data_A1INJ
# 
_chem_comp.id                                    A1INJ 
_chem_comp.name                                  "1-azanyl-4-[(3-carboxy-4-phenylazanyl-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H19 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        493.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INJ 
_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        9GP7 
_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 
A1INJ C10  C1  C 0 1 N N N N N N 149.208 162.181 193.779 -4.235 -1.017 1.807  C10  A1INJ 1  
A1INJ C13  C2  C 0 1 Y N N N N N 148.155 163.891 192.175 -3.003 -0.606 -0.322 C13  A1INJ 2  
A1INJ C15  C3  C 0 1 Y N N N N N 148.688 166.328 192.779 -5.177 -0.104 -1.244 C15  A1INJ 3  
A1INJ C17  C4  C 0 1 Y N N N N N 148.677 168.545 193.805 -7.392 0.357  -2.040 C17  A1INJ 4  
A1INJ C20  C5  C 0 1 Y N N N N N 148.865 166.932 191.519 -5.038 1.227  -0.870 C20  A1INJ 5  
A1INJ C21  C6  C 0 1 Y N N N N N 147.382 164.130 191.024 -1.857 -0.206 -0.998 C21  A1INJ 6  
A1INJ C22  C7  C 0 1 Y N N N N N 146.878 163.068 190.254 -0.741 0.194  -0.294 C22  A1INJ 7  
A1INJ C24  C8  C 0 1 Y N N N N N 145.478 157.911 192.109 2.992  2.671  0.221  C24  A1INJ 8  
A1INJ C28  C9  C 0 1 Y N N N N N 145.588 156.810 191.238 3.865  1.679  -0.272 C28  A1INJ 9  
A1INJ C02  C10 C 0 1 N N N N N N 146.033 155.825 188.923 4.464  -0.721 -0.575 C02  A1INJ 10 
A1INJ C03  C11 C 0 1 Y N N N N N 145.964 156.998 189.883 3.565  0.329  -0.067 C03  A1INJ 11 
A1INJ C04  C12 C 0 1 Y N N N N N 146.272 158.304 189.414 2.394  -0.032 0.632  C04  A1INJ 12 
A1INJ C05  C13 C 0 1 Y N N N N N 146.229 159.393 190.325 1.537  0.962  1.116  C05  A1INJ 13 
A1INJ C07  C14 C 0 1 Y N N N N N 147.077 161.747 190.666 -0.753 0.201  1.098  C07  A1INJ 14 
A1INJ C08  C15 C 0 1 Y N N N N N 147.805 161.505 191.829 -1.887 -0.193 1.787  C08  A1INJ 15 
A1INJ C09  C16 C 0 1 Y N N N N N 148.373 162.551 192.579 -3.023 -0.601 1.082  C09  A1INJ 16 
A1INJ C16  C17 C 0 1 Y N N N N N 148.608 167.146 193.918 -6.359 -0.535 -1.834 C16  A1INJ 17 
A1INJ C18  C18 C 0 1 Y N N N N N 148.826 169.137 192.544 -7.252 1.680  -1.662 C18  A1INJ 18 
A1INJ C19  C19 C 0 1 Y N N N N N 148.914 168.332 191.402 -6.075 2.114  -1.080 C19  A1INJ 19 
A1INJ C23  C20 C 0 1 Y N N N N N 145.790 159.189 191.638 1.843  2.308  0.913  C23  A1INJ 20 
A1INJ C25  C21 C 0 1 N N N N N N 145.076 157.771 193.552 3.303  4.097  0.007  C25  A1INJ 21 
A1INJ C30  C22 C 0 1 N N N N N N 146.631 158.537 187.955 2.081  -1.458 0.846  C30  A1INJ 22 
A1INJ C31  C23 C 0 1 Y N N N N N 146.777 157.359 187.051 2.818  -2.481 0.074  C31  A1INJ 23 
A1INJ C32  C24 C 0 1 Y N N N N N 147.231 157.536 185.729 2.367  -3.796 0.030  C32  A1INJ 24 
A1INJ C33  C25 C 0 1 Y N N N N N 147.403 156.439 184.878 3.070  -4.740 -0.698 C33  A1INJ 25 
A1INJ C34  C26 C 0 1 Y N N N N N 147.070 155.157 185.319 4.218  -4.386 -1.382 C34  A1INJ 26 
A1INJ C35  C27 C 0 1 Y N N N N N 146.588 154.977 186.620 4.681  -3.082 -1.349 C35  A1INJ 27 
A1INJ C36  C28 C 0 1 Y N N N N N 146.469 156.069 187.506 3.987  -2.121 -0.622 C36  A1INJ 28 
A1INJ N06  N1  N 0 1 N N N N N N 146.577 160.685 189.928 0.385  0.609  1.803  N06  A1INJ 29 
A1INJ N14  N2  N 0 1 N N N N N N 148.643 164.946 192.944 -4.130 -1.004 -1.034 N14  A1INJ 30 
A1INJ N29  N3  N 0 1 N N N N N N 145.317 155.554 191.718 5.009  2.040  -0.955 N29  A1INJ 31 
A1INJ O01  O1  O 0 1 N N N N N N 145.757 154.686 189.269 5.586  -0.441 -0.951 O01  A1INJ 32 
A1INJ O11  O2  O 0 1 N N N N N N 149.679 161.053 193.804 -5.236 -1.326 1.191  O11  A1INJ 33 
A1INJ O12  O3  O 0 1 N N N N N N 149.430 163.037 194.619 -4.233 -1.061 3.154  O12  A1INJ 34 
A1INJ O26  O4  O 0 1 N N N N N N 145.520 158.590 194.337 2.432  5.044  0.408  O26  A1INJ 35 
A1INJ O27  O5  O 0 1 N N N N N N 144.430 156.800 193.912 4.344  4.418  -0.532 O27  A1INJ 36 
A1INJ O37  O6  O 0 1 N N N N N N 146.782 159.665 187.500 1.228  -1.787 1.647  O37  A1INJ 37 
A1INJ H17  H1  H 0 1 N N N N N N 148.615 169.163 194.689 -8.311 0.022  -2.499 H17  A1INJ 38 
A1INJ H20  H2  H 0 1 N N N N N N 148.964 166.316 190.637 -4.119 1.567  -0.415 H20  A1INJ 39 
A1INJ H21  H3  H 0 1 N N N N N N 147.172 165.147 190.727 -1.840 -0.209 -2.078 H21  A1INJ 40 
A1INJ H22  H4  H 0 1 N N N N N N 146.336 163.273 189.342 0.147  0.502  -0.825 H22  A1INJ 41 
A1INJ H08  H5  H 0 1 N N N N N N 147.937 160.487 192.164 -1.894 -0.188 2.867  H08  A1INJ 42 
A1INJ H16  H6  H 0 1 N N N N N N 148.492 166.694 194.892 -6.470 -1.568 -2.130 H16  A1INJ 43 
A1INJ H18  H7  H 0 1 N N N N N N 148.873 170.212 192.453 -8.061 2.376  -1.825 H18  A1INJ 44 
A1INJ H19  H8  H 0 1 N N N N N N 149.020 168.788 190.429 -5.967 3.149  -0.789 H19  A1INJ 45 
A1INJ H23  H9  H 0 1 N N N N N N 145.690 160.036 192.300 1.178  3.072  1.288  H23  A1INJ 46 
A1INJ H32  H10 H 0 1 N N N N N N 147.449 158.530 185.368 1.471  -4.080 0.562  H32  A1INJ 47 
A1INJ H33  H11 H 0 1 N N N N N N 147.793 156.584 183.881 2.718  -5.761 -0.733 H33  A1INJ 48 
A1INJ H34  H12 H 0 1 N N N N N N 147.184 154.309 184.660 4.758  -5.132 -1.947 H34  A1INJ 49 
A1INJ H35  H13 H 0 1 N N N N N N 146.303 153.989 186.951 5.579  -2.812 -1.885 H35  A1INJ 50 
A1INJ H06  H14 H 0 1 N N N N N N 146.444 160.875 188.955 0.368  0.644  2.772  H06  A1INJ 51 
A1INJ H14  H15 H 0 1 N N N N N N 149.051 164.643 193.805 -4.189 -1.906 -1.384 H14  A1INJ 52 
A1INJ H291 H16 H 0 0 N N N N N N 145.071 155.612 192.685 5.473  2.860  -0.725 H291 A1INJ 53 
A1INJ H292 H17 H 0 0 N N N N N N 144.556 155.158 191.204 5.349  1.473  -1.666 H292 A1INJ 54 
A1INJ H1   H18 H 0 1 N N N N N N 150.016 162.688 195.280 -5.050 -1.345 3.586  H1   A1INJ 55 
A1INJ H2   H19 H 0 1 N N N N N N 145.282 158.342 195.223 2.680  5.965  0.246  H2   A1INJ 56 
# 
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 
A1INJ C33 C34  DOUB Y N 1  
A1INJ C33 C32  SING Y N 2  
A1INJ C34 C35  SING Y N 3  
A1INJ C32 C31  DOUB Y N 4  
A1INJ C35 C36  DOUB Y N 5  
A1INJ C31 C36  SING Y N 6  
A1INJ C31 C30  SING N N 7  
A1INJ O37 C30  DOUB N N 8  
A1INJ C36 C02  SING N N 9  
A1INJ C30 C04  SING N N 10 
A1INJ C02 O01  DOUB N N 11 
A1INJ C02 C03  SING N N 12 
A1INJ C04 C03  DOUB Y N 13 
A1INJ C04 C05  SING Y N 14 
A1INJ C03 C28  SING Y N 15 
A1INJ N06 C05  SING N N 16 
A1INJ N06 C07  SING N N 17 
A1INJ C22 C07  DOUB Y N 18 
A1INJ C22 C21  SING Y N 19 
A1INJ C05 C23  DOUB Y N 20 
A1INJ C07 C08  SING Y N 21 
A1INJ C21 C13  DOUB Y N 22 
A1INJ C28 N29  SING N N 23 
A1INJ C28 C24  DOUB Y N 24 
A1INJ C19 C20  DOUB Y N 25 
A1INJ C19 C18  SING Y N 26 
A1INJ C20 C15  SING Y N 27 
A1INJ C23 C24  SING Y N 28 
A1INJ C08 C09  DOUB Y N 29 
A1INJ C24 C25  SING N N 30 
A1INJ C13 C09  SING Y N 31 
A1INJ C13 N14  SING N N 32 
A1INJ C18 C17  DOUB Y N 33 
A1INJ C09 C10  SING N N 34 
A1INJ C15 N14  SING N N 35 
A1INJ C15 C16  DOUB Y N 36 
A1INJ C25 O27  DOUB N N 37 
A1INJ C25 O26  SING N N 38 
A1INJ C10 O11  DOUB N N 39 
A1INJ C10 O12  SING N N 40 
A1INJ C17 C16  SING Y N 41 
A1INJ C17 H17  SING N N 42 
A1INJ C20 H20  SING N N 43 
A1INJ C21 H21  SING N N 44 
A1INJ C22 H22  SING N N 45 
A1INJ C08 H08  SING N N 46 
A1INJ C16 H16  SING N N 47 
A1INJ C18 H18  SING N N 48 
A1INJ C19 H19  SING N N 49 
A1INJ C23 H23  SING N N 50 
A1INJ C32 H32  SING N N 51 
A1INJ C33 H33  SING N N 52 
A1INJ C34 H34  SING N N 53 
A1INJ C35 H35  SING N N 54 
A1INJ N06 H06  SING N N 55 
A1INJ N14 H14  SING N N 56 
A1INJ N29 H291 SING N N 57 
A1INJ N29 H292 SING N N 58 
A1INJ O12 H1   SING N N 59 
A1INJ O26 H2   SING N N 60 
# 
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 
A1INJ InChI            InChI                1.06  "InChI=1S/C28H19N3O6/c29-24-19(28(36)37)13-21(22-23(24)26(33)17-9-5-4-8-16(17)25(22)32)31-15-10-11-20(18(12-15)27(34)35)30-14-6-2-1-3-7-14/h1-13,30-31H,29H2,(H,34,35)(H,36,37)" 
A1INJ InChIKey         InChI                1.06  ZHWHOYJCXUJFDK-UHFFFAOYSA-N                                                                                                                                                      
A1INJ SMILES_CANONICAL CACTVS               3.385 "Nc1c(cc(Nc2ccc(Nc3ccccc3)c(c2)C(O)=O)c4C(=O)c5ccccc5C(=O)c14)C(O)=O"                                                                                                            
A1INJ SMILES           CACTVS               3.385 "Nc1c(cc(Nc2ccc(Nc3ccccc3)c(c2)C(O)=O)c4C(=O)c5ccccc5C(=O)c14)C(O)=O"                                                                                                            
A1INJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2ccc(cc2C(=O)O)Nc3cc(c(c4c3C(=O)c5ccccc5C4=O)N)C(=O)O"                                                                                                              
A1INJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2ccc(cc2C(=O)O)Nc3cc(c(c4c3C(=O)c5ccccc5C4=O)N)C(=O)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1INJ 
_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        "1-azanyl-4-[(3-carboxy-4-phenylazanyl-phenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-carboxylic 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 
A1INJ "Create component" 2024-09-11 PDBE 
A1INJ "Initial release"  2025-11-26 RCSB 
# 
