data_A1IZO
# 
_chem_comp.id                                    A1IZO 
_chem_comp.name                                  "sulfato-terphen[3]arene complex" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C57 H42 O48 S12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-23 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        1879.695 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZO 
_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        9I1O 
_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 
A1IZO C10  C1  C 0 1 Y N N N N N -3.945  17.483 28.702 -5.558  -0.546  -0.497 C10  A1IZO 1   
A1IZO C13  C2  C 0 1 Y N N N N N -2.591  16.866 28.745 -6.070  0.847   -0.533 C13  A1IZO 2   
A1IZO C14  C3  C 0 1 Y N N N N N -1.474  17.351 29.449 -7.208  1.203   0.183  C14  A1IZO 3   
A1IZO C15  C4  C 0 1 Y N N N N N -0.222  16.724 29.428 -7.662  2.514   0.155  C15  A1IZO 4   
A1IZO C16  C5  C 0 1 Y N N N N N -0.035  15.558 28.702 -6.968  3.473   -0.571 C16  A1IZO 5   
A1IZO C17  C6  C 0 1 Y N N N N N -1.081  14.973 28.000 -5.824  3.118   -1.280 C17  A1IZO 6   
A1IZO C18  C7  C 0 1 Y N N N N N -2.301  15.674 28.050 -5.379  1.809   -1.268 C18  A1IZO 7   
A1IZO C20  C8  C 0 1 N N N N N N -10.945 19.716 31.151 -0.797  -6.206  -1.687 C20  A1IZO 8   
A1IZO C21  C9  C 0 1 Y N N N N N -12.091 18.723 31.090 0.402   -6.274  -0.780 C21  A1IZO 9   
A1IZO C22  C10 C 0 1 Y N N N N N -2.086  13.696 26.122 -4.258  5.070   -1.177 C22  A1IZO 10  
A1IZO C23  C11 C 0 1 Y N N N N N -12.263 17.793 30.032 1.366   -5.290  -0.858 C23  A1IZO 11  
A1IZO C25  C12 C 0 1 Y N N N N N -14.219 16.863 30.943 2.652   -6.431  0.840  C25  A1IZO 12  
A1IZO C01  C13 C 0 1 Y N N N N N -10.158 19.869 29.858 -2.061  -5.918  -0.926 C01  A1IZO 13  
A1IZO C02  C14 C 0 1 Y N N N N N -10.637 20.529 28.720 -2.612  -6.919  -0.139 C02  A1IZO 14  
A1IZO C03  C15 C 0 1 Y N N N N N -9.855  20.627 27.564 -3.776  -6.672  0.572  C03  A1IZO 15  
A1IZO C04  C16 C 0 1 Y N N N N N -8.577  20.048 27.518 -4.392  -5.437  0.493  C04  A1IZO 16  
A1IZO C05  C17 C 0 1 Y N N N N N -8.009  19.358 28.602 -3.849  -4.438  -0.312 C05  A1IZO 17  
A1IZO C06  C18 C 0 1 Y N N N N N -8.868  19.313 29.737 -2.675  -4.688  -1.029 C06  A1IZO 18  
A1IZO C07  C19 C 0 1 Y N N N N N -6.661  18.733 28.638 -4.465  -3.090  -0.370 C07  A1IZO 19  
A1IZO C08  C20 C 0 1 Y N N N N N -6.042  18.126 27.523 -5.244  -2.617  0.684  C08  A1IZO 20  
A1IZO C09  C21 C 0 1 Y N N N N N -4.759  17.539 27.561 -5.791  -1.351  0.622  C09  A1IZO 21  
A1IZO C11  C22 C 0 1 Y N N N N N -4.565  18.088 29.812 -4.810  -1.040  -1.564 C11  A1IZO 22  
A1IZO C12  C23 C 0 1 Y N N N N N -5.840  18.673 29.776 -4.266  -2.305  -1.503 C12  A1IZO 23  
A1IZO C19  C24 C 0 1 N N N N N N -1.012  13.722 27.175 -5.087  4.172   -2.062 C19  A1IZO 24  
A1IZO C24  C25 C 0 1 Y N N N N N -13.295 16.831 29.880 2.496   -5.361  -0.038 C24  A1IZO 25  
A1IZO C26  C26 C 0 1 Y N N N N N -14.122 17.754 32.019 1.675   -7.413  0.902  C26  A1IZO 26  
A1IZO C27  C27 C 0 1 Y N N N N N -13.064 18.661 32.081 0.550   -7.344  0.088  C27  A1IZO 27  
A1IZO C28  C28 C 0 1 Y N N N N N -2.005  14.481 24.957 -4.891  5.965   -0.321 C28  A1IZO 28  
A1IZO C29  C29 C 0 1 Y N N N N N -3.004  14.474 23.991 -4.131  6.801   0.487  C29  A1IZO 29  
A1IZO C30  C30 C 0 1 Y N N N N N -4.146  13.693 24.199 -2.750  6.741   0.449  C30  A1IZO 30  
A1IZO C31  C31 C 0 1 Y N N N N N -4.335  12.889 25.321 -2.117  5.842   -0.407 C31  A1IZO 31  
A1IZO C32  C32 C 0 1 Y N N N N N -3.271  12.959 26.247 -2.881  5.013   -1.232 C32  A1IZO 32  
A1IZO C33  C33 C 0 1 Y N N N N N -5.534  12.093 25.540 -0.635  5.729   -0.442 C33  A1IZO 33  
A1IZO C34  C34 C 0 1 Y N N N N N -13.349 15.885 28.692 3.493   -4.261  -0.102 C34  A1IZO 34  
A1IZO C35  C35 C 0 1 Y N N N N N -12.213 15.502 27.950 4.642   -4.239  0.682  C35  A1IZO 35  
A1IZO C36  C36 C 0 1 Y N N N N N -12.250 14.621 26.843 5.512   -3.163  0.581  C36  A1IZO 36  
A1IZO C37  C37 C 0 1 Y N N N N N -13.422 14.011 26.366 5.231   -2.107  -0.286 C37  A1IZO 37  
A1IZO C38  C38 C 0 1 Y N N N N N -14.542 14.388 27.110 4.097   -2.156  -1.104 C38  A1IZO 38  
A1IZO C39  C39 C 0 1 Y N N N N N -14.505 15.268 28.201 3.234   -3.220  -0.996 C39  A1IZO 39  
A1IZO C40  C40 C 0 1 Y N N N N N -6.835  12.571 25.334 -0.085  4.778   -1.306 C40  A1IZO 40  
A1IZO C41  C41 C 0 1 Y N N N N N -7.991  11.837 25.562 1.277   4.599   -1.359 C41  A1IZO 41  
A1IZO C42  C42 C 0 1 Y N N N N N -7.992  10.522 26.019 2.111   5.366   -0.546 C42  A1IZO 42  
A1IZO C43  C43 C 0 1 Y N N N N N -6.688  10.047 26.241 1.567   6.343   0.286  C43  A1IZO 43  
A1IZO C44  C44 C 0 1 Y N N N N N -5.530  10.780 26.023 0.195   6.522   0.341  C44  A1IZO 44  
A1IZO C45  C45 C 0 1 Y N N N N N -13.467 13.079 25.193 6.070   -0.880  -0.366 C45  A1IZO 45  
A1IZO C46  C46 C 0 1 Y N N N N N -9.220  9.780  26.282 3.571   5.071   -0.549 C46  A1IZO 46  
A1IZO C47  C47 C 0 1 Y N N N N N -13.144 11.703 25.379 5.626   0.177   -1.161 C47  A1IZO 47  
A1IZO C48  C48 C 0 1 Y N N N N N -13.142 10.686 24.400 6.366   1.342   -1.234 C48  A1IZO 48  
A1IZO C49  C49 C 0 1 Y N N N N N -13.483 11.104 23.127 7.566   1.456   -0.541 C49  A1IZO 49  
A1IZO C50  C50 C 0 1 Y N N N N N -13.847 12.415 22.857 8.022   0.387   0.225  C50  A1IZO 50  
A1IZO C51  C51 C 0 1 Y N N N N N -13.834 13.363 23.873 7.280   -0.779  0.316  C51  A1IZO 51  
A1IZO C52  C52 C 0 1 Y N N N N N -9.393  9.004  27.412 4.463   5.852   0.179  C52  A1IZO 52  
A1IZO C53  C53 C 0 1 Y N N N N N -10.552 8.292  27.718 5.814   5.528   0.182  C53  A1IZO 53  
A1IZO C54  C54 C 0 1 Y N N N N N -11.626 8.395  26.855 6.270   4.427   -0.532 C54  A1IZO 54  
A1IZO C55  C55 C 0 1 Y N N N N N -11.576 9.146  25.690 5.378   3.662   -1.273 C55  A1IZO 55  
A1IZO C56  C56 C 0 1 Y N N N N N -10.370 9.827  25.458 4.033   3.988   -1.292 C56  A1IZO 56  
A1IZO C57  C57 C 0 1 N N N N N N -12.751 9.254  24.743 5.869   2.487   -2.077 C57  A1IZO 57  
A1IZO O58  O1  O 0 1 N N N N N N -15.307 16.007 30.985 3.754   -6.513  1.629  O58  A1IZO 58  
A1IZO O60  O2  O 0 1 N N N N N N -17.383 15.103 29.798 4.343   -8.358  0.284  O60  A1IZO 59  
A1IZO O61  O3  O 0 1 N N N N N N -16.743 17.253 29.259 5.532   -6.350  -0.049 O61  A1IZO 60  
A1IZO O62  O4  O 0 1 N N N N N N -17.571 16.771 31.498 5.891   -7.432  2.014  O62  A1IZO 61  
A1IZO O63  O5  O 0 1 N N N N N N -13.019 19.506 33.143 -0.395  -8.318  0.143  O63  A1IZO 62  
A1IZO O65  O6  O 0 1 N N N N N N -13.732 21.416 34.717 1.234   -9.860  0.867  O65  A1IZO 63  
A1IZO O66  O7  O 0 1 N N N N N N -15.358 20.406 33.337 -0.049  -8.781  2.524  O66  A1IZO 64  
A1IZO O67  O8  O 0 1 N N N N N N -13.613 21.728 32.378 -1.213  -10.292 1.139  O67  A1IZO 65  
A1IZO O68  O9  O 0 1 N N N N N N -5.086  13.724 23.216 -2.012  7.557   1.246  O68  A1IZO 66  
A1IZO O70  O10 O 0 1 N N N N N N -7.266  14.633 22.230 -0.604  5.918   2.402  O70  A1IZO 67  
A1IZO O71  O11 O 0 1 N N N N N N -6.149  15.961 23.755 -1.100  8.008   3.372  O71  A1IZO 68  
A1IZO O72  O12 O 0 1 N N N N N N -5.098  15.453 21.602 -2.852  6.259   3.026  O72  A1IZO 69  
A1IZO O73  O13 O 0 1 N N N N N N -0.905  15.247 24.723 -6.248  6.020   -0.275 O73  A1IZO 70  
A1IZO O75  O14 O 0 1 N N N N N N 0.709   13.417 24.453 -6.057  5.202   1.927  O75  A1IZO 71  
A1IZO O76  O15 O 0 1 N N N N N N 0.377   14.749 22.557 -6.514  7.499   1.660  O76  A1IZO 72  
A1IZO O77  O16 O 0 1 N N N N N N 1.430   15.729 24.420 -8.229  6.022   1.002  O77  A1IZO 73  
A1IZO O78  O17 O 0 1 N N N N N N -7.902  20.203 26.321 -5.528  -5.198  1.199  O78  A1IZO 74  
A1IZO O80  O18 O 0 1 N N N N N N -6.958  21.747 24.610 -6.607  -5.097  -0.895 O80  A1IZO 75  
A1IZO O81  O19 O 0 1 N N N N N N -5.378  20.625 25.893 -6.922  -7.045  0.394  O81  A1IZO 76  
A1IZO O82  O20 O 0 1 N N N N N N -6.715  22.238 26.977 -7.881  -5.072  1.255  O82  A1IZO 77  
A1IZO O83  O21 O 0 1 N N N N N N -1.532  18.504 30.154 -7.876  0.268   0.908  O83  A1IZO 78  
A1IZO O85  O22 O 0 1 N N N N N N -1.430  20.932 30.650 -9.703  0.702   -0.517 O85  A1IZO 79  
A1IZO O86  O23 O 0 1 N N N N N N 0.286   20.125 29.278 -8.487  -1.283  -0.887 O86  A1IZO 80  
A1IZO O87  O24 O 0 1 N N N N N N -1.871  20.194 28.365 -9.718  -1.187  1.121  O87  A1IZO 81  
A1IZO O88  O25 O 0 1 N N N N N N -11.869 21.111 28.675 -2.013  -8.136  -0.065 O88  A1IZO 82  
A1IZO O90  O26 O 0 1 N N N N N N -12.025 22.967 26.935 -3.954  -9.064  -1.030 O90  A1IZO 83  
A1IZO O91  O27 O 0 1 N N N N N N -11.373 23.596 29.065 -2.124  -8.654  -2.458 O91  A1IZO 84  
A1IZO O92  O28 O 0 1 N N N N N N -13.628 22.764 28.676 -1.819  -10.351 -0.850 O92  A1IZO 85  
A1IZO O93  O29 O 0 1 N N N N N N 1.194   14.986 28.747 -7.405  4.759   -0.588 O93  A1IZO 86  
A1IZO O95  O30 O 0 1 N N N N N N 1.967   14.624 31.166 -9.774  4.402   -1.105 O95  A1IZO 87  
A1IZO O96  O31 O 0 1 N N N N N N 0.754   12.970 30.052 -8.699  6.436   -1.622 O96  A1IZO 88  
A1IZO O97  O32 O 0 1 N N N N N N 2.988   13.506 29.339 -8.124  4.300   -2.785 O97  A1IZO 89  
A1IZO O98  O33 O 0 1 N N N N N N -8.376  8.893  28.295 4.016   6.925   0.882  O98  A1IZO 90  
A1IZO OA0  O34 O 0 1 N N N N N N -7.290  6.848  27.518 5.397   8.193   -0.547 OA0  A1IZO 91  
A1IZO OA1  O35 O 0 1 N N N N N N -6.330  7.875  29.384 3.071   8.292   -0.919 OA1  A1IZO 92  
A1IZO OA2  O36 O 0 1 N N N N N N -8.510  6.869  29.582 3.838   9.267   1.085  OA2  A1IZO 93  
A1IZO OA3  O37 O 0 1 N N N N N N -12.732 7.701  27.157 7.589   4.099   -0.505 OA3  A1IZO 94  
A1IZO OA5  O38 O 0 1 N N N N N N -12.715 6.030  25.253 7.555   3.006   1.688  OA5  A1IZO 95  
A1IZO OA6  O39 O 0 1 N N N N N N -14.360 5.826  26.917 9.570   3.762   0.727  OA6  A1IZO 96  
A1IZO OA7  O40 O 0 1 N N N N N N -12.054 5.447  27.442 7.789   5.343   1.487  OA7  A1IZO 97  
A1IZO OA8  O41 O 0 1 N N N N N N -13.569 10.224 22.114 8.289   2.604   -0.611 OA8  A1IZO 98  
A1IZO OAA  O42 O 0 1 N N N N N N -14.717 8.396  20.751 8.700   2.630   -3.026 OAA  A1IZO 99  
A1IZO OAB  O43 O 0 1 N N N N N N -15.922 10.331 21.289 10.095  3.805   -1.534 OAB  A1IZO 100 
A1IZO OAC  O44 O 0 1 N N N N N N -15.279 8.791  23.007 10.006  1.308   -1.576 OAC  A1IZO 101 
A1IZO OAD  O45 O 0 1 N N N N N N -14.169 14.635 23.478 7.730   -1.818  1.066  OAD  A1IZO 102 
A1IZO OAF  O46 O 0 1 N N N N N N -13.650 16.978 22.589 10.035  -1.959  0.247  OAF  A1IZO 103 
A1IZO OAG  O47 O 0 1 N N N N N N -11.841 15.528 22.740 8.959   -3.825  1.205  OAG  A1IZO 104 
A1IZO OAH  O48 O 0 1 N N N N N N -13.510 15.052 21.133 8.239   -2.861  -0.986 OAH  A1IZO 105 
A1IZO S59  S1  S 0 1 N N N N N N -16.878 16.325 30.359 4.914   -7.268  0.995  S59  A1IZO 106 
A1IZO S64  S2  S 0 1 N N N N N N -13.997 20.864 33.413 -0.089  -9.422  1.145  S64  A1IZO 107 
A1IZO S69  S3  S 0 1 N N N N N N -5.965  15.079 22.644 -1.690  6.964   2.610  S69  A1IZO 108 
A1IZO S74  S4  S 0 1 N N N N N N 0.512   14.763 23.992 -6.817  6.103   1.134  S74  A1IZO 109 
A1IZO S79  S5  S 0 1 N N N N N N -6.653  21.296 25.937 -6.808  -5.529  0.444  S79  A1IZO 110 
A1IZO S84  S6  S 0 1 N N N N N N -1.129  20.054 29.557 -9.056  -0.356  0.177  S84  A1IZO 111 
A1IZO S89  S7  S 0 1 N N N N N N -12.267 22.723 28.338 -2.536  -9.145  -1.078 S89  A1IZO 112 
A1IZO S94  S8  S 0 1 N N N N N N 1.775   13.960 29.898 -8.488  5.031   -1.622 S94  A1IZO 113 
A1IZO S99  S9  S 0 1 N N N N N N -7.582  7.515  28.755 4.158   8.250   0.146  S99  A1IZO 114 
A1IZO SA4  S10 S 0 1 N N N N N N -12.996 6.147  26.673 8.205   4.124   0.886  SA4  A1IZO 115 
A1IZO SA9  S11 S 0 1 N N N N N N -14.965 9.372  21.779 9.384   2.582   -1.668 SA9  A1IZO 116 
A1IZO SAE  S12 S 0 1 N N N N N N -13.242 15.614 22.388 8.720   -2.720  0.344  SAE  A1IZO 117 
A1IZO H151 H1  H 0 0 N N N N N N 0.602   17.151 29.980 -8.555  2.788   0.697  H151 A1IZO 118 
A1IZO H181 H2  H 0 0 N N N N N N -3.116  15.245 27.486 -4.497  1.533   -1.827 H181 A1IZO 119 
A1IZO H202 H3  H 0 0 N N N N N N -10.249 19.387 31.937 -0.639  -5.419  -2.424 H202 A1IZO 120 
A1IZO H201 H4  H 0 0 N N N N N N -11.359 20.700 31.417 -0.904  -7.159  -2.205 H201 A1IZO 121 
A1IZO H231 H5  H 0 0 N N N N N N -11.520 17.821 29.249 1.248   -4.469  -1.549 H231 A1IZO 122 
A1IZO H031 H6  H 0 0 N N N N N N -10.237 21.152 26.701 -4.204  -7.448  1.190  H031 A1IZO 123 
A1IZO H061 H7  H 0 0 N N N N N N -8.488  18.794 30.604 -2.253  -3.922  -1.661 H061 A1IZO 124 
A1IZO H081 H8  H 0 0 N N N N N N -6.581  18.110 26.588 -5.420  -3.240  1.548  H081 A1IZO 125 
A1IZO H091 H9  H 0 0 N N N N N N -4.378  17.103 26.649 -6.396  -0.983  1.437  H091 A1IZO 126 
A1IZO H111 H10 H 0 0 N N N N N N -4.027  18.103 30.748 -4.655  -0.429  -2.441 H111 A1IZO 127 
A1IZO H121 H11 H 0 0 N N N N N N -6.217  19.109 30.689 -3.687  -2.685  -2.332 H121 A1IZO 128 
A1IZO H192 H12 H 0 0 N N N N N N -0.029  13.671 26.684 -4.431  3.683   -2.783 H192 A1IZO 129 
A1IZO H191 H13 H 0 0 N N N N N N -1.138  12.851 27.835 -5.811  4.781   -2.604 H191 A1IZO 130 
A1IZO H261 H14 H 0 0 N N N N N N -14.867 17.739 32.801 1.788   -8.238  1.589  H261 A1IZO 131 
A1IZO H291 H15 H 0 0 N N N N N N -2.900  15.063 23.092 -4.621  7.501   1.147  H291 A1IZO 132 
A1IZO H321 H16 H 0 0 N N N N N N -3.383  12.380 27.152 -2.395  4.328   -1.911 H321 A1IZO 133 
A1IZO H351 H17 H 0 0 N N N N N N -11.256 15.906 28.245 4.855   -5.051  1.361  H351 A1IZO 134 
A1IZO H361 H18 H 0 0 N N N N N N -11.322 14.405 26.335 6.415   -3.145  1.174  H361 A1IZO 135 
A1IZO H381 H19 H 0 0 N N N N N N -15.499 13.975 26.827 3.898   -1.360  -1.806 H381 A1IZO 136 
A1IZO H391 H20 H 0 0 N N N N N N -15.438 15.486 28.699 2.352   -3.260  -1.618 H391 A1IZO 137 
A1IZO H401 H21 H 0 0 N N N N N N -6.946  13.582 24.972 -0.731  4.183   -1.934 H401 A1IZO 138 
A1IZO H411 H22 H 0 0 N N N N N N -8.942  12.312 25.374 1.700   3.865   -2.029 H411 A1IZO 139 
A1IZO H431 H23 H 0 0 N N N N N N -6.579  9.037  26.608 2.216   6.962   0.887  H431 A1IZO 140 
A1IZO H441 H24 H 0 0 N N N N N N -4.579  10.314 26.237 -0.228  7.275   0.990  H441 A1IZO 141 
A1IZO H471 H25 H 0 0 N N N N N N -12.870 11.405 26.380 4.706   0.085   -1.719 H471 A1IZO 142 
A1IZO H501 H26 H 0 0 N N N N N N -14.141 12.699 21.857 8.961   0.467   0.752  H501 A1IZO 143 
A1IZO H531 H27 H 0 0 N N N N N N -10.609 7.677  28.604 6.511   6.134   0.742  H531 A1IZO 144 
A1IZO H561 H28 H 0 0 N N N N N N -10.315 10.442 24.572 3.343   3.403   -1.882 H561 A1IZO 145 
A1IZO H571 H29 H 0 0 N N N N N N -13.617 8.761  25.209 6.681   2.822   -2.724 H571 A1IZO 146 
A1IZO H572 H30 H 0 0 N N N N N N -12.492 8.733  23.809 5.053   2.129   -2.705 H572 A1IZO 147 
A1IZO H1   H31 H 0 1 N N N N N N -17.017 16.831 28.453 6.286   -6.737  -0.516 H1   A1IZO 148 
A1IZO H2   H32 H 0 1 N N N N N N -15.793 20.566 34.166 0.065   -9.411  3.248  H2   A1IZO 149 
A1IZO H3   H33 H 0 1 N N N N N N -7.928  15.026 22.787 -0.324  5.475   3.214  H3   A1IZO 150 
A1IZO H4   H34 H 0 1 N N N N N N 0.448   13.856 22.240 -6.901  7.686   2.526  H4   A1IZO 151 
A1IZO H5   H35 H 0 1 N N N N N N -5.043  20.639 25.004 -7.708  -7.366  -0.068 H5   A1IZO 152 
A1IZO H6   H36 H 0 1 N N N N N N 0.697   20.735 29.879 -9.159  -1.736  -1.415 H6   A1IZO 153 
A1IZO H7   H37 H 0 1 N N N N N N -10.857 24.105 28.450 -2.473  -9.186  -3.186 H7   A1IZO 154 
A1IZO H8   H38 H 0 1 N N N N N N 1.375   14.254 31.810 -10.513 4.452   -1.725 H8   A1IZO 155 
A1IZO H9   H39 H 0 1 N N N N N N -5.607  7.589  28.838 3.072   9.100   -1.450 H9   A1IZO 156 
A1IZO H10  H40 H 0 1 N N N N N N -13.503 5.764  24.795 7.931   2.884   2.570  H10  A1IZO 157 
A1IZO H11  H41 H 0 1 N N N N N N -12.911 17.487 22.900 10.740  -2.448  -0.200 H11  A1IZO 158 
A1IZO H12  H42 H 0 1 N N N N N N -15.238 8.604  19.984 9.311   2.697   -3.772 H12  A1IZO 159 
# 
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 
A1IZO S59 O60  DOUB N N 1   
A1IZO S59 O61  SING N N 2   
A1IZO S59 O62  DOUB N N 3   
A1IZO O58 S59  SING N N 4   
A1IZO C25 O58  SING N N 5   
A1IZO S64 O65  DOUB N N 6   
A1IZO S64 O66  SING N N 7   
A1IZO S64 O67  DOUB N N 8   
A1IZO O63 S64  SING N N 9   
A1IZO C27 O63  SING N N 10  
A1IZO S69 O70  SING N N 11  
A1IZO S69 O71  DOUB N N 12  
A1IZO S69 O72  DOUB N N 13  
A1IZO O68 S69  SING N N 14  
A1IZO C30 O68  SING N N 15  
A1IZO S74 O75  DOUB N N 16  
A1IZO S74 O76  SING N N 17  
A1IZO S74 O77  DOUB N N 18  
A1IZO O73 S74  SING N N 19  
A1IZO C28 O73  SING N N 20  
A1IZO S79 O80  DOUB N N 21  
A1IZO S79 O81  SING N N 22  
A1IZO S79 O82  DOUB N N 23  
A1IZO O78 S79  SING N N 24  
A1IZO C04 O78  SING N N 25  
A1IZO S84 O85  DOUB N N 26  
A1IZO S84 O86  SING N N 27  
A1IZO S84 O87  DOUB N N 28  
A1IZO O83 S84  SING N N 29  
A1IZO C14 O83  SING N N 30  
A1IZO S89 O90  DOUB N N 31  
A1IZO S89 O91  SING N N 32  
A1IZO S89 O92  DOUB N N 33  
A1IZO O88 S89  SING N N 34  
A1IZO C02 O88  SING N N 35  
A1IZO S94 O95  SING N N 36  
A1IZO S94 O96  DOUB N N 37  
A1IZO S94 O97  DOUB N N 38  
A1IZO O93 S94  SING N N 39  
A1IZO C16 O93  SING N N 40  
A1IZO S99 OA0  DOUB N N 41  
A1IZO S99 OA1  SING N N 42  
A1IZO S99 OA2  DOUB N N 43  
A1IZO O98 S99  SING N N 44  
A1IZO C52 O98  SING N N 45  
A1IZO SA4 OA5  SING N N 46  
A1IZO SA4 OA6  DOUB N N 47  
A1IZO SA4 OA7  DOUB N N 48  
A1IZO OA3 SA4  SING N N 49  
A1IZO C54 OA3  SING N N 50  
A1IZO SA9 OAA  SING N N 51  
A1IZO SA9 OAB  DOUB N N 52  
A1IZO SA9 OAC  DOUB N N 53  
A1IZO OA8 SA9  SING N N 54  
A1IZO C49 OA8  SING N N 55  
A1IZO SAE OAF  SING N N 56  
A1IZO SAE OAG  DOUB N N 57  
A1IZO SAE OAH  DOUB N N 58  
A1IZO OAD SAE  SING N N 59  
A1IZO C51 OAD  SING N N 60  
A1IZO C01 C02  DOUB Y N 61  
A1IZO C02 C03  SING Y N 62  
A1IZO C03 C04  DOUB Y N 63  
A1IZO C04 C05  SING Y N 64  
A1IZO C05 C06  DOUB Y N 65  
A1IZO C06 C01  SING Y N 66  
A1IZO C05 C07  SING N N 67  
A1IZO C07 C08  DOUB Y N 68  
A1IZO C08 C09  SING Y N 69  
A1IZO C09 C10  DOUB Y N 70  
A1IZO C10 C11  SING Y N 71  
A1IZO C11 C12  DOUB Y N 72  
A1IZO C12 C07  SING Y N 73  
A1IZO C10 C13  SING N N 74  
A1IZO C13 C14  DOUB Y N 75  
A1IZO C14 C15  SING Y N 76  
A1IZO C15 C16  DOUB Y N 77  
A1IZO C16 C17  SING Y N 78  
A1IZO C17 C18  DOUB Y N 79  
A1IZO C18 C13  SING Y N 80  
A1IZO C17 C19  SING N N 81  
A1IZO C01 C20  SING N N 82  
A1IZO C20 C21  SING N N 83  
A1IZO C19 C22  SING N N 84  
A1IZO C21 C23  DOUB Y N 85  
A1IZO C23 C24  SING Y N 86  
A1IZO C24 C25  DOUB Y N 87  
A1IZO C25 C26  SING Y N 88  
A1IZO C26 C27  DOUB Y N 89  
A1IZO C27 C21  SING Y N 90  
A1IZO C22 C28  DOUB Y N 91  
A1IZO C28 C29  SING Y N 92  
A1IZO C29 C30  DOUB Y N 93  
A1IZO C30 C31  SING Y N 94  
A1IZO C31 C32  DOUB Y N 95  
A1IZO C32 C22  SING Y N 96  
A1IZO C31 C33  SING N N 97  
A1IZO C24 C34  SING N N 98  
A1IZO C34 C35  DOUB Y N 99  
A1IZO C35 C36  SING Y N 100 
A1IZO C36 C37  DOUB Y N 101 
A1IZO C37 C38  SING Y N 102 
A1IZO C38 C39  DOUB Y N 103 
A1IZO C39 C34  SING Y N 104 
A1IZO C33 C40  DOUB Y N 105 
A1IZO C40 C41  SING Y N 106 
A1IZO C41 C42  DOUB Y N 107 
A1IZO C42 C43  SING Y N 108 
A1IZO C43 C44  DOUB Y N 109 
A1IZO C44 C33  SING Y N 110 
A1IZO C37 C45  SING N N 111 
A1IZO C42 C46  SING N N 112 
A1IZO C45 C47  DOUB Y N 113 
A1IZO C47 C48  SING Y N 114 
A1IZO C48 C49  DOUB Y N 115 
A1IZO C49 C50  SING Y N 116 
A1IZO C50 C51  DOUB Y N 117 
A1IZO C51 C45  SING Y N 118 
A1IZO C46 C52  DOUB Y N 119 
A1IZO C52 C53  SING Y N 120 
A1IZO C53 C54  DOUB Y N 121 
A1IZO C54 C55  SING Y N 122 
A1IZO C55 C56  DOUB Y N 123 
A1IZO C56 C46  SING Y N 124 
A1IZO C48 C57  SING N N 125 
A1IZO C55 C57  SING N N 126 
A1IZO C15 H151 SING N N 127 
A1IZO C18 H181 SING N N 128 
A1IZO C20 H202 SING N N 129 
A1IZO C20 H201 SING N N 130 
A1IZO C23 H231 SING N N 131 
A1IZO C03 H031 SING N N 132 
A1IZO C06 H061 SING N N 133 
A1IZO C08 H081 SING N N 134 
A1IZO C09 H091 SING N N 135 
A1IZO C11 H111 SING N N 136 
A1IZO C12 H121 SING N N 137 
A1IZO C19 H192 SING N N 138 
A1IZO C19 H191 SING N N 139 
A1IZO C26 H261 SING N N 140 
A1IZO C29 H291 SING N N 141 
A1IZO C32 H321 SING N N 142 
A1IZO C35 H351 SING N N 143 
A1IZO C36 H361 SING N N 144 
A1IZO C38 H381 SING N N 145 
A1IZO C39 H391 SING N N 146 
A1IZO C40 H401 SING N N 147 
A1IZO C41 H411 SING N N 148 
A1IZO C43 H431 SING N N 149 
A1IZO C44 H441 SING N N 150 
A1IZO C47 H471 SING N N 151 
A1IZO C50 H501 SING N N 152 
A1IZO C53 H531 SING N N 153 
A1IZO C56 H561 SING N N 154 
A1IZO C57 H571 SING N N 155 
A1IZO C57 H572 SING N N 156 
A1IZO O61 H1   SING N N 157 
A1IZO O66 H2   SING N N 158 
A1IZO O70 H3   SING N N 159 
A1IZO O76 H4   SING N N 160 
A1IZO O81 H5   SING N N 161 
A1IZO O86 H6   SING N N 162 
A1IZO O91 H7   SING N N 163 
A1IZO O95 H8   SING N N 164 
A1IZO OA1 H9   SING N N 165 
A1IZO OA5 H10  SING N N 166 
A1IZO OAF H11  SING N N 167 
A1IZO OAA H12  SING N N 168 
# 
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 
A1IZO InChI            InChI                1.06  "InChI=1S/C57H42O48S12/c58-106(59,60)94-46-22-52(100-112(76,77)78)40-16-34(46)13-36-18-42(54(102-114(82,83)84)24-48(36)96-108(64,65)66)30-5-7-32(8-6-30)44-20-38(50(98-110(70,71)72)26-56(44)104-116(88,89)90)15-39-21-45(57(105-117(91,92)93)27-51(39)99-111(73,74)75)33-11-9-31(10-12-33)43-19-37(49(97-109(67,68)69)25-55(43)103-115(85,86)87)14-35-17-41(29-2-1-28(40)3-4-29)53(101-113(79,80)81)23-47(35)95-107(61,62)63/h1-12,16-27H,13-15H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)" 
A1IZO InChIKey         InChI                1.06  LVXLICATRYFFND-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
A1IZO SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)Oc1cc(O[S](O)(=O)=O)c2cc1Cc3cc(c(O[S](O)(=O)=O)cc3O[S](O)(=O)=O)c4ccc(cc4)c5cc(Cc6cc(c(O[S](O)(=O)=O)cc6O[S](O)(=O)=O)c7ccc(cc7)c8cc(Cc9cc(c(O[S](O)(=O)=O)cc9O[S](O)(=O)=O)c%10ccc2cc%10)c(O[S](O)(=O)=O)cc8O[S](O)(=O)=O)c(O[S](O)(=O)=O)cc5O[S](O)(=O)=O"                                                                                                                                                                                                                                                                                                                            
A1IZO SMILES           CACTVS               3.385 "O[S](=O)(=O)Oc1cc(O[S](O)(=O)=O)c2cc1Cc3cc(c(O[S](O)(=O)=O)cc3O[S](O)(=O)=O)c4ccc(cc4)c5cc(Cc6cc(c(O[S](O)(=O)=O)cc6O[S](O)(=O)=O)c7ccc(cc7)c8cc(Cc9cc(c(O[S](O)(=O)=O)cc9O[S](O)(=O)=O)c%10ccc2cc%10)c(O[S](O)(=O)=O)cc8O[S](O)(=O)=O)c(O[S](O)(=O)=O)cc5O[S](O)(=O)=O"                                                                                                                                                                                                                                                                                                                            
A1IZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc-2ccc1-c3cc(c(cc3OS(=O)(=O)O)OS(=O)(=O)O)Cc4cc(c(cc4OS(=O)(=O)O)OS(=O)(=O)O)-c5ccc(cc5)-c6cc(c(cc6OS(=O)(=O)O)OS(=O)(=O)O)Cc7cc(c(cc7OS(=O)(=O)O)OS(=O)(=O)O)-c8ccc(cc8)-c9cc(c(cc9OS(=O)(=O)O)OS(=O)(=O)O)Cc1cc2c(cc1OS(=O)(=O)O)OS(=O)(=O)O"                                                                                                                                                                                                                                                                                                                                                  
A1IZO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc-2ccc1-c3cc(c(cc3OS(=O)(=O)O)OS(=O)(=O)O)Cc4cc(c(cc4OS(=O)(=O)O)OS(=O)(=O)O)-c5ccc(cc5)-c6cc(c(cc6OS(=O)(=O)O)OS(=O)(=O)O)Cc7cc(c(cc7OS(=O)(=O)O)OS(=O)(=O)O)-c8ccc(cc8)-c9cc(c(cc9OS(=O)(=O)O)OS(=O)(=O)O)Cc1cc2c(cc1OS(=O)(=O)O)OS(=O)(=O)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 
A1IZO "Create component"   2025-01-23 PDBE 
A1IZO "Other modification" 2025-01-30 PDBE 
A1IZO "Initial release"    2025-07-02 RCSB 
# 
