data_A1EHX
# 
_chem_comp.id                                    A1EHX 
_chem_comp.name                                  "[9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H42 N7 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-12-13 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        732.804 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHX 
_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        9KZ4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHX C01 C1  C 0 1 Y N N N N N 10.274  49.590 15.588 10.226  2.888  -0.893 C01 A1EHX 1  
A1EHX C02 C2  C 0 1 Y N N N N N 8.755   48.383 14.330 9.303   1.087  -1.997 C02 A1EHX 2  
A1EHX C03 C3  C 0 1 Y N N N N N 9.631   48.305 13.262 9.431   0.327  -0.851 C03 A1EHX 3  
A1EHX C04 C4  C 0 1 Y N N N N N 10.861  48.911 13.485 9.974   0.925  0.288  C04 A1EHX 4  
A1EHX C05 C5  C 0 1 N N N N N N 9.318   47.631 11.945 8.994   -1.115 -0.829 C05 A1EHX 5  
A1EHX C06 C6  C 0 1 Y N N N N N 7.953   46.993 11.856 7.588   -1.206 -0.295 C06 A1EHX 6  
A1EHX C07 C7  C 0 1 Y N N N N N 7.914   45.597 11.922 6.515   -1.133 -1.163 C07 A1EHX 7  
A1EHX C08 C8  C 0 1 Y N N N N N 6.688   44.936 11.841 5.219   -1.217 -0.675 C08 A1EHX 8  
A1EHX C09 C9  C 0 1 Y N N N N N 5.511   45.654 11.705 5.001   -1.373 0.688  C09 A1EHX 9  
A1EHX C10 C10 C 0 1 Y N N N N N 5.529   47.044 11.620 6.083   -1.446 1.558  C10 A1EHX 10 
A1EHX C11 C11 C 0 1 Y N N N N N 6.756   47.729 11.699 7.375   -1.367 1.061  C11 A1EHX 11 
A1EHX C12 C12 C 0 1 N N N N N N 3.670   44.839 12.834 3.153   -2.759 1.260  C12 A1EHX 12 
A1EHX C13 C13 C 0 1 N N N N N N 2.362   44.061 12.646 1.734   -2.651 1.821  C13 A1EHX 13 
A1EHX C14 C14 C 0 1 N N N N N N 0.692   44.882 14.221 -0.409  -1.698 1.159  C14 A1EHX 14 
A1EHX C15 C15 C 0 1 Y N N N N N -6.782  45.436 17.548 -7.704  -2.881 -0.418 C15 A1EHX 15 
A1EHX C16 C16 C 0 1 Y N N N N N -5.771  44.472 17.465 -6.364  -3.140 -0.715 C16 A1EHX 16 
A1EHX C17 C17 C 0 1 Y N N N N N -4.433  44.857 17.300 -5.433  -2.149 -0.613 C17 A1EHX 17 
A1EHX C18 C18 C 0 1 Y N N N N N -4.082  46.212 17.214 -5.821  -0.864 -0.210 C18 A1EHX 18 
A1EHX C19 C19 C 0 1 Y N N N N N -5.110  47.158 17.310 -7.170  -0.595 0.091  C19 A1EHX 19 
A1EHX C20 C20 C 0 1 Y N N N N N -6.441  46.779 17.471 -8.104  -1.614 -0.017 C20 A1EHX 20 
A1EHX C21 C21 C 0 1 N N N N N N -2.693  46.682 17.048 -4.827  0.210  -0.098 C21 A1EHX 21 
A1EHX C22 C22 C 0 1 N N N N N N -2.487  48.032 16.969 -5.277  1.478  0.312  C22 A1EHX 22 
A1EHX C23 C23 C 0 1 N N N N N N -3.603  48.969 17.067 -6.698  1.666  0.604  C23 A1EHX 23 
A1EHX C24 C24 C 0 1 N N N N N N -1.152  48.608 16.807 -4.374  2.555  0.440  C24 A1EHX 24 
A1EHX C25 C25 C 0 1 N N N N N N -0.954  49.938 16.735 -4.822  3.769  0.835  C25 A1EHX 25 
A1EHX C26 C26 C 0 1 N N N N N N -2.073  50.938 16.838 -6.241  3.965  1.129  C26 A1EHX 26 
A1EHX C27 C27 C 0 1 N N N N N N -3.413  50.296 17.004 -7.146  2.891  1.002  C27 A1EHX 27 
A1EHX C28 C28 C 0 1 Y N N N N N -1.659  45.800 16.931 -3.405  -0.032 -0.403 C28 A1EHX 28 
A1EHX C29 C29 C 0 1 Y N N N N N -1.216  44.946 17.967 -2.848  0.447  -1.606 C29 A1EHX 29 
A1EHX C30 C30 C 0 1 N N N N N N -1.787  44.921 19.208 -3.688  1.195  -2.566 C30 A1EHX 30 
A1EHX C31 C31 C 0 1 Y N N N N N -0.997  45.735 15.685 -2.604  -0.732 0.498  C31 A1EHX 31 
A1EHX C32 C32 C 0 1 Y N N N N N 0.079   44.875 15.443 -1.262  -0.956 0.203  C32 A1EHX 32 
A1EHX C33 C33 C 0 1 Y N N N N N 0.515   44.041 16.480 -0.718  -0.483 -0.994 C33 A1EHX 33 
A1EHX C34 C34 C 0 1 Y N N N N N -0.137  44.078 17.724 -1.504  0.214  -1.889 C34 A1EHX 34 
A1EHX C35 C35 C 0 1 N N N N N N -8.370  43.710 17.985 -8.228  -5.236 -0.958 C35 A1EHX 35 
A1EHX C36 C36 C 0 1 N N N N N N -9.060  46.133 17.633 -10.051 -3.633 -0.220 C36 A1EHX 36 
A1EHX C37 C37 C 0 1 N N N N N N -0.532  52.808 16.976 -5.739  6.274  1.648  C37 A1EHX 37 
A1EHX C38 C38 C 0 1 N N N N N N -3.070  53.130 16.511 -8.099  5.356  1.811  C38 A1EHX 38 
A1EHX C39 C39 C 0 1 N N N N N N 7.809   42.915 12.048 4.463   -0.982 -2.918 C39 A1EHX 39 
A1EHX C40 C40 C 0 1 N N N N N N 4.390   49.036 11.219 7.033   -1.667 3.727  C40 A1EHX 40 
A1EHX N01 N1  N 0 1 Y N N N N N 11.198  49.571 14.616 10.362  2.195  0.227  N01 A1EHX 41 
A1EHX N02 N2  N 0 1 Y N N N N N 9.052   49.025 15.497 9.705   2.349  -1.986 N02 A1EHX 42 
A1EHX N03 N3  N 0 1 N N N N N N 10.580  50.216 16.665 10.634  4.211  -0.922 N03 A1EHX 43 
A1EHX N04 N4  N 0 1 N N N N N N 11.750  48.883 12.566 10.121  0.201  1.460  N04 A1EHX 44 
A1EHX N05 N5  N 0 1 N N N N N N 1.711   44.013 13.940 0.890   -1.917 0.874  N05 A1EHX 45 
A1EHX N06 N6  N 0 1 N N N N N N -8.004  45.109 17.709 -8.644  -3.898 -0.530 N06 A1EHX 46 
A1EHX N07 N7  N 1 1 N N N N N N -1.900  52.226 16.776 -6.677  5.157  1.516  N07 A1EHX 47 
A1EHX O01 O1  O 0 1 N N N N N N 4.344   44.954 11.611 3.731   -1.455 1.171  O01 A1EHX 48 
A1EHX O02 O2  O 0 1 N N N N N N 0.365   45.682 13.368 -0.881  -2.110 2.200  O02 A1EHX 49 
A1EHX O03 O3  O 0 1 N N N N N N -4.887  48.503 17.228 -7.563  0.636  0.482  O03 A1EHX 50 
A1EHX O04 O4  O 0 1 N N N N N N -1.989  43.828 19.781 -3.154  1.653  -3.715 O04 A1EHX 51 
A1EHX O05 O5  O 0 1 N N N N N N -2.095  45.976 19.809 -4.859  1.398  -2.318 O05 A1EHX 52 
A1EHX O06 O6  O 0 1 N N N N N N 6.581   43.585 11.900 4.164   -1.144 -1.530 O06 A1EHX 53 
A1EHX O07 O7  O 0 1 N N N N N N 4.320   47.664 11.490 5.874   -1.600 2.893  O07 A1EHX 54 
A1EHX H01 H1  H 0 1 N N N N N N 7.788   47.912 14.235 8.887   0.655  -2.895 H01 A1EHX 55 
A1EHX H06 H2  H 0 1 N N N N N N 9.392   48.388 11.150 9.025   -1.519 -1.841 H06 A1EHX 56 
A1EHX H07 H3  H 0 1 N N N N N N 10.071  46.847 11.777 9.664   -1.689 -0.189 H07 A1EHX 57 
A1EHX H08 H4  H 0 1 N N N N N N 8.828   45.033 12.035 6.685   -1.012 -2.222 H08 A1EHX 58 
A1EHX H09 H5  H 0 1 N N N N N N 6.783   48.807 11.640 8.217   -1.428 1.736  H09 A1EHX 59 
A1EHX H11 H6  H 0 1 N N N N N N 4.310   44.306 13.553 3.758   -3.380 1.921  H11 A1EHX 60 
A1EHX H10 H7  H 0 1 N N N N N N 3.443   45.844 13.220 3.119   -3.210 0.268  H10 A1EHX 61 
A1EHX H12 H8  H 0 1 N N N N N N 1.718   44.575 11.917 1.326   -3.650 1.972  H12 A1EHX 62 
A1EHX H13 H9  H 0 1 N N N N N N 2.576   43.042 12.292 1.758   -2.120 2.772  H13 A1EHX 63 
A1EHX H15 H10 H 0 1 N N N N N N -6.023  43.424 17.529 -6.064  -4.129 -1.026 H15 A1EHX 64 
A1EHX H16 H11 H 0 1 N N N N N N -3.664  44.101 17.238 -4.398  -2.354 -0.843 H16 A1EHX 65 
A1EHX H17 H12 H 0 1 N N N N N N -7.211  47.534 17.536 -9.142  -1.422 0.211  H17 A1EHX 66 
A1EHX H18 H13 H 0 1 N N N N N N -0.300  47.947 16.743 -3.326  2.410  0.224  H18 A1EHX 67 
A1EHX H19 H14 H 0 1 N N N N N N 0.053   50.303 16.597 -4.131  4.594  0.934  H19 A1EHX 68 
A1EHX H20 H15 H 0 1 N N N N N N -4.279  50.938 17.078 -8.194  3.039  1.220  H20 A1EHX 69 
A1EHX H21 H16 H 0 1 N N N N N N -1.336  46.377 14.885 -3.023  -1.098 1.424  H21 A1EHX 70 
A1EHX H22 H17 H 0 1 N N N N N N 1.349   43.372 16.324 0.323   -0.661 -1.218 H22 A1EHX 71 
A1EHX H23 H18 H 0 1 N N N N N N 0.199   43.423 18.514 -1.076  0.581  -2.810 H23 A1EHX 72 
A1EHX H24 H19 H 0 1 N N N N N N -9.462  43.630 18.092 -7.496  -5.631 -0.255 H24 A1EHX 73 
A1EHX H25 H20 H 0 1 N N N N N N -8.035  43.073 17.153 -9.097  -5.895 -0.987 H25 A1EHX 74 
A1EHX H26 H21 H 0 1 N N N N N N -7.886  43.381 18.916 -7.784  -5.178 -1.952 H26 A1EHX 75 
A1EHX H29 H22 H 0 1 N N N N N N -10.041 45.662 17.797 -10.567 -3.305 -1.123 H29 A1EHX 76 
A1EHX H28 H23 H 0 1 N N N N N N -8.887  46.896 18.406 -10.519 -4.543 0.155  H28 A1EHX 77 
A1EHX H27 H24 H 0 1 N N N N N N -9.041  46.606 16.640 -10.115 -2.853 0.538  H27 A1EHX 78 
A1EHX H30 H25 H 0 1 N N N N N N -0.583  53.903 16.888 -5.673  6.808  0.700  H30 A1EHX 79 
A1EHX H32 H26 H 0 1 N N N N N N -0.161  52.537 17.975 -6.090  6.954  2.425  H32 A1EHX 80 
A1EHX H31 H27 H 0 1 N N N N N N 0.151   52.410 16.211 -4.754  5.891  1.918  H31 A1EHX 81 
A1EHX H33 H28 H 0 1 N N N N N N -2.730  54.176 16.495 -8.284  5.148  2.865  H33 A1EHX 82 
A1EHX H34 H29 H 0 1 N N N N N N -3.517  52.875 15.539 -8.375  6.387  1.590  H34 A1EHX 83 
A1EHX H35 H30 H 0 1 N N N N N N -3.820  53.001 17.305 -8.695  4.681  1.197  H35 A1EHX 84 
A1EHX H36 H31 H 0 1 N N N N N N 7.633   41.830 12.087 5.022   -0.058 -3.063 H36 A1EHX 85 
A1EHX H38 H32 H 0 1 N N N N N N 8.460   43.150 11.193 5.061   -1.826 -3.261 H38 A1EHX 86 
A1EHX H37 H33 H 0 1 N N N N N N 8.295   43.241 12.980 3.534   -0.939 -3.487 H37 A1EHX 87 
A1EHX H40 H34 H 0 1 N N N N N N 3.373   49.445 11.132 6.726   -1.790 4.766  H40 A1EHX 88 
A1EHX H39 H35 H 0 1 N N N N N N 4.921   49.545 12.037 7.648   -2.516 3.427  H39 A1EHX 89 
A1EHX H41 H36 H 0 1 N N N N N N 4.932   49.196 10.275 7.608   -0.747 3.624  H41 A1EHX 90 
A1EHX H03 H37 H 0 1 N N N N N N 11.501  50.596 16.580 10.537  4.731  -1.735 H03 A1EHX 91 
A1EHX H02 H38 H 0 1 N N N N N N 9.926   50.957 16.817 11.017  4.617  -0.129 H02 A1EHX 92 
A1EHX H05 H39 H 0 1 N N N N N N 12.563  49.378 12.873 9.846   -0.728 1.494  H05 A1EHX 93 
A1EHX H04 H40 H 0 1 N N N N N N 11.993  47.934 12.366 10.499  0.624  2.247  H04 A1EHX 94 
A1EHX H14 H41 H 0 1 N N N N N N 2.006   43.347 14.625 1.266   -1.588 0.043  H14 A1EHX 95 
A1EHX H1  H42 H 0 1 N N N N N N -2.369  43.984 20.637 -3.742  2.136  -4.310 H1  A1EHX 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 
A1EHX N01 C01 DOUB Y N 1   
A1EHX N01 C04 SING Y N 2   
A1EHX C01 N02 SING Y N 3   
A1EHX C01 N03 SING N N 4   
A1EHX N02 C02 DOUB Y N 5   
A1EHX C02 C03 SING Y N 6   
A1EHX C03 C04 DOUB Y N 7   
A1EHX C03 C05 SING N N 8   
A1EHX C04 N04 SING N N 9   
A1EHX C05 C06 SING N N 10  
A1EHX C06 C07 DOUB Y N 11  
A1EHX C06 C11 SING Y N 12  
A1EHX C07 C08 SING Y N 13  
A1EHX C08 C09 DOUB Y N 14  
A1EHX C08 O06 SING N N 15  
A1EHX C09 C10 SING Y N 16  
A1EHX C09 O01 SING N N 17  
A1EHX C10 C11 DOUB Y N 18  
A1EHX C10 O07 SING N N 19  
A1EHX O01 C12 SING N N 20  
A1EHX C12 C13 SING N N 21  
A1EHX C13 N05 SING N N 22  
A1EHX N05 C14 SING N N 23  
A1EHX C14 O02 DOUB N N 24  
A1EHX C14 C32 SING N N 25  
A1EHX C15 C16 DOUB Y N 26  
A1EHX C15 C20 SING Y N 27  
A1EHX C15 N06 SING N N 28  
A1EHX C16 C17 SING Y N 29  
A1EHX C17 C18 DOUB Y N 30  
A1EHX C18 C19 SING Y N 31  
A1EHX C18 C21 SING N N 32  
A1EHX C19 C20 DOUB Y N 33  
A1EHX C19 O03 SING N N 34  
A1EHX C21 C22 DOUB N N 35  
A1EHX C21 C28 SING N N 36  
A1EHX C22 C23 SING N N 37  
A1EHX C22 C24 SING N N 38  
A1EHX C23 O03 SING N N 39  
A1EHX C23 C27 DOUB N N 40  
A1EHX C24 C25 DOUB N N 41  
A1EHX C25 C26 SING N N 42  
A1EHX C26 C27 SING N N 43  
A1EHX C26 N07 DOUB N N 44  
A1EHX C28 C29 DOUB Y N 45  
A1EHX C28 C31 SING Y N 46  
A1EHX C29 C30 SING N N 47  
A1EHX C29 C34 SING Y N 48  
A1EHX C30 O04 SING N N 49  
A1EHX C30 O05 DOUB N N 50  
A1EHX C31 C32 DOUB Y N 51  
A1EHX C32 C33 SING Y N 52  
A1EHX C33 C34 DOUB Y N 53  
A1EHX N06 C35 SING N N 54  
A1EHX N06 C36 SING N N 55  
A1EHX N07 C37 SING N N 56  
A1EHX N07 C38 SING N N 57  
A1EHX O06 C39 SING N N 58  
A1EHX O07 C40 SING N N 59  
A1EHX C02 H01 SING N N 60  
A1EHX C05 H06 SING N N 61  
A1EHX C05 H07 SING N N 62  
A1EHX C07 H08 SING N N 63  
A1EHX C11 H09 SING N N 64  
A1EHX C12 H11 SING N N 65  
A1EHX C12 H10 SING N N 66  
A1EHX C13 H12 SING N N 67  
A1EHX C13 H13 SING N N 68  
A1EHX C16 H15 SING N N 69  
A1EHX C17 H16 SING N N 70  
A1EHX C20 H17 SING N N 71  
A1EHX C24 H18 SING N N 72  
A1EHX C25 H19 SING N N 73  
A1EHX C27 H20 SING N N 74  
A1EHX C31 H21 SING N N 75  
A1EHX C33 H22 SING N N 76  
A1EHX C34 H23 SING N N 77  
A1EHX C35 H24 SING N N 78  
A1EHX C35 H25 SING N N 79  
A1EHX C35 H26 SING N N 80  
A1EHX C36 H29 SING N N 81  
A1EHX C36 H28 SING N N 82  
A1EHX C36 H27 SING N N 83  
A1EHX C37 H30 SING N N 84  
A1EHX C37 H32 SING N N 85  
A1EHX C37 H31 SING N N 86  
A1EHX C38 H33 SING N N 87  
A1EHX C38 H34 SING N N 88  
A1EHX C38 H35 SING N N 89  
A1EHX C39 H36 SING N N 90  
A1EHX C39 H38 SING N N 91  
A1EHX C39 H37 SING N N 92  
A1EHX C40 H40 SING N N 93  
A1EHX C40 H39 SING N N 94  
A1EHX C40 H41 SING N N 95  
A1EHX N03 H03 SING N N 96  
A1EHX N03 H02 SING N N 97  
A1EHX N04 H05 SING N N 98  
A1EHX N04 H04 SING N N 99  
A1EHX N05 H14 SING N N 100 
A1EHX O04 H1  SING N N 101 
# 
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 
A1EHX InChI            InChI                1.06  "InChI=1S/C40H41N7O7/c1-46(2)25-8-11-28-31(19-25)54-32-20-26(47(3)4)9-12-29(32)35(28)30-18-23(7-10-27(30)39(49)50)38(48)43-13-14-53-36-33(51-5)16-22(17-34(36)52-6)15-24-21-44-40(42)45-37(24)41/h7-12,16-21H,13-15H2,1-6H3,(H5-,41,42,43,44,45,48,49,50)/p+1" 
A1EHX InChIKey         InChI                1.06  JYRINKWAGFHPTL-UHFFFAOYSA-O                                                                                                                                                                                                                                    
A1EHX SMILES_CANONICAL CACTVS               3.385 "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C"                                                                                                                                                            
A1EHX SMILES           CACTVS               3.385 "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)c3ccc(C(O)=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C"                                                                                                                                                            
A1EHX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC"                                                                                                                                                              
A1EHX SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOc5c(cc(cc5OC)Cc6cnc(nc6N)N)OC"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EHX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[9-[5-[2-[4-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,6-dimethoxy-phenoxy]ethylcarbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHX "Create component" 2024-12-13 PDBC 
A1EHX "Modify synonyms"  2024-12-15 PDBC 
A1EHX "Initial release"  2025-01-22 RCSB 
# 
