data_A1AZS
# 
_chem_comp.id                                    A1AZS 
_chem_comp.name                                  
;3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid]
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H42 N4 O10 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-24 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        778.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZS 
_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        9CSI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AZS C23 C1  C 0 1 Y N N N N N -2.317 -47.524 -20.350 -7.054  1.834  -1.078 C23 A1AZS 1  
A1AZS C17 C2  C 0 1 N N N N N N -0.265 -43.705 -20.600 -2.461  2.042  0.030  C17 A1AZS 2  
A1AZS C20 C3  C 0 1 Y N N N N N -3.192 -47.029 -22.538 -6.492  1.778  1.271  C20 A1AZS 3  
A1AZS C12 C4  C 0 1 Y N N N N N 1.501  -37.454 -20.771 4.626   1.684  1.599  C12 A1AZS 4  
A1AZS C14 C5  C 0 1 N N N N N N 0.067  -39.965 -20.918 1.337   1.819  0.184  C14 A1AZS 5  
A1AZS C11 C6  C 0 1 Y N N N N N 2.253  -36.289 -20.698 5.936   1.995  1.301  C11 A1AZS 6  
A1AZS C18 C7  C 0 1 Y N N N N N -1.612 -45.537 -21.538 -4.798  2.264  -0.368 C18 A1AZS 7  
A1AZS C19 C8  C 0 1 Y N N N N N -2.438 -45.875 -22.595 -5.165  2.082  0.953  C19 A1AZS 8  
A1AZS C21 C9  C 0 1 N N N N N N -3.952 -47.358 -23.758 -6.892  1.589  2.676  C21 A1AZS 9  
A1AZS C10 C10 C 0 1 Y N N N N N 3.032  -35.885 -21.803 6.314   2.234  -0.014 C10 A1AZS 10 
A1AZS C22 C11 C 0 1 Y N N N N N -1.545 -46.364 -20.402 -5.744  2.139  -1.382 C22 A1AZS 11 
A1AZS C24 C12 C 0 1 Y N N N N N -3.165 -47.880 -21.426 -7.441  1.653  0.244  C24 A1AZS 12 
A1AZS O9  O1  O 0 1 N N N N N N 3.391  -34.051 -19.391 8.590   2.081  1.912  O9  A1AZS 13 
A1AZS S   S1  S 0 1 N N N N N N 3.800  -33.496 -20.628 8.867   1.843  0.539  S   A1AZS 14 
A1AZS O   O2  O 0 1 N N N N N N 5.051  -32.842 -20.757 10.074  2.248  -0.092 O   A1AZS 15 
A1AZS C   C13 C 0 1 Y N N N N N 2.596  -32.598 -21.285 8.739   0.102  0.299  C   A1AZS 16 
A1AZS C9  C14 C 0 1 Y N N N N N 1.267  -32.863 -20.970 9.400   -0.501 -0.754 C9  A1AZS 17 
A1AZS C8  C15 C 0 1 Y N N N N N 0.244  -32.221 -21.623 9.300   -1.867 -0.943 C8  A1AZS 18 
A1AZS C3  C16 C 0 1 Y N N N N N 0.494  -31.278 -22.616 8.538   -2.629 -0.077 C3  A1AZS 19 
A1AZS C4  C17 C 0 1 N N N N N N -0.682 -30.673 -23.318 8.429   -4.118 -0.282 C4  A1AZS 20 
A1AZS C5  C18 C 0 1 N N N N N N -0.392 -29.305 -23.928 9.547   -4.823 0.487  C5  A1AZS 21 
A1AZS C6  C19 C 0 1 N N N N N N -1.732 -28.629 -24.258 9.436   -6.335 0.279  C6  A1AZS 22 
A1AZS C7  C20 C 0 1 N N N N N N -2.338 -27.977 -23.023 10.554  -7.040 1.048  C7  A1AZS 23 
A1AZS C2  C21 C 0 1 Y N N N N N 1.819  -30.962 -22.936 7.878   -2.026 0.978  C2  A1AZS 24 
A1AZS C1  C22 C 0 1 Y N N N N N 2.852  -31.619 -22.269 7.983   -0.661 1.169  C1  A1AZS 25 
A1AZS N   N1  N 0 1 N N N N N N 3.778  -34.681 -21.796 7.635   2.547  -0.315 N   A1AZS 26 
A1AZS C36 C23 C 0 1 Y N N N N N 3.000  -36.673 -22.965 5.357   2.158  -1.040 C36 A1AZS 27 
A1AZS C37 C24 C 0 1 N N N N N N 3.707  -36.265 -24.194 5.748   2.410  -2.437 C37 A1AZS 28 
A1AZS O8  O3  O 0 1 N N N N N N 3.823  -36.939 -25.204 6.902   2.684  -2.706 O8  A1AZS 29 
A1AZS O7  O4  O 0 1 N N N N N N 4.272  -35.032 -24.228 4.827   2.336  -3.418 O7  A1AZS 30 
A1AZS C35 C25 C 0 1 Y N N N N N 2.259  -37.837 -23.044 4.033   1.842  -0.727 C35 A1AZS 31 
A1AZS C13 C26 C 0 1 Y N N N N N 1.514  -38.238 -21.943 3.674   1.602  0.588  C13 A1AZS 32 
A1AZS N1  N2  N 0 1 N N N N N N 0.818  -39.464 -21.952 2.345   1.286  0.903  N1  A1AZS 33 
A1AZS O6  O5  O 0 1 N N N N N N -0.090 -39.371 -19.867 1.580   2.496  -0.792 O6  A1AZS 34 
A1AZS C15 C27 C 0 1 N N N N N N -0.553 -41.323 -21.183 -0.092  1.575  0.595  C15 A1AZS 35 
A1AZS C16 C28 C 0 1 N N N N N N 0.478  -42.433 -20.952 -1.032  2.286  -0.380 C16 A1AZS 36 
A1AZS O5  O6  O 0 1 N N N N N N -0.331 -44.130 -19.457 -2.704  1.365  1.007  O5  A1AZS 37 
A1AZS N2  N3  N 0 1 N N N N N N -0.857 -44.344 -21.662 -3.469  2.575  -0.688 N2  A1AZS 38 
A1AZS O2  O7  O 0 1 N N N N N N -3.952 -46.703 -24.782 -8.047  1.325  2.948  O2  A1AZS 39 
A1AZS O1  O8  O 0 1 N N N N N N -4.703 -48.491 -23.763 -5.978  1.710  3.659  O1  A1AZS 40 
A1AZS N3  N4  N 0 1 N N N N N N -3.862 -49.107 -21.494 -8.763  1.352  0.549  N3  A1AZS 41 
A1AZS S1  S2  S 0 1 N N N N N N -3.731 -50.457 -20.515 -9.671  0.451  -0.504 S1  A1AZS 42 
A1AZS O3  O9  O 0 1 N N N N N N -3.272 -50.072 -19.234 -10.907 0.197  0.149  O3  A1AZS 43 
A1AZS O4  O10 O 0 1 N N N N N N -4.940 -51.179 -20.679 -9.577  1.096  -1.767 O4  A1AZS 44 
A1AZS C25 C29 C 0 1 Y N N N N N -2.528 -51.112 -21.402 -8.871  -1.109 -0.680 C25 A1AZS 45 
A1AZS C34 C30 C 0 1 Y N N N N N -2.814 -52.008 -22.449 -7.916  -1.288 -1.664 C34 A1AZS 46 
A1AZS C33 C31 C 0 1 Y N N N N N -1.830 -52.469 -23.308 -7.285  -2.511 -1.799 C33 A1AZS 47 
A1AZS C28 C32 C 0 1 Y N N N N N -0.510 -52.049 -23.125 -7.608  -3.553 -0.950 C28 A1AZS 48 
A1AZS C27 C33 C 0 1 Y N N N N N -0.201 -51.178 -22.079 -8.562  -3.373 0.033  C27 A1AZS 49 
A1AZS C26 C34 C 0 1 Y N N N N N -1.192 -50.726 -21.229 -9.194  -2.151 0.168  C26 A1AZS 50 
A1AZS C29 C35 C 0 1 N N N N N N 0.560  -52.519 -24.052 -6.921  -4.886 -1.098 C29 A1AZS 51 
A1AZS C30 C36 C 0 1 N N N N N N 0.676  -54.032 -23.915 -5.661  -4.909 -0.231 C30 A1AZS 52 
A1AZS C31 C37 C 0 1 N N N N N N 2.084  -54.497 -24.289 -4.963  -6.262 -0.381 C31 A1AZS 53 
A1AZS C32 C38 C 0 1 N N N N N N 3.110  -53.786 -23.421 -3.703  -6.285 0.487  C32 A1AZS 54 
A1AZS H1  H1  H 0 1 N N N N N N -2.267 -48.159 -19.478 -7.782  1.738  -1.870 H1  A1AZS 55 
A1AZS H2  H2  H 0 1 N N N N N N 0.903  -37.761 -19.926 4.338   1.499  2.624  H2  A1AZS 56 
A1AZS H3  H3  H 0 1 N N N N N N 2.242  -35.693 -19.797 6.670   2.052  2.091  H3  A1AZS 57 
A1AZS H4  H4  H 0 1 N N N N N N -2.493 -45.236 -23.464 -4.430  2.180  1.737  H4  A1AZS 58 
A1AZS H5  H5  H 0 1 N N N N N N -0.900 -46.102 -19.576 -5.450  2.282  -2.411 H5  A1AZS 59 
A1AZS H6  H6  H 0 1 N N N N N N 1.037  -33.585 -20.200 9.994   0.095  -1.431 H6  A1AZS 60 
A1AZS H7  H7  H 0 1 N N N N N N -0.778 -32.453 -21.360 9.815   -2.338 -1.766 H7  A1AZS 61 
A1AZS H8  H8  H 0 1 N N N N N N -1.501 -30.564 -22.592 7.462   -4.465 0.083  H8  A1AZS 62 
A1AZS H9  H9  H 0 1 N N N N N N -0.994 -31.354 -24.124 8.519   -4.346 -1.344 H9  A1AZS 63 
A1AZS H10 H10 H 0 1 N N N N N N 0.200  -29.426 -24.847 10.514  -4.476 0.122  H10 A1AZS 64 
A1AZS H11 H11 H 0 1 N N N N N N 0.168  -28.689 -23.209 9.457   -4.595 1.549  H11 A1AZS 65 
A1AZS H12 H12 H 0 1 N N N N N N -1.566 -27.859 -25.026 8.469   -6.682 0.644  H12 A1AZS 66 
A1AZS H13 H13 H 0 1 N N N N N N -2.431 -29.386 -24.643 9.526   -6.563 -0.783 H13 A1AZS 67 
A1AZS H14 H14 H 0 1 N N N N N N -3.294 -27.503 -23.290 11.521  -6.693 0.683  H14 A1AZS 68 
A1AZS H15 H15 H 0 1 N N N N N N -2.511 -28.742 -22.252 10.464  -6.812 2.110  H15 A1AZS 69 
A1AZS H16 H16 H 0 1 N N N N N N -1.647 -27.215 -22.634 10.475  -8.117 0.900  H16 A1AZS 70 
A1AZS H17 H17 H 0 1 N N N N N N 2.038  -30.220 -23.689 7.284   -2.622 1.654  H17 A1AZS 71 
A1AZS H18 H18 H 0 1 N N N N N N 3.875  -31.372 -22.512 7.468   -0.190 1.993  H18 A1AZS 72 
A1AZS H19 H19 H 0 1 N N N N N N 4.731  -34.973 -21.878 7.834   3.178  -1.024 H19 A1AZS 73 
A1AZS H20 H20 H 0 1 N N N N N N 4.683  -34.895 -25.074 5.132   2.510  -4.320 H20 A1AZS 74 
A1AZS H21 H21 H 0 1 N N N N N N 2.259  -38.426 -23.949 3.291   1.783  -1.510 H21 A1AZS 75 
A1AZS H22 H22 H 0 1 N N N N N N 0.876  -40.016 -22.784 2.151   0.683  1.637  H22 A1AZS 76 
A1AZS H23 H23 H 0 1 N N N N N N -0.904 -41.365 -22.225 -0.296  0.504  0.580  H23 A1AZS 77 
A1AZS H24 H24 H 0 1 N N N N N N -1.405 -41.472 -20.503 -0.252  1.961  1.602  H24 A1AZS 78 
A1AZS H25 H25 H 0 1 N N N N N N 1.069  -42.588 -21.867 -0.872  1.900  -1.387 H25 A1AZS 79 
A1AZS H26 H26 H 0 1 N N N N N N 1.148  -42.153 -20.126 -0.828  3.357  -0.366 H26 A1AZS 80 
A1AZS H27 H27 H 0 1 N N N N N N -0.749 -43.946 -22.573 -3.275  3.174  -1.426 H27 A1AZS 81 
A1AZS H28 H28 H 0 1 N N N N N N -5.125 -48.588 -24.609 -6.288  1.577  4.565  H28 A1AZS 82 
A1AZS H29 H29 H 0 1 N N N N N N -4.826 -48.848 -21.429 -9.154  1.668  1.378  H29 A1AZS 83 
A1AZS H30 H30 H 0 1 N N N N N N -3.830 -52.346 -22.587 -7.663  -0.474 -2.326 H30 A1AZS 84 
A1AZS H31 H31 H 0 1 N N N N N N -2.081 -53.146 -24.111 -6.539  -2.651 -2.567 H31 A1AZS 85 
A1AZS H32 H32 H 0 1 N N N N N N 0.819  -50.855 -21.933 -8.815  -4.187 0.696  H32 A1AZS 86 
A1AZS H33 H33 H 0 1 N N N N N N -0.932 -50.063 -20.417 -9.937  -2.009 0.939  H33 A1AZS 87 
A1AZS H34 H34 H 0 1 N N N N N N 1.517  -52.046 -23.786 -7.596  -5.680 -0.780 H34 A1AZS 88 
A1AZS H35 H35 H 0 1 N N N N N N 0.297  -52.258 -25.088 -6.646  -5.039 -2.142 H35 A1AZS 89 
A1AZS H36 H36 H 0 1 N N N N N N -0.054 -54.513 -24.583 -4.986  -4.115 -0.549 H36 A1AZS 90 
A1AZS H37 H37 H 0 1 N N N N N N 0.465  -54.319 -22.874 -5.935  -4.756 0.813  H37 A1AZS 91 
A1AZS H38 H38 H 0 1 N N N N N N 2.163  -55.583 -24.133 -5.638  -7.056 -0.062 H38 A1AZS 92 
A1AZS H39 H39 H 0 1 N N N N N N 2.276  -54.264 -25.347 -4.688  -6.416 -1.424 H39 A1AZS 93 
A1AZS H40 H40 H 0 1 N N N N N N 4.120  -54.125 -23.695 -3.028  -5.491 0.168  H40 A1AZS 94 
A1AZS H41 H41 H 0 1 N N N N N N 3.033  -52.700 -23.577 -3.977  -6.132 1.530  H41 A1AZS 95 
A1AZS H42 H42 H 0 1 N N N N N N 2.919  -54.019 -22.363 -3.205  -7.249 0.380  H42 A1AZS 96 
# 
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 
A1AZS O8  C37 DOUB N N 1  
A1AZS O2  C21 DOUB N N 2  
A1AZS C31 C30 SING N N 3  
A1AZS C31 C32 SING N N 4  
A1AZS C6  C5  SING N N 5  
A1AZS C6  C7  SING N N 6  
A1AZS O7  C37 SING N N 7  
A1AZS C37 C36 SING N N 8  
A1AZS C29 C30 SING N N 9  
A1AZS C29 C28 SING N N 10 
A1AZS C5  C4  SING N N 11 
A1AZS O1  C21 SING N N 12 
A1AZS C21 C20 SING N N 13 
A1AZS C4  C3  SING N N 14 
A1AZS C33 C28 DOUB Y N 15 
A1AZS C33 C34 SING Y N 16 
A1AZS C28 C27 SING Y N 17 
A1AZS C35 C36 DOUB Y N 18 
A1AZS C35 C13 SING Y N 19 
A1AZS C36 C10 SING Y N 20 
A1AZS C2  C3  DOUB Y N 21 
A1AZS C2  C1  SING Y N 22 
A1AZS C3  C8  SING Y N 23 
A1AZS C19 C20 DOUB Y N 24 
A1AZS C19 C18 SING Y N 25 
A1AZS C20 C24 SING Y N 26 
A1AZS C34 C25 DOUB Y N 27 
A1AZS C1  C   DOUB Y N 28 
A1AZS C27 C26 DOUB Y N 29 
A1AZS N1  C13 SING N N 30 
A1AZS N1  C14 SING N N 31 
A1AZS C13 C12 DOUB Y N 32 
A1AZS C10 N   SING N N 33 
A1AZS C10 C11 DOUB Y N 34 
A1AZS N   S   SING N N 35 
A1AZS N2  C18 SING N N 36 
A1AZS N2  C17 SING N N 37 
A1AZS C8  C9  DOUB Y N 38 
A1AZS C18 C22 DOUB Y N 39 
A1AZS N3  C24 SING N N 40 
A1AZS N3  S1  SING N N 41 
A1AZS C24 C23 DOUB Y N 42 
A1AZS C25 C26 SING Y N 43 
A1AZS C25 S1  SING N N 44 
A1AZS C   C9  SING Y N 45 
A1AZS C   S   SING N N 46 
A1AZS C15 C16 SING N N 47 
A1AZS C15 C14 SING N N 48 
A1AZS C16 C17 SING N N 49 
A1AZS C14 O6  DOUB N N 50 
A1AZS C12 C11 SING Y N 51 
A1AZS O   S   DOUB N N 52 
A1AZS O4  S1  DOUB N N 53 
A1AZS S   O9  DOUB N N 54 
A1AZS C17 O5  DOUB N N 55 
A1AZS S1  O3  DOUB N N 56 
A1AZS C22 C23 SING Y N 57 
A1AZS C23 H1  SING N N 58 
A1AZS C12 H2  SING N N 59 
A1AZS C11 H3  SING N N 60 
A1AZS C19 H4  SING N N 61 
A1AZS C22 H5  SING N N 62 
A1AZS C9  H6  SING N N 63 
A1AZS C8  H7  SING N N 64 
A1AZS C4  H8  SING N N 65 
A1AZS C4  H9  SING N N 66 
A1AZS C5  H10 SING N N 67 
A1AZS C5  H11 SING N N 68 
A1AZS C6  H12 SING N N 69 
A1AZS C6  H13 SING N N 70 
A1AZS C7  H14 SING N N 71 
A1AZS C7  H15 SING N N 72 
A1AZS C7  H16 SING N N 73 
A1AZS C2  H17 SING N N 74 
A1AZS C1  H18 SING N N 75 
A1AZS N   H19 SING N N 76 
A1AZS O7  H20 SING N N 77 
A1AZS C35 H21 SING N N 78 
A1AZS N1  H22 SING N N 79 
A1AZS C15 H23 SING N N 80 
A1AZS C15 H24 SING N N 81 
A1AZS C16 H25 SING N N 82 
A1AZS C16 H26 SING N N 83 
A1AZS N2  H27 SING N N 84 
A1AZS O1  H28 SING N N 85 
A1AZS N3  H29 SING N N 86 
A1AZS C34 H30 SING N N 87 
A1AZS C33 H31 SING N N 88 
A1AZS C27 H32 SING N N 89 
A1AZS C26 H33 SING N N 90 
A1AZS C29 H34 SING N N 91 
A1AZS C29 H35 SING N N 92 
A1AZS C30 H36 SING N N 93 
A1AZS C30 H37 SING N N 94 
A1AZS C31 H38 SING N N 95 
A1AZS C31 H39 SING N N 96 
A1AZS C32 H40 SING N N 97 
A1AZS C32 H41 SING N N 98 
A1AZS C32 H42 SING N N 99 
# 
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 
A1AZS SMILES           ACDLabs              12.01 "O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O)c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)O)c1ccc(CCCC)cc1"                                                                                                                                                                       
A1AZS InChI            InChI                1.06  "InChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)39-35(43)21-22-36(44)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)" 
A1AZS InChIKey         InChI                1.06  MZGNMODGUUOXBI-UHFFFAOYSA-N                                                                                                                                                                                                                                              
A1AZS SMILES_CANONICAL CACTVS               3.385 "CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCCC)cc4)c(c3)C(O)=O)cc2C(O)=O"                                                                                                                                                                   
A1AZS SMILES           CACTVS               3.385 "CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCCC)cc4)c(c3)C(O)=O)cc2C(O)=O"                                                                                                                                                                   
A1AZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC"                                                                                                                                                                       
A1AZS SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC"                                                                                                                                                                       
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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 
A1AZS "SYSTEMATIC NAME" ACDLabs              12.01 
;3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid]
;
A1AZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-butylphenyl)sulfonylamino]-5-[[4-[[4-[(4-butylphenyl)sulfonylamino]-3-carboxy-phenyl]amino]-4-oxidanylidene-butanoyl]amino]benzoic 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 
A1AZS "Create component" 2024-07-24 RCSB 
A1AZS "Initial release"  2024-09-04 RCSB 
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