data_A1ISD
# 
_chem_comp.id                                    A1ISD 
_chem_comp.name                                  "(1S,2R,3S,5S,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16-tetraen-6-yl 4-(2-{4-[4-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}amino)-4-oxobutyl]-1H-1,2,3-triazol-1-yl}ethyl)benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C56 H65 Cl N8 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-23 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        1093.614 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISD 
_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        9H32 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ISD O7  O1  O  0 1 N N N N N N 29.106 -22.447 -41.883 7.625   -3.303 -3.670 O7  A1ISD 1   
A1ISD O5  O2  O  0 1 N N N N N N 33.917 -18.288 -44.638 4.543   -7.549 0.932  O5  A1ISD 2   
A1ISD O6  O3  O  0 1 N N N N N N 32.400 -19.601 -43.836 5.584   -6.103 -0.351 O6  A1ISD 3   
A1ISD O4  O4  O  0 1 N N N N N N 29.991 -18.754 -46.748 3.543   -3.292 0.789  O4  A1ISD 4   
A1ISD C4  C1  C  0 1 N N N N N N 27.971 -29.425 -44.366 8.176   6.956  2.334  C4  A1ISD 5   
A1ISD C3  C2  C  0 1 Y N N N N N 25.489 -27.135 -44.402 8.781   4.149  0.058  C3  A1ISD 6   
A1ISD O3  O5  O  0 1 N N N N N N 31.680 -19.898 -48.679 3.574   -3.216 3.434  O3  A1ISD 7   
A1ISD C2  C3  C  0 1 Y N N N N N 26.335 -27.925 -45.199 8.373   4.905  1.147  C2  A1ISD 8   
A1ISD O2  O6  O  0 1 N N N N N N 24.116 -23.476 -42.223 7.912   0.235  -0.231 O2  A1ISD 9   
A1ISD C1  C4  C  0 1 Y N N N N N 26.879 -27.410 -46.374 7.709   4.296  2.203  C1  A1ISD 10  
A1ISD O1  O7  O  0 1 N N N N N N 26.638 -29.248 -44.806 8.624   6.241  1.181  O1  A1ISD 11  
A1ISD C10 C5  C  0 1 N N N N N N 27.194 -25.534 -48.075 6.736   2.277  3.318  C10 A1ISD 12  
A1ISD C11 C6  C  0 1 N N N N N N 28.519 -24.813 -47.684 5.897   1.138  2.799  C11 A1ISD 13  
A1ISD C12 C7  C  0 1 N N N N N N 29.626 -25.634 -46.985 5.360   1.181  1.391  C12 A1ISD 14  
A1ISD C13 C8  C  0 1 N N N N N N 28.671 -23.493 -47.944 5.636   0.111  3.569  C13 A1ISD 15  
A1ISD C14 C9  C  0 1 N N N N N N 29.976 -22.744 -47.560 4.793   -1.025 3.052  C14 A1ISD 16  
A1ISD C15 C10 C  0 1 N N N N N N 30.011 -21.435 -47.873 5.680   -2.239 2.764  C15 A1ISD 17  
A1ISD C16 C11 C  0 1 N N R N N N 31.267 -20.616 -47.529 4.832   -3.510 2.822  C16 A1ISD 18  
A1ISD C17 C12 C  0 1 N N N N N N 32.988 -20.234 -49.124 3.566   -3.379 4.853  C17 A1ISD 19  
A1ISD C18 C13 C  0 1 N N S N N N 31.011 -19.660 -46.382 4.598   -4.035 1.402  C18 A1ISD 20  
A1ISD C19 C14 C  0 1 N N N N N N 32.866 -18.918 -44.895 4.783   -6.383 0.687  C19 A1ISD 21  
A1ISD C20 C15 C  0 1 N N N N N N 30.542 -20.485 -45.169 5.879   -3.869 0.582  C20 A1ISD 22  
A1ISD C21 C16 C  0 1 N N S N N N 31.008 -19.888 -43.784 5.764   -4.706 -0.695 C21 A1ISD 23  
A1ISD C22 C17 C  0 1 N N R N N N 30.737 -20.884 -42.663 7.026   -4.547 -1.540 C22 A1ISD 24  
A1ISD C23 C18 C  0 1 N N N N N N 31.078 -20.246 -41.315 7.238   -5.806 -2.385 C23 A1ISD 25  
A1ISD C24 C19 C  0 1 N N S N N N 29.241 -21.277 -42.688 6.867   -3.333 -2.462 C24 A1ISD 26  
A1ISD C25 C20 C  0 1 N N R N N N 28.335 -22.412 -43.089 8.081   -2.419 -2.641 C25 A1ISD 27  
A1ISD C26 C21 C  0 1 N N N N N N 29.042 -23.304 -44.144 9.370   -2.790 -1.906 C26 A1ISD 28  
A1ISD C27 C22 C  0 1 N N S N N N 26.814 -22.658 -43.093 7.823   -0.924 -2.819 C27 A1ISD 29  
A1ISD C28 C23 C  0 1 N N N N N N 26.389 -24.045 -42.598 9.021   -0.135 -2.284 C28 A1ISD 30  
A1ISD C29 C24 C  0 1 N N N N N N 26.418 -21.139 -44.850 5.861   0.422  -2.621 C29 A1ISD 31  
A1ISD C30 C25 C  0 1 Y N N N N N 26.168 -20.787 -46.338 4.570   0.774  -1.995 C30 A1ISD 32  
A1ISD C31 C26 C  0 1 Y N N N N N 25.225 -21.488 -47.082 3.816   1.837  -2.493 C31 A1ISD 33  
A1ISD C32 C27 C  0 1 Y N N N N N 25.012 -21.154 -48.416 2.611   2.160  -1.904 C32 A1ISD 34  
A1ISD C33 C28 C  0 1 Y N N N N N 26.892 -19.752 -46.916 4.097   0.040  -0.905 C33 A1ISD 35  
A1ISD C34 C29 C  0 1 Y N N N N N 26.679 -19.418 -48.246 2.891   0.374  -0.325 C34 A1ISD 36  
A1ISD C35 C30 C  0 1 Y N N N N N 25.744 -20.124 -48.996 2.150   1.433  -0.821 C35 A1ISD 37  
A1ISD C36 C31 C  0 1 N N N N N N 25.508 -19.735 -50.481 0.834   1.792  -0.181 C36 A1ISD 38  
A1ISD C37 C32 C  0 1 N N N N N N 24.511 -18.548 -50.488 -0.293  1.011  -0.861 C37 A1ISD 39  
A1ISD C38 C33 C  0 1 Y N N N N N 24.007 -18.403 -52.976 -2.668  1.823  -0.885 C38 A1ISD 40  
A1ISD C39 C34 C  0 1 Y N N N N N 24.220 -17.442 -53.954 -3.616  2.006  0.063  C39 A1ISD 41  
A1ISD C40 C35 C  0 1 N N N N N N 23.826 -17.545 -55.448 -5.020  2.510  -0.151 C40 A1ISD 42  
A1ISD C41 C36 C  0 1 N N N N N N 22.405 -16.955 -55.633 -6.017  1.505  0.429  C41 A1ISD 43  
A1ISD C42 C37 C  0 1 N N N N N N 22.114 -16.807 -57.148 -7.442  2.017  0.211  C42 A1ISD 44  
A1ISD C43 C38 C  0 1 N N N N N N 20.729 -16.153 -57.360 -8.424  1.026  0.782  C43 A1ISD 45  
A1ISD C44 C39 C  0 1 Y N N N N N 19.126 -14.863 -58.887 -10.655 0.406  1.331  C44 A1ISD 46  
A1ISD C45 C40 C  0 1 Y N N N N N 18.690 -13.885 -58.024 -10.299 -0.245 2.508  C45 A1ISD 47  
A1ISD C46 C41 C  0 1 Y N N N N N 17.461 -13.315 -58.284 -11.195 -1.098 3.126  C46 A1ISD 48  
A1ISD C47 C42 C  0 1 Y N N N N N 18.398 -15.291 -59.991 -11.908 0.204  0.786  C47 A1ISD 49  
A1ISD C48 C43 C  0 1 Y N N N N N 17.111 -14.665 -60.226 -12.816 -0.655 1.407  C48 A1ISD 50  
A1ISD C49 C44 C  0 1 Y N N N N N 16.633 -13.661 -59.360 -12.446 -1.309 2.584  C49 A1ISD 51  
A1ISD C5  C45 C  0 1 Y N N N N N 26.580 -26.107 -46.765 7.455   2.939  2.170  C5  A1ISD 52  
A1ISD C50 C46 C  0 1 N N N N N N 16.540 -15.302 -61.460 -14.057 -0.674 0.608  C50 A1ISD 53  
A1ISD C51 C47 C  0 1 N N N N N N 18.693 -16.366 -61.086 -12.600 0.742  -0.442 C51 A1ISD 54  
A1ISD C52 C48 C  0 1 N N S N N N 17.328 -17.001 -63.260 -14.964 0.364  -1.477 C52 A1ISD 55  
A1ISD C53 C49 C  0 1 N N N N N N 18.677 -17.472 -63.830 -15.327 -0.965 -2.150 C53 A1ISD 56  
A1ISD C54 C50 C  0 1 N N N N N N 18.430 -18.220 -65.163 -16.481 -0.717 -3.127 C54 A1ISD 57  
A1ISD C55 C51 C  0 1 N N N N N N 16.461 -18.222 -62.964 -16.194 0.940  -0.826 C55 A1ISD 58  
A1ISD C56 C52 C  0 1 N N N N N N 17.493 -19.415 -64.928 -17.628 -0.082 -2.386 C56 A1ISD 59  
A1ISD C6  C53 C  0 1 Y N N N N N 25.742 -25.306 -45.982 7.855   2.183  1.085  C6  A1ISD 60  
A1ISD C7  C54 C  0 1 Y N N N N N 25.198 -25.826 -44.805 8.522   2.786  0.026  C7  A1ISD 61  
A1ISD C8  C55 C  0 1 N N N N N N 24.858 -24.134 -42.877 8.581   0.716  -1.121 C8  A1ISD 62  
A1ISD C9  C56 C  0 1 N N N N N N 22.848 -25.028 -44.190 9.735   2.620  -2.148 C9  A1ISD 63  
A1ISD N1  N1  N  0 1 N N N N N N 24.305 -24.992 -43.961 8.937   2.021  -1.075 N1  A1ISD 64  
A1ISD N2  N2  N  0 1 N N N N N N 32.250 -18.903 -46.120 4.238   -5.447 1.467  N2  A1ISD 65  
A1ISD N3  N3  N  0 1 Y N N N N N 24.516 -17.881 -51.802 -1.573  1.360  -0.239 N3  A1ISD 66  
A1ISD N4  N4  N  0 1 Y N N N N N 25.010 -16.666 -52.059 -1.849  1.279  1.015  N4  A1ISD 67  
A1ISD N5  N5  N  0 1 Y N N N N N 24.848 -16.375 -53.337 -3.062  1.652  1.228  N5  A1ISD 68  
A1ISD N6  N6  N  0 1 N N N N N N 20.435 -15.494 -58.644 -9.748  1.269  0.706  N6  A1ISD 69  
A1ISD N7  N7  N  0 1 N N N N N N 17.525 -16.228 -62.033 -13.935 0.132  -0.461 N7  A1ISD 70  
A1ISD N8  N8  N  0 1 N N N N N N 16.565 -19.403 -63.810 -17.420 0.693  -1.312 N8  A1ISD 71  
A1ISD O10 O8  O  0 1 N N N N N N 19.913 -16.185 -56.498 -8.023  0.011  1.311  O10 A1ISD 72  
A1ISD O11 O9  O  0 1 N N N N N N 15.264 -15.052 -61.984 -15.047 -1.325 0.877  O11 A1ISD 73  
A1ISD O12 O10 O  0 1 N N N N N N 15.704 -18.208 -62.048 -16.073 1.641  0.155  O12 A1ISD 74  
A1ISD O13 O11 O  0 1 N N N N N N 17.526 -20.349 -65.663 -18.762 -0.274 -2.769 O13 A1ISD 75  
A1ISD O8  O12 O  0 1 N N N N N N 26.364 -22.492 -44.411 6.628   -0.547 -2.085 O8  A1ISD 76  
A1ISD O9  O13 O  0 1 N N N N N N 26.671 -20.237 -44.050 6.231   1.007  -3.620 O9  A1ISD 77  
A1ISD CL1 CL1 CL 0 0 N N N N N N 24.807 -27.769 -42.932 9.614   4.907  -1.264 CL1 A1ISD 78  
A1ISD H21 H1  H  0 1 N N N N N N 29.828 -18.153 -46.030 3.340   -3.570 -0.115 H21 A1ISD 79  
A1ISD H3  H2  H  0 1 N N N N N N 28.127 -30.476 -44.079 8.439   8.009  2.233  H3  A1ISD 80  
A1ISD H4  H3  H  0 1 N N N N N N 28.663 -29.160 -45.179 7.094   6.859  2.423  H4  A1ISD 81  
A1ISD H2  H4  H  0 1 N N N N N N 28.160 -28.776 -43.498 8.652   6.546  3.224  H2  A1ISD 82  
A1ISD H1  H5  H  0 1 N N N N N N 27.532 -28.020 -46.981 7.392   4.885  3.051  H1  A1ISD 83  
A1ISD H9  H6  H  0 1 N N N N N N 26.497 -24.819 -48.537 6.093   3.005  3.813  H9  A1ISD 84  
A1ISD H10 H7  H  0 1 N N N N N N 27.403 -26.350 -48.782 7.466   1.894  4.031  H10 A1ISD 85  
A1ISD H12 H8  H  0 1 N N N N N N 30.489 -24.985 -46.777 5.598   2.145  0.941  H12 A1ISD 86  
A1ISD H13 H9  H  0 1 N N N N N N 29.238 -26.042 -46.040 5.815   0.384  0.803  H13 A1ISD 87  
A1ISD H11 H10 H  0 1 N N N N N N 29.938 -26.460 -47.640 4.279   1.046  1.410  H11 A1ISD 88  
A1ISD H14 H11 H  0 1 N N N N N N 27.871 -22.952 -48.427 6.025   0.080  4.577  H14 A1ISD 89  
A1ISD H64 H12 H  0 1 N N N N N N 30.110 -22.835 -46.472 4.046   -1.292 3.799  H64 A1ISD 90  
A1ISD H15 H13 H  0 1 N N N N N N 30.813 -23.237 -48.076 4.293   -0.717 2.134  H15 A1ISD 91  
A1ISD H16 H14 H  0 1 N N N N N N 29.866 -21.360 -48.961 6.121   -2.140 1.773  H16 A1ISD 92  
A1ISD H65 H15 H  0 1 N N N N N N 29.165 -20.958 -47.357 6.472   -2.295 3.511  H65 A1ISD 93  
A1ISD H17 H16 H  0 1 N N N N N N 32.059 -21.317 -47.226 5.352   -4.268 3.408  H17 A1ISD 94  
A1ISD H19 H17 H  0 1 N N N N N N 33.237 -19.639 -50.015 2.577   -3.137 5.241  H19 A1ISD 95  
A1ISD H18 H18 H  0 1 N N N N N N 33.713 -20.019 -48.326 3.811   -4.412 5.102  H18 A1ISD 96  
A1ISD H20 H19 H  0 1 N N N N N N 33.026 -21.304 -49.375 4.304   -2.713 5.300  H20 A1ISD 97  
A1ISD H23 H20 H  0 1 N N N N N N 29.443 -20.525 -45.179 6.012   -2.820 0.319  H23 A1ISD 98  
A1ISD H24 H21 H  0 1 N N N N N N 30.947 -21.504 -45.263 6.734   -4.211 1.166  H24 A1ISD 99  
A1ISD H25 H22 H  0 1 N N N N N N 30.434 -18.969 -43.593 4.896   -4.365 -1.261 H25 A1ISD 100 
A1ISD H26 H23 H  0 1 N N N N N N 31.352 -21.784 -42.811 7.886   -4.398 -0.887 H26 A1ISD 101 
A1ISD H29 H24 H  0 1 N N N N N N 30.882 -20.967 -40.508 6.378   -5.952 -3.039 H29 A1ISD 102 
A1ISD H27 H25 H  0 1 N N N N N N 32.141 -19.962 -41.302 8.138   -5.691 -2.988 H27 A1ISD 103 
A1ISD H28 H26 H  0 1 N N N N N N 30.457 -19.350 -41.166 7.346   -6.669 -1.729 H28 A1ISD 104 
A1ISD H30 H27 H  0 1 N N N N N N 28.642 -20.449 -42.281 5.877   -2.879 -2.469 H30 A1ISD 105 
A1ISD H33 H28 H  0 1 N N N N N N 30.125 -23.111 -44.122 9.520   -3.869 -1.958 H33 A1ISD 106 
A1ISD H32 H29 H  0 1 N N N N N N 28.854 -24.363 -43.914 10.213  -2.283 -2.372 H32 A1ISD 107 
A1ISD H31 H30 H  0 1 N N N N N N 28.648 -23.071 -45.144 9.293   -2.485 -0.862 H31 A1ISD 108 
A1ISD H34 H31 H  0 1 N N N N N N 26.346 -21.905 -42.442 7.685   -0.702 -3.878 H34 A1ISD 109 
A1ISD H35 H32 H  0 1 N N N N N N 26.927 -24.831 -43.148 9.795   -0.828 -1.955 H35 A1ISD 110 
A1ISD H36 H33 H  0 1 N N N N N N 26.590 -24.148 -41.521 9.417   0.504  -3.073 H36 A1ISD 111 
A1ISD H37 H34 H  0 1 N N N N N N 24.660 -22.288 -46.626 4.174   2.406  -3.339 H37 A1ISD 112 
A1ISD H38 H35 H  0 1 N N N N N N 24.280 -21.693 -48.999 2.026   2.983  -2.289 H38 A1ISD 113 
A1ISD H39 H36 H  0 1 N N N N N N 27.619 -19.208 -46.331 4.674   -0.786 -0.517 H39 A1ISD 114 
A1ISD H40 H37 H  0 1 N N N N N N 27.238 -18.612 -48.698 2.523   -0.193 0.517  H40 A1ISD 115 
A1ISD H41 H38 H  0 1 N N N N N N 25.084 -20.588 -51.032 0.864   1.539  0.878  H41 A1ISD 116 
A1ISD H42 H39 H  0 1 N N N N N N 26.457 -19.433 -50.948 0.655   2.861  -0.295 H42 A1ISD 117 
A1ISD H43 H40 H  0 1 N N N N N N 24.804 -17.824 -49.713 -0.323  1.264  -1.921 H43 A1ISD 118 
A1ISD H44 H41 H  0 1 N N N N N N 23.499 -18.923 -50.276 -0.114  -0.058 -0.747 H44 A1ISD 119 
A1ISD H45 H42 H  0 1 N N N N N N 23.537 -19.367 -53.106 -2.767  2.005  -1.945 H45 A1ISD 120 
A1ISD H46 H43 H  0 1 N N N N N N 23.831 -18.600 -55.760 -5.141  3.472  0.349  H46 A1ISD 121 
A1ISD H47 H44 H  0 1 N N N N N N 24.544 -16.978 -56.059 -5.204  2.631  -1.219 H47 A1ISD 122 
A1ISD H49 H45 H  0 1 N N N N N N 22.349 -15.969 -55.149 -5.896  0.544  -0.071 H49 A1ISD 123 
A1ISD H48 H46 H  0 1 N N N N N N 21.664 -17.629 -55.179 -5.833  1.385  1.496  H48 A1ISD 124 
A1ISD H50 H47 H  0 1 N N N N N N 22.123 -17.801 -57.619 -7.563  2.978  0.711  H50 A1ISD 125 
A1ISD H51 H48 H  0 1 N N N N N N 22.889 -16.176 -57.608 -7.626  2.137  -0.856 H51 A1ISD 126 
A1ISD H53 H49 H  0 1 N N N N N N 19.285 -13.576 -57.178 -9.322  -0.086 2.938  H53 A1ISD 127 
A1ISD H54 H50 H  0 1 N N N N N N 17.112 -12.547 -57.610 -10.913 -1.602 4.039  H54 A1ISD 128 
A1ISD H55 H51 H  0 1 N N N N N N 15.678 -13.183 -59.518 -13.141 -1.976 3.073  H55 A1ISD 129 
A1ISD H56 H52 H  0 1 N N N N N N 18.728 -17.375 -60.648 -12.684 1.827  -0.379 H56 A1ISD 130 
A1ISD H57 H53 H  0 1 N N N N N N 19.643 -16.155 -61.599 -12.046 0.461  -1.337 H57 A1ISD 131 
A1ISD H58 H54 H  0 1 N N N N N N 16.823 -16.379 -64.014 -14.587 1.061  -2.226 H58 A1ISD 132 
A1ISD H59 H55 H  0 1 N N N N N N 19.164 -18.149 -63.113 -14.463 -1.348 -2.693 H59 A1ISD 133 
A1ISD H60 H56 H  0 1 N N N N N N 19.325 -16.601 -64.011 -15.633 -1.687 -1.393 H60 A1ISD 134 
A1ISD H62 H57 H  0 1 N N N N N N 19.389 -18.582 -65.561 -16.148 -0.051 -3.923 H62 A1ISD 135 
A1ISD H61 H58 H  0 1 N N N N N N 17.969 -17.532 -65.887 -16.805 -1.666 -3.556 H61 A1ISD 136 
A1ISD H5  H59 H  0 1 N N N N N N 25.517 -24.294 -46.285 7.650   1.123  1.061  H5  A1ISD 137 
A1ISD H7  H60 H  0 1 N N N N N N 22.348 -24.354 -43.479 10.617  3.098  -1.722 H7  A1ISD 138 
A1ISD H8  H61 H  0 1 N N N N N N 22.630 -24.703 -45.218 10.045  1.843  -2.848 H8  A1ISD 139 
A1ISD H6  H62 H  0 1 N N N N N N 22.479 -26.054 -44.044 9.136   3.364  -2.674 H6  A1ISD 140 
A1ISD H22 H63 H  0 1 N N N N N N 32.653 -18.362 -46.858 3.564   -5.719 2.109  H22 A1ISD 141 
A1ISD H52 H64 H  0 1 N N N N N N 21.133 -15.475 -59.360 -10.071 2.042  0.216  H52 A1ISD 142 
A1ISD H63 H65 H  0 1 N N N N N N 15.998 -20.205 -63.622 -18.185 1.090  -0.868 H63 A1ISD 143 
# 
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 
A1ISD O13 C56 DOUB N N 1   
A1ISD C54 C56 SING N N 2   
A1ISD C54 C53 SING N N 3   
A1ISD C56 N8  SING N N 4   
A1ISD C53 C52 SING N N 5   
A1ISD N8  C55 SING N N 6   
A1ISD C52 C55 SING N N 7   
A1ISD C52 N7  SING N N 8   
A1ISD C55 O12 DOUB N N 9   
A1ISD N7  C50 SING N N 10  
A1ISD N7  C51 SING N N 11  
A1ISD O11 C50 DOUB N N 12  
A1ISD C50 C48 SING N N 13  
A1ISD C51 C47 SING N N 14  
A1ISD C48 C47 DOUB Y N 15  
A1ISD C48 C49 SING Y N 16  
A1ISD C47 C44 SING Y N 17  
A1ISD C49 C46 DOUB Y N 18  
A1ISD C44 N6  SING N N 19  
A1ISD C44 C45 DOUB Y N 20  
A1ISD N6  C43 SING N N 21  
A1ISD C46 C45 SING Y N 22  
A1ISD C43 C42 SING N N 23  
A1ISD C43 O10 DOUB N N 24  
A1ISD C42 C41 SING N N 25  
A1ISD C41 C40 SING N N 26  
A1ISD C40 C39 SING N N 27  
A1ISD C39 N5  SING Y N 28  
A1ISD C39 C38 DOUB Y N 29  
A1ISD N5  N4  DOUB Y N 30  
A1ISD C38 N3  SING Y N 31  
A1ISD N4  N3  SING Y N 32  
A1ISD N3  C37 SING N N 33  
A1ISD C37 C36 SING N N 34  
A1ISD C36 C35 SING N N 35  
A1ISD C17 O3  SING N N 36  
A1ISD C35 C32 DOUB Y N 37  
A1ISD C35 C34 SING Y N 38  
A1ISD O3  C16 SING N N 39  
A1ISD C32 C31 SING Y N 40  
A1ISD C34 C33 DOUB Y N 41  
A1ISD C10 C11 SING N N 42  
A1ISD C10 C5  SING N N 43  
A1ISD C13 C11 DOUB N E 44  
A1ISD C13 C14 SING N N 45  
A1ISD C15 C14 SING N N 46  
A1ISD C15 C16 SING N N 47  
A1ISD C11 C12 SING N N 48  
A1ISD C16 C18 SING N N 49  
A1ISD C31 C30 DOUB Y N 50  
A1ISD C33 C30 SING Y N 51  
A1ISD C5  C1  DOUB Y N 52  
A1ISD C5  C6  SING Y N 53  
A1ISD O4  C18 SING N N 54  
A1ISD C18 N2  SING N N 55  
A1ISD C18 C20 SING N N 56  
A1ISD C1  C2  SING Y N 57  
A1ISD C30 C29 SING N N 58  
A1ISD N2  C19 SING N N 59  
A1ISD C6  C7  DOUB Y N 60  
A1ISD C2  O1  SING N N 61  
A1ISD C2  C3  DOUB Y N 62  
A1ISD C20 C21 SING N N 63  
A1ISD C19 O5  DOUB N N 64  
A1ISD C19 O6  SING N N 65  
A1ISD C29 O8  SING N N 66  
A1ISD C29 O9  DOUB N N 67  
A1ISD O1  C4  SING N N 68  
A1ISD C7  C3  SING Y N 69  
A1ISD C7  N1  SING N N 70  
A1ISD O8  C27 SING N N 71  
A1ISD C3  CL1 SING N N 72  
A1ISD C9  N1  SING N N 73  
A1ISD C26 C25 SING N N 74  
A1ISD N1  C8  SING N N 75  
A1ISD O6  C21 SING N N 76  
A1ISD C21 C22 SING N N 77  
A1ISD C27 C25 SING N N 78  
A1ISD C27 C28 SING N N 79  
A1ISD C25 C24 SING N N 80  
A1ISD C25 O7  SING N N 81  
A1ISD C8  C28 SING N N 82  
A1ISD C8  O2  DOUB N N 83  
A1ISD C24 C22 SING N N 84  
A1ISD C24 O7  SING N N 85  
A1ISD C22 C23 SING N N 86  
A1ISD O4  H21 SING N N 87  
A1ISD C4  H3  SING N N 88  
A1ISD C4  H4  SING N N 89  
A1ISD C4  H2  SING N N 90  
A1ISD C1  H1  SING N N 91  
A1ISD C10 H9  SING N N 92  
A1ISD C10 H10 SING N N 93  
A1ISD C12 H12 SING N N 94  
A1ISD C12 H13 SING N N 95  
A1ISD C12 H11 SING N N 96  
A1ISD C13 H14 SING N N 97  
A1ISD C14 H64 SING N N 98  
A1ISD C14 H15 SING N N 99  
A1ISD C15 H16 SING N N 100 
A1ISD C15 H65 SING N N 101 
A1ISD C16 H17 SING N N 102 
A1ISD C17 H19 SING N N 103 
A1ISD C17 H18 SING N N 104 
A1ISD C17 H20 SING N N 105 
A1ISD C20 H23 SING N N 106 
A1ISD C20 H24 SING N N 107 
A1ISD C21 H25 SING N N 108 
A1ISD C22 H26 SING N N 109 
A1ISD C23 H29 SING N N 110 
A1ISD C23 H27 SING N N 111 
A1ISD C23 H28 SING N N 112 
A1ISD C24 H30 SING N N 113 
A1ISD C26 H33 SING N N 114 
A1ISD C26 H32 SING N N 115 
A1ISD C26 H31 SING N N 116 
A1ISD C27 H34 SING N N 117 
A1ISD C28 H35 SING N N 118 
A1ISD C28 H36 SING N N 119 
A1ISD C31 H37 SING N N 120 
A1ISD C32 H38 SING N N 121 
A1ISD C33 H39 SING N N 122 
A1ISD C34 H40 SING N N 123 
A1ISD C36 H41 SING N N 124 
A1ISD C36 H42 SING N N 125 
A1ISD C37 H43 SING N N 126 
A1ISD C37 H44 SING N N 127 
A1ISD C38 H45 SING N N 128 
A1ISD C40 H46 SING N N 129 
A1ISD C40 H47 SING N N 130 
A1ISD C41 H49 SING N N 131 
A1ISD C41 H48 SING N N 132 
A1ISD C42 H50 SING N N 133 
A1ISD C42 H51 SING N N 134 
A1ISD C45 H53 SING N N 135 
A1ISD C46 H54 SING N N 136 
A1ISD C49 H55 SING N N 137 
A1ISD C51 H56 SING N N 138 
A1ISD C51 H57 SING N N 139 
A1ISD C52 H58 SING N N 140 
A1ISD C53 H59 SING N N 141 
A1ISD C53 H60 SING N N 142 
A1ISD C54 H62 SING N N 143 
A1ISD C54 H61 SING N N 144 
A1ISD C6  H5  SING N N 145 
A1ISD C9  H7  SING N N 146 
A1ISD C9  H8  SING N N 147 
A1ISD C9  H6  SING N N 148 
A1ISD N2  H22 SING N N 149 
A1ISD N6  H52 SING N N 150 
A1ISD N8  H63 SING N N 151 
# 
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 
A1ISD InChI            InChI                1.06  "InChI=1S/C56H65ClN8O13/c1-31-10-7-14-44(75-6)56(73)28-43(76-54(72)60-56)32(2)50-55(3,78-50)45(27-48(68)63(4)41-25-34(24-31)26-42(74-5)49(41)57)77-53(71)35-18-16-33(17-19-35)22-23-64-29-36(61-62-64)11-8-15-46(66)58-39-13-9-12-37-38(39)30-65(52(37)70)40-20-21-47(67)59-51(40)69/h9-10,12-13,16-19,25-26,29,32,40,43-45,50,73H,7-8,11,14-15,20-24,27-28,30H2,1-6H3,(H,58,66)(H,60,72)(H,59,67,69)/b31-10+/t32-,40+,43+,44-,45+,50+,55+,56+/m1/s1" 
A1ISD InChIKey         InChI                1.06  VAKRVEKVQZVNIZ-BDIGMUHSSA-N                                                                                                                                                                                                                                                                                                                                                                                                                           
A1ISD SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1CC\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCn4cc(CCCC(=O)Nc5cccc6C(=O)N(Cc56)[C@H]7CCC(=O)NC7=O)nn4)cc3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9"                                                                                                                                                                                                                                                                    
A1ISD SMILES           CACTVS               3.385 "CO[CH]1CCC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCn4cc(CCCC(=O)Nc5cccc6C(=O)N(Cc56)[CH]7CCC(=O)NC7=O)nn4)cc3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9"                                                                                                                                                                                                                                                                                 
A1ISD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@@H]2C[C@]([C@@H](CC/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)c5ccc(cc5)CCn6cc(nn6)CCCC(=O)Nc7cccc8c7CN(C8=O)[C@H]9CCC(=O)NC9=O)C)\C)OC)(NC(=O)O2)O"                                                                                                                                                                                                                                                                  
A1ISD SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C2CC(C(CCC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)c5ccc(cc5)CCn6cc(nn6)CCCC(=O)Nc7cccc8c7CN(C8=O)C9CCC(=O)NC9=O)C)C)OC)(NC(=O)O2)O"                                                                                                                                                                                                                                                                                                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ISD "Create component" 2024-10-23 PDBE 
A1ISD "Modify name"      2024-11-04 PDBE 
A1ISD "Initial release"  2025-10-29 RCSB 
# 
