data_A1ISB
# 
_chem_comp.id                                    A1ISB 
_chem_comp.name                                  "(1S,2R,3S,5S,6S,16E,18E,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),11,13,16,18-pentaen-6-yl 4-{2-[4-({2-[2-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)ethoxy]ethoxy}methyl)-1H-1,2,3-triazol-1-yl]ethyl}benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C57 H65 Cl N8 O15" 
_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                        1137.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISB 
_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        9H34 
_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 
A1ISB C10  C1  C  0 1 N N N N N N 29.002 -24.148 -47.914 6.008   -0.460 3.372  C10  A1ISB 1   
A1ISB C13  C2  C  0 1 N N R N N N 31.192 -21.023 -47.584 4.867   -4.081 2.901  C13  A1ISB 2   
A1ISB C15  C3  C  0 1 N N N N N N 30.631 -21.206 -45.193 5.132   -4.282 0.421  C15  A1ISB 3   
A1ISB C21  C4  C  0 1 N N R N N N 30.851 -21.767 -42.767 5.423   -4.727 -2.018 C21  A1ISB 4   
A1ISB C22  C5  C  0 1 N N S N N N 29.356 -21.966 -42.420 5.317   -3.448 -2.849 C22  A1ISB 5   
A1ISB C24  C6  C  0 1 N N S N N N 27.036 -23.053 -43.308 6.504   -1.135 -3.142 C24  A1ISB 6   
A1ISB C28  C7  C  0 1 N N N N N N 23.061 -25.354 -44.829 8.722   2.211  -2.807 C28  A1ISB 7   
A1ISB C01  C8  C  0 1 Y N N N N N 27.119 -26.813 -46.605 7.521   2.446  1.947  C01  A1ISB 8   
A1ISB C02  C9  C  0 1 Y N N N N N 27.372 -28.034 -45.973 7.869   3.783  1.972  C02  A1ISB 9   
A1ISB C03  C10 C  0 1 Y N N N N N 26.664 -28.376 -44.795 8.333   4.402  0.821  C03  A1ISB 10  
A1ISB C04  C11 C  0 1 Y N N N N N 25.711 -27.486 -44.260 8.443   3.679  -0.359 C04  A1ISB 11  
A1ISB C05  C12 C  0 1 Y N N N N N 25.460 -26.263 -44.893 8.077   2.340  -0.384 C05  A1ISB 12  
A1ISB C06  C13 C  0 1 Y N N N N N 26.168 -25.923 -46.070 7.617   1.725  0.772  C06  A1ISB 13  
A1ISB C07  C14 C  0 1 N N N N N N 27.906 -26.408 -47.921 7.047   1.766  3.209  C07  A1ISB 14  
A1ISB C08  C15 C  0 1 N N N N N N 29.072 -25.457 -47.584 7.051   0.273  2.999  C08  A1ISB 15  
A1ISB C09  C16 C  0 1 N N N N N N 30.292 -26.036 -46.869 8.241   -0.395 2.360  C09  A1ISB 16  
A1ISB C11  C17 C  0 1 N N N N N N 30.100 -23.231 -47.601 6.022   -1.915 3.139  C11  A1ISB 17  
A1ISB C12  C18 C  0 1 N N N N N N 30.030 -21.927 -47.929 4.883   -2.596 3.163  C12  A1ISB 18  
A1ISB C14  C19 C  0 1 N N S N N N 30.900 -20.241 -46.329 4.138   -4.347 1.583  C14  A1ISB 19  
A1ISB C16  C20 C  0 1 N N S N N N 31.023 -20.676 -43.865 4.413   -4.681 -0.870 C16  A1ISB 20  
A1ISB C18  C21 C  0 1 N N N N N N 32.747 -19.383 -44.954 3.389   -6.391 0.484  C18  A1ISB 21  
A1ISB C23  C22 C  0 1 N N R N N N 28.551 -23.085 -42.894 6.609   -2.660 -3.085 C23  A1ISB 22  
A1ISB C27  C23 C  0 1 N N N N N N 24.832 -24.331 -43.276 7.752   0.318  -1.558 C27  A1ISB 23  
A1ISB C29  C24 C  0 1 N N N N N N 26.287 -24.249 -42.719 7.863   -0.517 -2.809 C29  A1ISB 24  
A1ISB C33  C25 C  0 1 N N N N N N 26.818 -21.813 -45.296 4.847   0.449  -2.476 C33  A1ISB 25  
A1ISB C35  C26 C  0 1 Y N N N N N 26.158 -21.731 -46.686 3.828   0.970  -1.542 C35  A1ISB 26  
A1ISB C37  C27 C  0 1 Y N N N N N 26.608 -20.806 -47.640 3.131   2.142  -1.847 C37  A1ISB 27  
A1ISB C38  C28 C  0 1 Y N N N N N 26.002 -20.747 -48.894 2.181   2.623  -0.970 C38  A1ISB 28  
A1ISB C39  C29 C  0 1 Y N N N N N 24.943 -21.606 -49.202 1.917   1.948  0.208  C39  A1ISB 29  
A1ISB C40  C30 C  0 1 Y N N N N N 24.495 -22.529 -48.254 2.603   0.787  0.516  C40  A1ISB 30  
A1ISB C41  C31 C  0 1 Y N N N N N 25.101 -22.589 -47.000 3.552   0.291  -0.354 C41  A1ISB 31  
A1ISB C42  C32 C  0 1 N N N N N N 24.283 -21.542 -50.584 0.878   2.480  1.161  C42  A1ISB 32  
A1ISB C43  C33 C  0 1 N N N N N N 22.790 -21.148 -50.540 -0.487  1.884  0.812  C43  A1ISB 33  
A1ISB C47  C34 C  0 1 Y N N N N N 21.192 -22.497 -53.477 -3.273  3.336  2.549  C47  A1ISB 34  
A1ISB C48  C35 C  0 1 Y N N N N N 21.637 -22.606 -52.165 -2.644  3.031  1.390  C48  A1ISB 35  
A1ISB C49  C36 C  0 1 N N N N N N 20.484 -23.588 -54.284 -4.595  4.044  2.698  C49  A1ISB 36  
A1ISB C51  C37 C  0 1 N N N N N N 21.306 -25.655 -53.475 -6.371  5.040  1.434  C51  A1ISB 37  
A1ISB C52  C38 C  0 1 N N N N N N 20.795 -26.912 -52.749 -6.827  5.330  0.002  C52  A1ISB 38  
A1ISB C54  C39 C  0 1 N N N N N N 19.729 -26.082 -50.765 -7.511  4.255  -2.028 C54  A1ISB 39  
A1ISB C55  C40 C  0 1 N N N N N N 19.437 -26.812 -49.444 -7.747  2.879  -2.653 C55  A1ISB 40  
A1ISB C57  C41 C  0 1 Y N N N N N 18.774 -28.816 -50.851 -9.257  0.946  -2.359 C57  A1ISB 41  
A1ISB C58  C42 C  0 1 Y N N N N N 19.870 -29.717 -50.944 -10.313 0.309  -1.708 C58  A1ISB 42  
A1ISB C59  C43 C  0 1 Y N N N N N 20.018 -30.480 -52.083 -10.711 -0.981 -2.119 C59  A1ISB 43  
A1ISB C60  C44 C  0 1 Y N N N N N 19.091 -30.393 -53.184 -10.052 -1.606 -3.163 C60  A1ISB 44  
A1ISB C61  C45 C  0 1 Y N N N N N 18.017 -29.498 -53.068 -9.002  -0.963 -3.804 C61  A1ISB 45  
A1ISB C62  C46 C  0 1 Y N N N N N 17.863 -28.720 -51.912 -8.610  0.300  -3.414 C62  A1ISB 46  
A1ISB C63  C47 C  0 1 N N N N N N 20.977 -30.076 -50.077 -11.205 0.673  -0.595 C63  A1ISB 47  
A1ISB C65  C48 C  0 1 N N N N N N 21.199 -31.284 -51.894 -11.835 -1.355 -1.236 C65  A1ISB 48  
A1ISB C66  C49 C  0 1 N N R N N N 22.971 -31.645 -50.107 -13.100 -0.346 0.653  C66  A1ISB 49  
A1ISB C67  C50 C  0 1 N N N N N N 23.838 -30.576 -49.429 -13.949 -1.582 0.509  C67  A1ISB 50  
A1ISB C69  C51 C  0 1 N N N N N N 24.551 -32.405 -47.797 -12.591 -2.815 1.982  C69  A1ISB 51  
A1ISB C70  C52 C  0 1 N N N N N N 23.663 -33.413 -48.527 -11.664 -1.651 2.211  C70  A1ISB 52  
A1ISB C71  C53 C  0 1 N N N N N N 22.521 -32.744 -49.201 -12.446 -0.344 2.039  C71  A1ISB 53  
A1ISB C77  C54 C  0 1 N N N N N N 32.793 -19.986 -49.177 5.041   -5.153 5.037  C77  A1ISB 54  
A1ISB C78  C55 C  0 1 N N N N N N 31.525 -21.295 -41.465 5.129   -5.937 -2.907 C78  A1ISB 55  
A1ISB C79  C56 C  0 1 N N N N N N 29.313 -24.073 -43.826 7.900   -3.220 -2.482 C79  A1ISB 56  
A1ISB C81  C57 C  0 1 N N N N N N 26.229 -30.707 -44.706 8.543   6.398  2.096  C81  A1ISB 57  
A1ISB N19  N1  N  0 1 N N N N N N 31.975 -19.348 -46.100 3.512   -5.671 1.608  N19  A1ISB 58  
A1ISB N26  N2  N  0 1 N N N N N N 24.454 -25.318 -44.332 8.180   1.609  -1.586 N26  A1ISB 59  
A1ISB N44  N3  N  0 1 Y N N N N N 22.188 -21.456 -51.829 -1.497  2.402  1.738  N44  A1ISB 60  
A1ISB N45  N4  N  0 1 Y N N N N N 22.115 -20.610 -52.904 -1.447  2.336  3.023  N45  A1ISB 61  
A1ISB N46  N5  N  0 1 Y N N N N N 21.489 -21.283 -53.911 -2.494  2.879  3.536  N46  A1ISB 62  
A1ISB N56  N6  N  0 1 N N N N N N 18.594 -27.996 -49.663 -8.857  2.214  -1.965 N56  A1ISB 63  
A1ISB N64  N7  N  0 1 N N N N N N 21.734 -31.001 -50.683 -12.061 -0.343 -0.379 N64  A1ISB 64  
A1ISB N68  N8  N  0 1 N N N N N N 24.644 -30.983 -48.228 -13.647 -2.714 1.161  N68  A1ISB 65  
A1ISB O17  O1  O  0 1 N N N N N N 32.531 -20.248 -43.994 3.804   -5.983 -0.716 O17  A1ISB 66  
A1ISB O20  O2  O  0 1 N N N N N N 33.873 -18.395 -44.809 2.866   -7.485 0.563  O20  A1ISB 67  
A1ISB O25  O3  O  0 1 N N N N N N 29.140 -23.123 -41.570 5.978   -3.417 -4.117 O25  A1ISB 68  
A1ISB O30  O4  O  0 1 N N N N N N 24.006 -23.587 -42.850 7.287   -0.155 -0.542 O30  A1ISB 69  
A1ISB O31  O5  O  0 1 N N N N N N 26.946 -23.084 -44.680 5.517   -0.681 -2.179 O31  A1ISB 70  
A1ISB O34  O6  O  0 1 N N N N N N 29.721 -19.473 -46.544 3.118   -3.362 1.397  O34  A1ISB 71  
A1ISB O36  O7  O  0 1 N N N N N N 27.215 -20.831 -44.763 5.081   1.040  -3.511 O36  A1ISB 72  
A1ISB O50  O8  O  0 1 N N N N N N 20.280 -24.698 -53.452 -5.113  4.363  1.405  O50  A1ISB 73  
A1ISB O53  O9  O  0 1 N N N N N N 20.865 -26.675 -51.356 -7.077  4.097  -0.676 O53  A1ISB 74  
A1ISB O72  O10 O  0 1 N N N N N N 21.713 -32.211 -52.822 -12.452 -2.401 -1.276 O72  A1ISB 75  
A1ISB O73  O11 O  0 1 N N N N N N 21.207 -29.527 -48.805 -11.174 1.717  0.027  O73  A1ISB 76  
A1ISB O74  O12 O  0 1 N N N N N N 23.885 -29.270 -49.885 -14.924 -1.552 -0.211 O74  A1ISB 77  
A1ISB O75  O13 O  0 1 N N N N N N 25.277 -32.824 -46.681 -12.378 -3.865 2.550  O75  A1ISB 78  
A1ISB O76  O14 O  0 1 N N N N N N 31.444 -20.031 -48.775 4.187   -4.748 3.966  O76  A1ISB 79  
A1ISB O80  O15 O  0 1 N N N N N N 26.914 -29.607 -44.150 8.681   5.716  0.848  O80  A1ISB 80  
A1ISB CL32 CL1 CL 0 0 N N N N N N 24.832 -27.913 -42.794 9.034   4.447  -1.799 CL32 A1ISB 81  
A1ISB H101 H1  H  0 0 N N N N N N 28.123 -23.773 -48.416 5.158   0.005  3.846  H101 A1ISB 82  
A1ISB H131 H2  H  0 0 N N N N N N 32.096 -21.631 -47.435 5.890   -4.451 2.832  H131 A1ISB 83  
A1ISB H152 H3  H  0 0 N N N N N N 29.555 -21.431 -45.175 5.517   -3.267 0.326  H152 A1ISB 84  
A1ISB H151 H4  H  0 0 N N N N N N 31.196 -22.131 -45.380 5.957   -4.970 0.607  H151 A1ISB 85  
A1ISB H211 H5  H  0 0 N N N N N N 31.293 -22.716 -43.104 6.431   -4.812 -1.611 H211 A1ISB 86  
A1ISB H221 H6  H  0 0 N N N N N N 28.814 -21.047 -42.153 4.397   -2.875 -2.740 H221 A1ISB 87  
A1ISB H241 H7  H  0 0 N N N N N N 26.592 -22.129 -42.908 6.201   -0.829 -4.144 H241 A1ISB 88  
A1ISB H281 H8  H  0 0 N N N N N N 22.465 -24.592 -44.306 9.711   2.620  -2.602 H281 A1ISB 89  
A1ISB H283 H9  H  0 0 N N N N N N 23.052 -25.148 -45.909 8.798   1.450  -3.584 H283 A1ISB 90  
A1ISB H282 H10 H  0 0 N N N N N N 22.631 -26.349 -44.642 8.060   3.009  -3.143 H282 A1ISB 91  
A1ISB H021 H11 H  0 0 N N N N N N 28.105 -28.714 -46.382 7.778   4.347  2.889  H021 A1ISB 92  
A1ISB H061 H12 H  0 0 N N N N N N 25.979 -24.979 -46.559 7.335   0.683  0.753  H061 A1ISB 93  
A1ISB H072 H13 H  0 0 N N N N N N 27.217 -25.904 -48.614 7.716   2.020  4.032  H072 A1ISB 94  
A1ISB H071 H14 H  0 0 N N N N N N 28.306 -27.316 -48.397 6.036   2.098  3.444  H071 A1ISB 95  
A1ISB H091 H15 H  0 0 N N N N N N 31.031 -25.239 -46.700 7.928   -0.897 1.444  H091 A1ISB 96  
A1ISB H092 H16 H  0 0 N N N N N N 29.983 -26.460 -45.902 8.995   0.355  2.122  H092 A1ISB 97  
A1ISB H093 H17 H  0 0 N N N N N N 30.740 -26.826 -47.490 8.661   -1.127 3.050  H093 A1ISB 98  
A1ISB H111 H18 H  0 0 N N N N N N 30.980 -23.606 -47.099 6.956   -2.412 2.927  H111 A1ISB 99  
A1ISB H121 H19 H  0 0 N N N N N N 29.158 -21.533 -48.430 3.954   -2.082 3.370  H121 A1ISB 100 
A1ISB H161 H20 H  0 0 N N N N N N 30.416 -19.796 -43.606 3.641   -3.944 -1.091 H161 A1ISB 101 
A1ISB H291 H21 H  0 0 N N N N N N 26.824 -25.173 -42.980 8.593   -1.310 -2.651 H291 A1ISB 102 
A1ISB H292 H22 H  0 0 N N N N N N 26.247 -24.144 -41.625 8.187   0.113  -3.637 H292 A1ISB 103 
A1ISB H371 H23 H  0 0 N N N N N N 27.424 -20.140 -47.403 3.337   2.670  -2.766 H371 A1ISB 104 
A1ISB H381 H24 H  0 0 N N N N N N 26.351 -20.037 -49.629 1.642   3.529  -1.205 H381 A1ISB 105 
A1ISB H401 H25 H  0 0 N N N N N N 23.680 -23.196 -48.492 2.392   0.265  1.438  H401 A1ISB 106 
A1ISB H411 H26 H  0 0 N N N N N N 24.752 -23.302 -46.268 4.087   -0.616 -0.113 H411 A1ISB 107 
A1ISB H422 H27 H  0 0 N N N N N N 24.367 -22.532 -51.056 1.145   2.204  2.181  H422 A1ISB 108 
A1ISB H421 H28 H  0 0 N N N N N N 24.821 -20.799 -51.192 0.832   3.566  1.079  H421 A1ISB 109 
A1ISB H431 H29 H  0 0 N N N N N N 22.697 -20.071 -50.336 -0.754  2.161  -0.208 H431 A1ISB 110 
A1ISB H432 H30 H  0 0 N N N N N N 22.280 -21.716 -49.748 -0.441  0.799  0.894  H432 A1ISB 111 
A1ISB H481 H31 H  0 0 N N N N N N 21.548 -23.477 -51.533 -2.988  3.246  0.389  H481 A1ISB 112 
A1ISB H492 H32 H  0 0 N N N N N N 19.515 -23.212 -54.645 -5.298  3.396  3.222  H492 A1ISB 113 
A1ISB H491 H33 H  0 0 N N N N N N 21.108 -23.878 -55.142 -4.453  4.962  3.269  H491 A1ISB 114 
A1ISB H512 H34 H  0 0 N N N N N N 21.563 -25.903 -54.515 -6.266  5.979  1.978  H512 A1ISB 115 
A1ISB H511 H35 H  0 0 N N N N N N 22.196 -25.262 -52.961 -7.110  4.413  1.931  H511 A1ISB 116 
A1ISB H522 H36 H  0 0 N N N N N N 19.754 -27.114 -53.041 -7.741  5.924  0.025  H522 A1ISB 117 
A1ISB H521 H37 H  0 0 N N N N N N 21.423 -27.776 -53.012 -6.048  5.882  -0.523 H521 A1ISB 118 
A1ISB H541 H38 H  0 0 N N N N N N 19.925 -25.018 -50.567 -6.746  4.785  -2.596 H541 A1ISB 119 
A1ISB H542 H39 H  0 0 N N N N N N 18.866 -26.176 -51.441 -8.439  4.827  -2.048 H542 A1ISB 120 
A1ISB H552 H40 H  0 0 N N N N N N 20.388 -27.128 -48.992 -7.992  2.996  -3.709 H552 A1ISB 121 
A1ISB H551 H41 H  0 0 N N N N N N 18.917 -26.123 -48.761 -6.845  2.275  -2.554 H551 A1ISB 122 
A1ISB H601 H42 H  0 0 N N N N N N 19.219 -30.998 -54.070 -10.351 -2.596 -3.476 H601 A1ISB 123 
A1ISB H611 H43 H  0 0 N N N N N N 17.304 -29.408 -53.874 -8.490  -1.454 -4.618 H611 A1ISB 124 
A1ISB H621 H44 H  0 0 N N N N N N 17.030 -28.037 -51.838 -7.791  0.789  -3.922 H621 A1ISB 125 
A1ISB H661 H45 H  0 0 N N N N N N 23.551 -32.084 -50.932 -13.725 0.540  0.544  H661 A1ISB 126 
A1ISB H702 H46 H  0 0 N N N N N N 23.273 -34.139 -47.799 -11.257 -1.702 3.221  H702 A1ISB 127 
A1ISB H701 H47 H  0 0 N N N N N N 24.265 -33.939 -49.282 -10.849 -1.687 1.488  H701 A1ISB 128 
A1ISB H711 H48 H  0 0 N N N N N N 21.854 -32.322 -48.435 -11.765 0.503  2.121  H711 A1ISB 129 
A1ISB H712 H49 H  0 0 N N N N N N 21.972 -33.490 -49.794 -13.216 -0.275 2.807  H712 A1ISB 130 
A1ISB H773 H50 H  0 0 N N N N N N 32.904 -19.277 -50.010 5.797   -5.841 4.659  H773 A1ISB 131 
A1ISB H772 H51 H  0 0 N N N N N N 33.417 -19.659 -48.332 5.528   -4.277 5.465  H772 A1ISB 132 
A1ISB H771 H52 H  0 0 N N N N N N 33.112 -20.987 -49.502 4.449   -5.651 5.806  H771 A1ISB 133 
A1ISB H782 H53 H  0 0 N N N N N N 31.404 -22.065 -40.689 5.851   -5.972 -3.723 H782 A1ISB 134 
A1ISB H781 H54 H  0 0 N N N N N N 32.596 -21.124 -41.648 5.205   -6.849 -2.315 H781 A1ISB 135 
A1ISB H783 H55 H  0 0 N N N N N N 31.056 -20.358 -41.128 4.123   -5.851 -3.316 H783 A1ISB 136 
A1ISB H792 H56 H  0 0 N N N N N N 30.375 -24.101 -43.542 8.048   -2.801 -1.487 H792 A1ISB 137 
A1ISB H793 H57 H  0 0 N N N N N N 28.880 -25.079 -43.725 7.828   -4.305 -2.412 H793 A1ISB 138 
A1ISB H791 H58 H  0 0 N N N N N N 29.221 -23.737 -44.869 8.744   -2.952 -3.118 H791 A1ISB 139 
A1ISB H811 H59 H  0 0 N N N N N N 26.481 -31.619 -44.145 9.168   5.914  2.846  H811 A1ISB 140 
A1ISB H812 H60 H  0 0 N N N N N N 25.145 -30.530 -44.650 8.854   7.436  1.979  H812 A1ISB 141 
A1ISB H813 H61 H  0 0 N N N N N N 26.526 -30.830 -45.758 7.501   6.364  2.415  H813 A1ISB 142 
A1ISB H191 H62 H  0 0 N N N N N N 32.185 -18.663 -46.797 3.184   -6.031 2.447  H191 A1ISB 143 
A1ISB H561 H63 H  0 0 N N N N N N 17.647 -27.676 -49.676 -9.312  2.661  -1.234 H561 A1ISB 144 
A1ISB H681 H64 H  0 0 N N N N N N 25.218 -30.327 -47.739 -14.215 -3.490 1.035  H681 A1ISB 145 
A1ISB H341 H65 H  0 0 N N N N N N 29.521 -18.973 -45.762 2.450   -3.351 2.096  H341 A1ISB 146 
# 
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 
A1ISB C49 C47  SING N N 1   
A1ISB C49 O50  SING N N 2   
A1ISB N46 C47  SING Y N 3   
A1ISB N46 N45  DOUB Y N 4   
A1ISB C47 C48  DOUB Y N 5   
A1ISB C51 O50  SING N N 6   
A1ISB C51 C52  SING N N 7   
A1ISB C60 C61  DOUB Y N 8   
A1ISB C60 C59  SING Y N 9   
A1ISB C61 C62  SING Y N 10  
A1ISB N45 N44  SING Y N 11  
A1ISB O72 C65  DOUB N N 12  
A1ISB C52 O53  SING N N 13  
A1ISB C48 N44  SING Y N 14  
A1ISB C59 C65  SING N N 15  
A1ISB C59 C58  DOUB Y N 16  
A1ISB C62 C57  DOUB Y N 17  
A1ISB C65 N64  SING N N 18  
A1ISB N44 C43  SING N N 19  
A1ISB O53 C54  SING N N 20  
A1ISB C58 C57  SING Y N 21  
A1ISB C58 C63  SING N N 22  
A1ISB C57 N56  SING N N 23  
A1ISB C54 C55  SING N N 24  
A1ISB N64 C66  SING N N 25  
A1ISB N64 C63  SING N N 26  
A1ISB C42 C43  SING N N 27  
A1ISB C42 C39  SING N N 28  
A1ISB C66 C67  SING N N 29  
A1ISB C66 C71  SING N N 30  
A1ISB C63 O73  DOUB N N 31  
A1ISB O74 C67  DOUB N N 32  
A1ISB N56 C55  SING N N 33  
A1ISB C67 N68  SING N N 34  
A1ISB C39 C38  DOUB Y N 35  
A1ISB C39 C40  SING Y N 36  
A1ISB C71 C70  SING N N 37  
A1ISB C77 O76  SING N N 38  
A1ISB C38 C37  SING Y N 39  
A1ISB O76 C13  SING N N 40  
A1ISB C70 C69  SING N N 41  
A1ISB C40 C41  DOUB Y N 42  
A1ISB N68 C69  SING N N 43  
A1ISB C12 C11  DOUB N E 44  
A1ISB C12 C13  SING N N 45  
A1ISB C07 C08  SING N N 46  
A1ISB C07 C01  SING N N 47  
A1ISB C10 C11  SING N N 48  
A1ISB C10 C08  DOUB N E 49  
A1ISB C69 O75  DOUB N N 50  
A1ISB C37 C35  DOUB Y N 51  
A1ISB C13 C14  SING N N 52  
A1ISB C08 C09  SING N N 53  
A1ISB C41 C35  SING Y N 54  
A1ISB C35 C33  SING N N 55  
A1ISB C01 C06  DOUB Y N 56  
A1ISB C01 C02  SING Y N 57  
A1ISB O34 C14  SING N N 58  
A1ISB C14 N19  SING N N 59  
A1ISB C14 C15  SING N N 60  
A1ISB N19 C18  SING N N 61  
A1ISB C06 C05  SING Y N 62  
A1ISB C02 C03  DOUB Y N 63  
A1ISB C33 O36  DOUB N N 64  
A1ISB C33 O31  SING N N 65  
A1ISB C15 C16  SING N N 66  
A1ISB C18 O20  DOUB N N 67  
A1ISB C18 O17  SING N N 68  
A1ISB C05 N26  SING N N 69  
A1ISB C05 C04  DOUB Y N 70  
A1ISB C28 N26  SING N N 71  
A1ISB C03 C04  SING Y N 72  
A1ISB C03 O80  SING N N 73  
A1ISB C81 O80  SING N N 74  
A1ISB O31 C24  SING N N 75  
A1ISB N26 C27  SING N N 76  
A1ISB C04 CL32 SING N N 77  
A1ISB O17 C16  SING N N 78  
A1ISB C16 C21  SING N N 79  
A1ISB C79 C23  SING N N 80  
A1ISB C24 C23  SING N N 81  
A1ISB C24 C29  SING N N 82  
A1ISB C27 O30  DOUB N N 83  
A1ISB C27 C29  SING N N 84  
A1ISB C23 C22  SING N N 85  
A1ISB C23 O25  SING N N 86  
A1ISB C21 C22  SING N N 87  
A1ISB C21 C78  SING N N 88  
A1ISB C22 O25  SING N N 89  
A1ISB C10 H101 SING N N 90  
A1ISB C13 H131 SING N N 91  
A1ISB C15 H152 SING N N 92  
A1ISB C15 H151 SING N N 93  
A1ISB C21 H211 SING N N 94  
A1ISB C22 H221 SING N N 95  
A1ISB C24 H241 SING N N 96  
A1ISB C28 H281 SING N N 97  
A1ISB C28 H283 SING N N 98  
A1ISB C28 H282 SING N N 99  
A1ISB C02 H021 SING N N 100 
A1ISB C06 H061 SING N N 101 
A1ISB C07 H072 SING N N 102 
A1ISB C07 H071 SING N N 103 
A1ISB C09 H091 SING N N 104 
A1ISB C09 H092 SING N N 105 
A1ISB C09 H093 SING N N 106 
A1ISB C11 H111 SING N N 107 
A1ISB C12 H121 SING N N 108 
A1ISB C16 H161 SING N N 109 
A1ISB C29 H291 SING N N 110 
A1ISB C29 H292 SING N N 111 
A1ISB C37 H371 SING N N 112 
A1ISB C38 H381 SING N N 113 
A1ISB C40 H401 SING N N 114 
A1ISB C41 H411 SING N N 115 
A1ISB C42 H422 SING N N 116 
A1ISB C42 H421 SING N N 117 
A1ISB C43 H431 SING N N 118 
A1ISB C43 H432 SING N N 119 
A1ISB C48 H481 SING N N 120 
A1ISB C49 H492 SING N N 121 
A1ISB C49 H491 SING N N 122 
A1ISB C51 H512 SING N N 123 
A1ISB C51 H511 SING N N 124 
A1ISB C52 H522 SING N N 125 
A1ISB C52 H521 SING N N 126 
A1ISB C54 H541 SING N N 127 
A1ISB C54 H542 SING N N 128 
A1ISB C55 H552 SING N N 129 
A1ISB C55 H551 SING N N 130 
A1ISB C60 H601 SING N N 131 
A1ISB C61 H611 SING N N 132 
A1ISB C62 H621 SING N N 133 
A1ISB C66 H661 SING N N 134 
A1ISB C70 H702 SING N N 135 
A1ISB C70 H701 SING N N 136 
A1ISB C71 H711 SING N N 137 
A1ISB C71 H712 SING N N 138 
A1ISB C77 H773 SING N N 139 
A1ISB C77 H772 SING N N 140 
A1ISB C77 H771 SING N N 141 
A1ISB C78 H782 SING N N 142 
A1ISB C78 H781 SING N N 143 
A1ISB C78 H783 SING N N 144 
A1ISB C79 H792 SING N N 145 
A1ISB C79 H793 SING N N 146 
A1ISB C79 H791 SING N N 147 
A1ISB C81 H811 SING N N 148 
A1ISB C81 H812 SING N N 149 
A1ISB C81 H813 SING N N 150 
A1ISB N19 H191 SING N N 151 
A1ISB N56 H561 SING N N 152 
A1ISB N68 H681 SING N N 153 
A1ISB O34 H341 SING N N 154 
# 
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 
A1ISB InChI            InChI                1.06  "InChI=1S/C57H65ClN8O15/c1-32-9-7-12-44(76-6)57(74)29-43(79-55(73)61-57)33(2)50-56(3,81-50)45(28-47(68)64(4)41-26-35(25-32)27-42(75-5)49(41)58)80-54(72)36-15-13-34(14-16-36)19-21-65-30-37(62-63-65)31-78-24-23-77-22-20-59-39-11-8-10-38-48(39)53(71)66(52(38)70)40-17-18-46(67)60-51(40)69/h7-16,26-27,30,33,40,43-45,50,59,74H,17-25,28-29,31H2,1-6H3,(H,61,73)(H,60,67,69)/b12-7+,32-9+/t33-,40-,43+,44-,45+,50+,56+,57+/m1/s1" 
A1ISB InChIKey         InChI                1.06  DQTRDKCUOMYFLR-CMCLVWGBSA-N                                                                                                                                                                                                                                                                                                                                                                                                          
A1ISB SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCn4cc(COCCOCCNc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c56)nn4)cc3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9"                                                                                                                                                                                                                                             
A1ISB SMILES           CACTVS               3.385 "CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCn4cc(COCCOCCNc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)nn4)cc3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9"                                                                                                                                                                                                                                                            
A1ISB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/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)COCCOCCNc7cccc8c7C(=O)N(C8=O)[C@@H]9CCC(=O)NC9=O)C)\C)OC)(NC(=O)O2)O"                                                                                                                                                                                                                                           
A1ISB SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)c5ccc(cc5)CCn6cc(nn6)COCCOCCNc7cccc8c7C(=O)N(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 
A1ISB "Create component" 2024-10-23 PDBE 
A1ISB "Modify name"      2024-11-04 PDBE 
A1ISB "Initial release"  2025-10-29 RCSB 
# 
