  -0.731 -4.300 H12 A1AOV 140 
A1AOV H10 H70 H 0 1 N N N N N N -36.691 21.520 8.896  0.621  -1.176 -5.158 H10 A1AOV 141 
A1AOV H11 H71 H 0 1 N N N N N N -36.866 22.728 7.577  0.587  0.094  -3.912 H11 A1AOV 142 
A1AOV H14 H72 H 0 1 N N N N N N -34.938 23.620 4.927  3.638  -2.226 -3.564 H14 A1AOV 143 
A1AOV H15 H73 H 0 1 N N N N N N -35.462 22.045 4.241  4.634  -2.157 -2.091 H15 A1AOV 144 
A1AOV H13 H74 H 0 1 N N N N N N -36.483 22.877 5.462  3.237  -3.256 -2.170 H13 A1AOV 145 
A1AOV H4  H75 H 0 1 N N N N N N -33.631 18.769 7.062  -0.674 -1.792 -0.117 H4  A1AOV 146 
A1AOV H37 H77 H 0 1 N N N N N N -33.979 15.781 2.657  1.138  -0.939 1.577  H37 A1AOV 147 
# 
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 
A1AOV O1  C1  DOUB N N 1   
A1AOV C1  C2  SING N N 2   
A1AOV C1  N5  SING N N 3   
A1AOV C2  C3  SING N N 4   
A1AOV C2  N1  SING N N 5   
A1AOV C3  C52 SING N N 6   
A1AOV N1  C4  SING N N 7   
A1AOV C4  C5  SING N N 8   
A1AOV C4  O4  DOUB N N 9   
A1AOV C5  C6  SING N N 10  
A1AOV C5  N2  SING N N 11  
A1AOV C6  C7  SING N N 12  
A1AOV C6  C8  SING N N 13  
A1AOV N2  C9  SING N N 14  
A1AOV N2  C10 SING N N 15  
A1AOV C10 C11 SING N N 16  
A1AOV C10 O3  DOUB N N 17  
A1AOV C11 C12 SING N N 18  
A1AOV C11 C22 SING N N 19  
A1AOV C12 C13 SING N N 20  
A1AOV C13 N3  SING N N 21  
A1AOV N3  C14 SING N N 22  
A1AOV N3  C22 SING N N 23  
A1AOV C14 C15 SING N N 24  
A1AOV C14 O2  DOUB N N 25  
A1AOV C15 C16 DOUB N E 26  
A1AOV C16 C17 SING N N 27  
A1AOV C17 C18 SING N N 28  
A1AOV C17 N4  SING N N 29  
A1AOV C17 C21 SING N N 30  
A1AOV N4  C19 SING N N 31  
A1AOV N4  C20 SING N N 32  
A1AOV N5  N6  SING N N 33  
A1AOV N5  C56 SING N N 34  
A1AOV N6  C23 SING N N 35  
A1AOV C23 C24 SING N N 36  
A1AOV C23 C54 SING N N 37  
A1AOV C24 O5  SING N N 38  
A1AOV C24 O7  DOUB N N 39  
A1AOV O5  C25 SING N N 40  
A1AOV C25 C26 SING N N 41  
A1AOV C26 C27 SING N N 42  
A1AOV C26 C28 SING N N 43  
A1AOV C26 C29 SING N N 44  
A1AOV C29 C30 SING N N 45  
A1AOV C30 C31 DOUB Y N 46  
A1AOV C30 C45 SING Y N 47  
A1AOV C31 C32 SING N N 48  
A1AOV C31 N8  SING Y N 49  
A1AOV C32 C33 DOUB Y N 50  
A1AOV C32 C39 SING Y N 51  
A1AOV C33 C34 SING N N 52  
A1AOV C33 N7  SING Y N 53  
A1AOV C34 O6  SING N N 54  
A1AOV C34 C36 SING N N 55  
A1AOV O6  C35 SING N N 56  
A1AOV N7  C37 DOUB Y N 57  
A1AOV C37 C38 SING Y N 58  
A1AOV C38 C39 DOUB Y N 59  
A1AOV N8  C40 SING N N 60  
A1AOV N8  C42 SING Y N 61  
A1AOV C40 C41 SING N N 62  
A1AOV C42 C43 DOUB Y N 63  
A1AOV C42 C45 SING Y N 64  
A1AOV C43 C44 SING Y N 65  
A1AOV C44 C47 DOUB Y N 66  
A1AOV C45 C46 DOUB Y N 67  
A1AOV C46 C47 SING Y N 68  
A1AOV C47 C48 SING N N 69  
A1AOV C48 C49 DOUB Y N 70  
A1AOV C48 C53 SING Y N 71  
A1AOV C49 C50 SING Y N 72  
A1AOV C50 C51 DOUB Y N 73  
A1AOV C51 C52 SING Y N 74  
A1AOV C52 C53 DOUB Y N 75  
A1AOV C54 C55 SING N N 76  
A1AOV C55 C56 SING N N 77  
A1AOV C11 H16 SING N N 78  
A1AOV C12 H17 SING N N 79  
A1AOV C12 H18 SING N N 80  
A1AOV C13 H19 SING N N 81  
A1AOV C13 H20 SING N N 82  
A1AOV C15 H21 SING N N 83  
A1AOV C16 H22 SING N N 84  
A1AOV C18 H25 SING N N 85  
A1AOV C18 H23 SING N N 86  
A1AOV C18 H24 SING N N 87  
A1AOV C19 H27 SING N N 88  
A1AOV C19 H26 SING N N 89  
A1AOV C19 H28 SING N N 90  
A1AOV C2  H1  SING N N 91  
A1AOV C20 H29 SING N N 92  
A1AOV C20 H31 SING N N 93  
A1AOV C20 H30 SING N N 94  
A1AOV C21 H32 SING N N 95  
A1AOV C21 H34 SING N N 96  
A1AOV C21 H33 SING N N 97  
A1AOV C22 H36 SING N N 98  
A1AOV C22 H35 SING N N 99  
A1AOV C23 H38 SING N N 100 
A1AOV C25 H39 SING N N 101 
A1AOV C25 H40 SING N N 102 
A1AOV C27 H41 SING N N 103 
A1AOV C27 H42 SING N N 104 
A1AOV C27 H43 SING N N 105 
A1AOV C28 H44 SING N N 106 
A1AOV C28 H46 SING N N 107 
A1AOV C28 H45 SING N N 108 
A1AOV C29 H47 SING N N 109 
A1AOV C29 H48 SING N N 110 
A1AOV C3  H2  SING N N 111 
A1AOV C3  H3  SING N N 112 
A1AOV C34 H49 SING N N 113 
A1AOV C35 H52 SING N N 114 
A1AOV C35 H51 SING N N 115 
A1AOV C35 H50 SING N N 116 
A1AOV C36 H55 SING N N 117 
A1AOV C36 H53 SING N N 118 
A1AOV C36 H54 SING N N 119 
A1AOV C37 H56 SING N N 120 
A1AOV C38 H57 SING N N 121 
A1AOV C39 H58 SING N N 122 
A1AOV C40 H60 SING N N 123 
A1AOV C40 H59 SING N N 124 
A1AOV C41 H61 SING N N 125 
A1AOV C41 H62 SING N N 126 
A1AOV C41 H63 SING N N 127 
A1AOV C43 H64 SING N N 128 
A1AOV C44 H65 SING N N 129 
A1AOV C46 H66 SING N N 130 
A1AOV C49 H67 SING N N 131 
A1AOV C5  H5  SING N N 132 
A1AOV C50 H68 SING N N 133 
A1AOV C51 H69 SING N N 134 
A1AOV C53 H70 SING N N 135 
A1AOV C54 H71 SING N N 136 
A1AOV C54 H72 SING N N 137 
A1AOV C55 H73 SING N N 138 
A1AOV C55 H74 SING N N 139 
A1AOV C56 H75 SING N N 140 
A1AOV C56 H76 SING N N 141 
A1AOV C6  H6  SING N N 142 
A1AOV C7  H8  SING N N 143 
A1AOV C7  H9  SING N N 144 
A1AOV C7  H7  SING N N 145 
A1AOV C8  H12 SING N N 146 
A1AOV C8  H10 SING N N 147 
A1AOV C8  H11 SING N N 148 
A1AOV C9  H14 SING N N 149 
A1AOV C9  H15 SING N N 150 
A1AOV C9  H13 SING N N 151 
A1AOV N1  H4  SING N N 152 
A1AOV N6  H37 SING N N 153 
# 
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 
A1AOV SMILES           ACDLabs              12.01 "CN(C)C(C)(C)/C=C/C(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC"                                                                                                                                                                                                                                                         
A1AOV InChI            InChI                1.06  "InChI=1S/C56H76N8O7/c1-13-63-46-22-21-39-31-42(46)43(50(63)41-19-15-26-57-48(41)36(4)70-12)32-55(5,6)34-71-54(69)44-20-16-27-64(59-44)53(68)45(30-37-17-14-18-38(39)29-37)58-51(66)49(35(2)3)61(11)52(67)40-24-28-62(33-40)47(65)23-25-56(7,8)60(9)10/h14-15,17-19,21-23,25-26,29,31,35-36,40,44-45,49,59H,13,16,20,24,27-28,30,32-34H2,1-12H3,(H,58,66)/b25-23-/t36-,40+,44+,45+,49+/m1/s1" 
A1AOV InChIKey         InChI                1.06  GFUZALMMZKAFJA-ZTMQNTRCSA-N                                                                                                                                                                                                                                                                                                                                                                   
A1AOV SMILES_CANONICAL CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)\C=C\C(C)(C)N(C)C)c1c7cccnc7[C@H](C)OC"                                                                                                                                                                                                                                  
A1AOV SMILES           CACTVS               3.385 "CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5)NC(=O)[CH](C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)C=CC(C)(C)N(C)C)c1c7cccnc7[CH](C)OC"                                                                                                                                                                                                                                            
A1AOV 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](Cc6cccc3c6)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]7CCN(C7)C(=O)/C=C/C(C)(C)N(C)C)(C)C"                                                                                                                                                                                                                                     
A1AOV SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O)C(C(C)C)N(C)C(=O)C7CCN(C7)C(=O)C=CC(C)(C)N(C)C)(C)C"                                                                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1AOV 
_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        "(3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-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 
A1AOV "Create component" 2024-04-19 RCSB 
A1AOV "Modify PCM"       2024-09-27 PDBE 
A1AOV "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AOV 
_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               C16 
_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      ? 
# 
