data_A1ALI
# 
_chem_comp.id                                    A1ALI 
_chem_comp.name                                  
;4,4',4'',4'''-{carbonylbis[azanediylbenzene-5,1,3-triylbis(carbonylazanediyl)]}tetra(benzene-1,3-disulfonic acid)
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H32 N6 O29 S8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        1329.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALI 
_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        9B95 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1ALI C10  C1  C 0 1 Y N N N N N 116.665 111.078 107.956 4.559   -0.143 1.482  C10  A1ALI 1   
A1ALI C15  C2  C 0 1 Y N N N N N 113.740 109.239 112.046 8.380   -3.626 1.042  C15  A1ALI 2   
A1ALI C17  C3  C 0 1 Y N N N N N 113.952 107.585 113.786 9.828   -5.055 -0.221 C17  A1ALI 3   
A1ALI C22  C4  C 0 1 Y N N N N N 115.236 107.257 113.315 8.788   -5.356 -1.081 C22  A1ALI 4   
A1ALI C03  C5  C 0 1 Y N N N N N 119.374 112.618 100.517 1.755   6.452  3.313  C03  A1ALI 5   
A1ALI C04  C6  C 0 1 Y N N N N N 118.537 113.502 101.154 2.971   5.795  3.355  C04  A1ALI 6   
A1ALI C05  C7  C 0 1 Y N N N N N 118.166 113.252 102.471 3.059   4.475  2.958  C05  A1ALI 7   
A1ALI C06  C8  C 0 1 Y N N N N N 118.596 112.138 103.155 1.924   3.808  2.517  C06  A1ALI 8   
A1ALI C08  C9  C 0 1 N N N N N N 117.890 111.138 105.623 3.200   1.840  2.120  C08  A1ALI 9   
A1ALI C09  C10 C 0 1 Y N N N N N 117.245 111.788 106.895 3.310   0.466  1.587  C09  A1ALI 10  
A1ALI C11  C11 C 0 1 Y N N N N N 116.118 111.790 109.007 4.660   -1.436 0.974  C11  A1ALI 11  
A1ALI C12  C12 C 0 1 N N N N N N 115.483 111.059 110.228 5.983   -2.086 0.860  C12  A1ALI 12  
A1ALI C14  C13 C 0 1 Y N N N N N 115.029 108.916 111.568 7.337   -3.917 0.173  C14  A1ALI 13  
A1ALI C16  C14 C 0 1 Y N N N N N 113.211 108.574 113.149 9.623   -4.195 0.843  C16  A1ALI 14  
A1ALI C23  C15 C 0 1 Y N N N N N 115.768 107.926 112.209 7.545   -4.786 -0.891 C23  A1ALI 15  
A1ALI C29  C16 C 0 1 Y N N N N N 116.125 113.208 109.011 3.510   -2.118 0.572  C29  A1ALI 16  
A1ALI C30  C17 C 0 1 Y N N N N N 116.681 113.894 107.948 2.268   -1.509 0.678  C30  A1ALI 17  
A1ALI C32  C18 C 0 1 N N N N N N 116.046 116.370 108.657 -0.016  -1.515 0.011  C32  A1ALI 18  
A1ALI C34  C19 C 0 1 Y N N N N N 115.821 118.957 108.882 -2.303  -1.477 -0.647 C34  A1ALI 19  
A1ALI C35  C20 C 0 1 Y N N N N N 116.152 120.156 108.262 -2.194  -0.183 -1.135 C35  A1ALI 20  
A1ALI C36  C21 C 0 1 Y N N N N N 115.702 121.365 108.771 -3.340  0.523  -1.507 C36  A1ALI 21  
A1ALI C37  C22 C 0 1 N N N N N N 116.081 122.676 108.054 -3.223  1.902  -2.026 C37  A1ALI 22  
A1ALI C39  C23 C 0 1 Y N N N N N 117.149 124.944 108.044 -1.908  3.819  -2.528 C39  A1ALI 23  
A1ALI C40  C24 C 0 1 Y N N N N N 118.400 125.080 107.466 -3.052  4.544  -2.835 C40  A1ALI 24  
A1ALI C41  C25 C 0 1 Y N N N N N 118.723 126.232 106.787 -2.946  5.865  -3.224 C41  A1ALI 25  
A1ALI C42  C26 C 0 1 Y N N N N N 117.782 127.271 106.679 -1.704  6.466  -3.309 C42  A1ALI 26  
A1ALI C47  C27 C 0 1 Y N N N N N 116.542 127.136 107.251 -0.562  5.746  -3.004 C47  A1ALI 27  
A1ALI C48  C28 C 0 1 Y N N N N N 116.216 125.975 107.936 -0.661  4.427  -2.608 C48  A1ALI 28  
A1ALI C54  C29 C 0 1 Y N N N N N 114.913 121.381 109.914 -4.593  -0.074 -1.388 C54  A1ALI 29  
A1ALI C55  C30 C 0 1 Y N N N N N 114.579 120.187 110.533 -4.699  -1.374 -0.897 C55  A1ALI 30  
A1ALI C56  C31 C 0 1 N N N N N N 113.703 120.217 111.810 -6.027  -2.011 -0.770 C56  A1ALI 31  
A1ALI C58  C32 C 0 1 Y N N N N N 112.516 118.964 113.728 -7.388  -3.841 -0.095 C58  A1ALI 32  
A1ALI C59  C33 C 0 1 Y N N N N N 111.340 119.684 113.770 -8.471  -3.426 -0.859 C59  A1ALI 33  
A1ALI C60  C34 C 0 1 Y N N N N N 110.573 119.694 114.925 -9.714  -3.993 -0.658 C60  A1ALI 34  
A1ALI C61  C35 C 0 1 Y N N N N N 110.986 118.969 116.036 -9.881  -4.974 0.302  C61  A1ALI 35  
A1ALI C66  C36 C 0 1 Y N N N N N 112.157 118.253 115.999 -8.805  -5.390 1.064  C66  A1ALI 36  
A1ALI C67  C37 C 0 1 Y N N N N N 112.928 118.247 114.842 -7.558  -4.831 0.865  C67  A1ALI 37  
A1ALI C73  C38 C 0 1 Y N N N N N 115.037 118.971 110.024 -3.549  -2.076 -0.532 C73  A1ALI 38  
A1ALI C75  C39 C 0 1 Y N N N N N 117.235 113.177 106.899 2.164   -0.224 1.188  C75  A1ALI 39  
A1ALI C77  C40 C 0 1 Y N N N N N 119.473 111.240 102.510 0.704   4.471  2.476  C77  A1ALI 40  
A1ALI C82  C41 C 0 1 Y N N N N N 119.834 111.491 101.191 0.622   5.789  2.879  C82  A1ALI 41  
A1ALI N07  N1  N 0 1 N N N N N N 118.073 112.125 104.530 2.009   2.472  2.114  N07  A1ALI 42  
A1ALI N13  N2  N 0 1 N N N N N N 115.615 109.611 110.402 6.079   -3.338 0.369  N13  A1ALI 43  
A1ALI N31  N3  N 0 1 N N N N N N 116.747 115.354 107.843 1.117   -2.196 0.274  N31  A1ALI 44  
A1ALI N33  N4  N 0 1 N N N N N N 116.336 117.747 108.289 -1.152  -2.182 -0.274 N33  A1ALI 45  
A1ALI N38  N5  N 0 1 N N N N N N 116.811 123.728 108.758 -2.011  2.482  -2.133 N38  A1ALI 46  
A1ALI N57  N6  N 0 1 N N N N N N 113.350 118.950 112.502 -6.128  -3.269 -0.296 N57  A1ALI 47  
A1ALI O01  O1  O 0 1 N N N N N N 121.034 112.134 98.345  2.951   8.684  3.672  O01  A1ALI 48  
A1ALI O19  O2  O 0 1 N N N N N N 112.451 105.490 114.818 11.486  -6.124 -1.848 O19  A1ALI 49  
A1ALI O20  O3  O 0 1 N N N N N N 112.403 107.657 116.069 12.352  -4.924 0.166  O20  A1ALI 50  
A1ALI O21  O4  O 0 1 N N N N N N 114.335 106.072 116.074 11.437  -7.092 0.301  O21  A1ALI 51  
A1ALI O25  O5  O 0 1 N N N N N N 118.404 108.661 111.721 5.657   -6.380 -1.546 O25  A1ALI 52  
A1ALI O26  O6  O 0 1 N N N N N N 117.979 106.267 112.334 5.475   -3.960 -2.145 O26  A1ALI 53  
A1ALI O27  O7  O 0 1 N N N N N N 117.449 107.272 110.108 6.844   -5.448 -3.356 O27  A1ALI 54  
A1ALI O28  O8  O 0 1 N N N N N N 114.902 111.703 111.009 6.984   -1.492 1.211  O28  A1ALI 55  
A1ALI O44  O9  O 0 1 N N N N N N 117.726 130.029 106.524 -0.261  8.316  -4.325 O44  A1ALI 56  
A1ALI O45  O10 O 0 1 N N N N N N 117.654 128.751 104.384 -2.746  8.440  -4.555 O45  A1ALI 57  
A1ALI O46  O11 O 0 1 N N N N N N 119.700 129.028 105.767 -1.648  9.000  -2.546 O46  A1ALI 58  
A1ALI O50  O12 O 0 1 N N N N N N 113.593 125.204 107.721 1.013   3.693  -0.821 O50  A1ALI 59  
A1ALI O51  O13 O 0 1 N N N N N N 114.666 124.986 109.947 0.641   2.237  -2.818 O51  A1ALI 60  
A1ALI O52  O14 O 0 1 N N N N N N 113.951 127.147 108.950 1.957   4.190  -2.924 O52  A1ALI 61  
A1ALI O53  O15 O 0 1 N N N N N N 115.780 122.831 106.920 -4.220  2.513  -2.358 O53  A1ALI 62  
A1ALI O63  O16 O 0 1 N N N N N N 110.495 117.978 118.552 -11.471 -6.205 1.882  O63  A1ALI 63  
A1ALI O64  O17 O 0 1 N N N N N N 108.536 118.771 117.221 -12.419 -4.748 0.085  O64  A1ALI 64  
A1ALI O65  O18 O 0 1 N N N N N N 110.209 120.283 118.295 -11.569 -6.899 -0.369 O65  A1ALI 65  
A1ALI O69  O19 O 0 1 N N N N N N 114.511 116.325 115.928 -5.681  -6.535 1.200  O69  A1ALI 66  
A1ALI O70  O20 O 0 1 N N N N N N 115.644 118.231 114.809 -5.394  -4.213 2.079  O70  A1ALI 67  
A1ALI O71  O21 O 0 1 N N N N N N 114.493 116.380 113.590 -6.732  -5.810 3.182  O71  A1ALI 68  
A1ALI O72  O22 O 0 1 N N N N N N 113.334 121.255 112.228 -7.027  -1.401 -1.093 O72  A1ALI 69  
A1ALI O74  O23 O 0 1 N N N N N N 115.317 116.077 109.527 -0.014  -0.299 0.031  O74  A1ALI 70  
A1ALI O76  O24 O 0 1 N N N N N N 118.170 109.983 105.580 4.182   2.401  2.564  O76  A1ALI 71  
A1ALI O79  O25 O 0 1 N N N N N N 119.102 108.686 103.544 -0.826  3.867  0.518  O79  A1ALI 72  
A1ALI O80  O26 O 0 1 N N N N N N 121.210 109.140 102.297 -0.688  2.326  2.481  O80  A1ALI 73  
A1ALI O81  O27 O 0 1 N N N N N N 120.750 109.969 104.599 -1.939  4.323  2.546  O81  A1ALI 74  
A1ALI O83  O28 O 0 1 N N N N N N 120.112 114.448 98.609  0.500   8.676  3.181  O83  A1ALI 75  
A1ALI O84  O29 O 0 1 N N N N N N 118.768 112.480 97.837  1.349   8.139  5.314  O84  A1ALI 76  
A1ALI S02  S1  S 0 1 N N N N N N 119.851 112.963 98.781  1.648   8.136  3.821  S02  A1ALI 77  
A1ALI S18  S2  S 0 1 N N N N N N 113.250 106.706 115.241 11.414  -5.780 -0.471 S18  A1ALI 78  
A1ALI S24  S3  S 0 1 N N N N N N 117.452 107.491 111.596 6.225   -5.158 -1.997 S24  A1ALI 79  
A1ALI S43  S4  S 0 1 N N N N N N 118.208 128.798 105.780 -1.573  8.151  -3.807 S43  A1ALI 80  
A1ALI S49  S5  S 0 1 N N N N N N 114.577 125.802 108.687 0.793   3.513  -2.214 S49  A1ALI 81  
A1ALI S62  S6  S 0 1 N N N N N N 109.989 118.983 117.543 -11.469 -5.694 0.555  S62  A1ALI 82  
A1ALI S68  S7  S 0 1 N N N N N N 114.454 117.306 114.793 -6.186  -5.366 1.832  S68  A1ALI 83  
A1ALI S78  S8  S 0 1 N N N N N N 120.163 109.715 103.233 -0.739  3.629  1.916  S78  A1ALI 84  
A1ALI H101 H1  H 0 0 N N N N N N 116.646 109.998 107.952 5.448   0.388  1.789  H101 A1ALI 85  
A1ALI H151 H2  H 0 0 N N N N N N 113.161 110.006 111.553 8.222   -2.951 1.870  H151 A1ALI 86  
A1ALI H221 H3  H 0 0 N N N N N N 115.811 106.488 113.808 8.952   -6.028 -1.911 H221 A1ALI 87  
A1ALI H041 H4  H 0 0 N N N N N N 118.172 114.379 100.639 3.853   6.315  3.699  H041 A1ALI 88  
A1ALI H051 H5  H 0 0 N N N N N N 117.519 113.956 102.974 4.009   3.963  2.991  H051 A1ALI 89  
A1ALI H161 H6  H 0 0 N N N N N N 112.225 108.826 113.510 10.435  -3.969 1.518  H161 A1ALI 90  
A1ALI H291 H7  H 0 0 N N N N N N 115.697 113.750 109.842 3.587   -3.120 0.177  H291 A1ALI 91  
A1ALI H351 H8  H 0 0 N N N N N N 116.767 120.146 107.374 -1.222  0.279  -1.227 H351 A1ALI 92  
A1ALI H401 H9  H 0 0 N N N N N N 119.122 124.281 107.548 -4.022  4.076  -2.770 H401 A1ALI 93  
A1ALI H411 H10 H 0 0 N N N N N N 119.699 126.338 106.337 -3.835  6.430  -3.463 H411 A1ALI 94  
A1ALI H471 H11 H 0 0 N N N N N N 115.819 127.934 107.168 0.407   6.218  -3.071 H471 A1ALI 95  
A1ALI H541 H12 H 0 0 N N N N N N 114.562 122.319 110.318 -5.481  0.470  -1.674 H541 A1ALI 96  
A1ALI H591 H13 H 0 0 N N N N N N 111.017 120.240 112.903 -8.341  -2.659 -1.609 H591 A1ALI 97  
A1ALI H601 H14 H 0 0 N N N N N N 109.656 120.264 114.961 -10.556 -3.671 -1.252 H601 A1ALI 98  
A1ALI H661 H15 H 0 0 N N N N N N 112.478 117.696 116.867 -8.939  -6.156 1.814  H661 A1ALI 99  
A1ALI H731 H16 H 0 0 N N N N N N 114.781 118.045 110.518 -3.629  -3.085 -0.156 H731 A1ALI 100 
A1ALI H751 H17 H 0 0 N N N N N N 117.669 113.710 106.066 1.196   0.247  1.270  H751 A1ALI 101 
A1ALI H821 H18 H 0 0 N N N N N N 120.485 110.797 100.679 -0.327  6.304  2.852  H821 A1ALI 102 
A1ALI H071 H19 H 0 0 N N N N N N 117.752 113.032 104.804 1.211   1.999  1.829  H071 A1ALI 103 
A1ALI H131 H20 H 0 0 N N N N N N 116.113 109.080 109.716 5.276   -3.836 0.151  H131 A1ALI 104 
A1ALI H311 H21 H 0 0 N N N N N N 117.346 115.711 107.126 1.135   -3.161 0.183  H311 A1ALI 105 
A1ALI H331 H22 H 0 0 N N N N N N 116.973 117.871 107.528 -1.173  -3.150 -0.221 H331 A1ALI 106 
A1ALI H381 H23 H 0 0 N N N N N N 117.073 123.611 109.716 -1.210  1.971  -1.936 H381 A1ALI 107 
A1ALI H571 H24 H 0 0 N N N N N N 113.678 118.079 112.137 -5.327  -3.777 -0.094 H571 A1ALI 108 
A1ALI H1   H25 H 0 1 N N N N N N 114.211 105.130 116.093 12.271  -7.575 0.231  H1   A1ALI 109 
A1ALI H2   H26 H 0 1 N N N N N N 118.022 107.906 109.693 6.200   -5.666 -4.044 H2   A1ALI 110 
A1ALI H3   H27 H 0 1 N N N N N N 119.899 129.844 106.211 -1.586  9.952  -2.708 H3   A1ALI 111 
A1ALI H4   H28 H 0 1 N N N N N N 113.147 127.226 108.450 2.809   3.754  -2.784 H4   A1ALI 112 
A1ALI H5   H29 H 0 1 N N N N N N 110.586 120.097 119.147 -12.411 -7.372 -0.309 H5   A1ALI 113 
A1ALI H6   H30 H 0 1 N N N N N N 114.541 115.478 113.885 -6.055  -6.126 3.796  H6   A1ALI 114 
A1ALI H7   H31 H 0 1 N N N N N N 120.303 109.431 105.241 -2.789  3.927  2.313  H7   A1ALI 115 
A1ALI H8   H32 H 0 1 N N N N N N 119.125 111.816 97.258  1.269   9.022  5.698  H8   A1ALI 116 
# 
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 
A1ALI S02 O01  DOUB N N 1   
A1ALI C04 C03  DOUB Y N 2   
A1ALI C05 C04  SING Y N 3   
A1ALI C06 C05  DOUB Y N 4   
A1ALI C08 N07  SING N N 5   
A1ALI C10 C09  DOUB Y N 6   
A1ALI C11 C10  SING Y N 7   
A1ALI C14 N13  SING N N 8   
A1ALI C15 C14  DOUB Y N 9   
A1ALI C16 C15  SING Y N 10  
A1ALI C17 C16  DOUB Y N 11  
A1ALI O19 S18  DOUB N N 12  
A1ALI O20 S18  DOUB N N 13  
A1ALI O21 S18  SING N N 14  
A1ALI S18 C17  SING N N 15  
A1ALI C22 C17  SING Y N 16  
A1ALI C23 C22  DOUB Y N 17  
A1ALI S24 C23  SING N N 18  
A1ALI O25 S24  DOUB N N 19  
A1ALI O26 S24  DOUB N N 20  
A1ALI O27 S24  SING N N 21  
A1ALI N13 C12  SING N N 22  
A1ALI O28 C12  DOUB N N 23  
A1ALI C12 C11  SING N N 24  
A1ALI C29 C11  DOUB Y N 25  
A1ALI C30 C29  SING Y N 26  
A1ALI C32 N31  SING N N 27  
A1ALI C34 N33  SING N N 28  
A1ALI C35 C34  DOUB Y N 29  
A1ALI C36 C35  SING Y N 30  
A1ALI C39 N38  SING N N 31  
A1ALI C40 C39  DOUB Y N 32  
A1ALI C41 C40  SING Y N 33  
A1ALI C42 C41  DOUB Y N 34  
A1ALI O44 S43  DOUB N N 35  
A1ALI O45 S43  DOUB N N 36  
A1ALI O46 S43  SING N N 37  
A1ALI S43 C42  SING N N 38  
A1ALI C47 C42  SING Y N 39  
A1ALI C48 C47  DOUB Y N 40  
A1ALI S49 C48  SING N N 41  
A1ALI O50 S49  DOUB N N 42  
A1ALI O51 S49  DOUB N N 43  
A1ALI O52 S49  SING N N 44  
A1ALI N38 C37  SING N N 45  
A1ALI O53 C37  DOUB N N 46  
A1ALI C37 C36  SING N N 47  
A1ALI C54 C36  DOUB Y N 48  
A1ALI C55 C54  SING Y N 49  
A1ALI C58 N57  SING N N 50  
A1ALI C59 C58  DOUB Y N 51  
A1ALI C60 C59  SING Y N 52  
A1ALI C61 C60  DOUB Y N 53  
A1ALI O63 S62  DOUB N N 54  
A1ALI O64 S62  DOUB N N 55  
A1ALI O65 S62  SING N N 56  
A1ALI S62 C61  SING N N 57  
A1ALI C66 C61  SING Y N 58  
A1ALI C67 C66  DOUB Y N 59  
A1ALI S68 C67  SING N N 60  
A1ALI O69 S68  DOUB N N 61  
A1ALI O70 S68  DOUB N N 62  
A1ALI O71 S68  SING N N 63  
A1ALI N57 C56  SING N N 64  
A1ALI O72 C56  DOUB N N 65  
A1ALI C56 C55  SING N N 66  
A1ALI C73 C55  DOUB Y N 67  
A1ALI N33 C32  SING N N 68  
A1ALI O74 C32  DOUB N N 69  
A1ALI N31 C30  SING N N 70  
A1ALI C75 C30  DOUB Y N 71  
A1ALI C09 C08  SING N N 72  
A1ALI O76 C08  DOUB N N 73  
A1ALI N07 C06  SING N N 74  
A1ALI C77 C06  SING Y N 75  
A1ALI O79 S78  DOUB N N 76  
A1ALI O80 S78  DOUB N N 77  
A1ALI O81 S78  SING N N 78  
A1ALI S78 C77  SING N N 79  
A1ALI C82 C77  DOUB Y N 80  
A1ALI C03 S02  SING N N 81  
A1ALI O83 S02  DOUB N N 82  
A1ALI O84 S02  SING N N 83  
A1ALI C03 C82  SING Y N 84  
A1ALI C09 C75  SING Y N 85  
A1ALI C14 C23  SING Y N 86  
A1ALI C34 C73  SING Y N 87  
A1ALI C39 C48  SING Y N 88  
A1ALI C58 C67  SING Y N 89  
A1ALI C10 H101 SING N N 90  
A1ALI C15 H151 SING N N 91  
A1ALI C22 H221 SING N N 92  
A1ALI C04 H041 SING N N 93  
A1ALI C05 H051 SING N N 94  
A1ALI C16 H161 SING N N 95  
A1ALI C29 H291 SING N N 96  
A1ALI C35 H351 SING N N 97  
A1ALI C40 H401 SING N N 98  
A1ALI C41 H411 SING N N 99  
A1ALI C47 H471 SING N N 100 
A1ALI C54 H541 SING N N 101 
A1ALI C59 H591 SING N N 102 
A1ALI C60 H601 SING N N 103 
A1ALI C66 H661 SING N N 104 
A1ALI C73 H731 SING N N 105 
A1ALI C75 H751 SING N N 106 
A1ALI C82 H821 SING N N 107 
A1ALI N07 H071 SING N N 108 
A1ALI N13 H131 SING N N 109 
A1ALI N31 H311 SING N N 110 
A1ALI N33 H331 SING N N 111 
A1ALI N38 H381 SING N N 112 
A1ALI N57 H571 SING N N 113 
A1ALI O21 H1   SING N N 114 
A1ALI O27 H2   SING N N 115 
A1ALI O46 H3   SING N N 116 
A1ALI O52 H4   SING N N 117 
A1ALI O65 H5   SING N N 118 
A1ALI O71 H6   SING N N 119 
A1ALI O81 H7   SING N N 120 
A1ALI O84 H8   SING N N 121 
# 
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 
A1ALI SMILES           ACDLabs              12.01 "O=S(=O)(O)c1ccc(NC(=O)c2cc(cc(c2)C(=O)Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)NC(=O)Nc2cc(cc(c2)C(=O)Nc2ccc(cc2S(O)(=O)=O)S(=O)(=O)O)C(=O)Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(c1)S(=O)(=O)O"                                                                                                                                                                                                                                                                     
A1ALI InChI            InChI                1.06  "InChI=1S/C41H32N6O29S8/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)" 
A1ALI InChIKey         InChI                1.06  FXAIVMYRMNONEG-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                                                             
A1ALI SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4[S](O)(=O)=O)[S](O)(=O)=O)C(=O)Nc5ccc(cc5[S](O)(=O)=O)[S](O)(=O)=O)cc(c2)C(=O)Nc6ccc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c(c1)[S](O)(=O)=O"                                                                                                                                                                                                                                                     
A1ALI SMILES           CACTVS               3.385 "O[S](=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4[S](O)(=O)=O)[S](O)(=O)=O)C(=O)Nc5ccc(cc5[S](O)(=O)=O)[S](O)(=O)=O)cc(c2)C(=O)Nc6ccc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c(c1)[S](O)(=O)=O"                                                                                                                                                                                                                                                     
A1ALI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)O)S(=O)(=O)O)NC(=O)c2cc(cc(c2)NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(cc5S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc6ccc(cc6S(=O)(=O)O)S(=O)(=O)O"                                                                                                                                                                                                                                                                     
A1ALI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)O)S(=O)(=O)O)NC(=O)c2cc(cc(c2)NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(cc5S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc6ccc(cc6S(=O)(=O)O)S(=O)(=O)O"                                                                                                                                                                                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1ALI "SYSTEMATIC NAME" ACDLabs              12.01 
;4,4',4'',4'''-{carbonylbis[azanediylbenzene-5,1,3-triylbis(carbonylazanediyl)]}tetra(benzene-1,3-disulfonic acid)
;
A1ALI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[3-[[3,5-bis[(2,4-disulfophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfophenyl)carbamoyl]phenyl]carbonylamino]benzene-1,3-disulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ALI "Create component" 2024-04-09 RCSB 
A1ALI "Initial release"  2024-10-09 RCSB 
# 
