data_A1IJK
# 
_chem_comp.id                                    A1IJK 
_chem_comp.name                                  "2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2R)-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        493.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJK 
_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        9GAN 
_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 
A1IJK C1  C1  C 0 1 N N N N N N 221.107 206.313 213.911 -11.846 0.365  -0.739 C1  A1IJK 1  
A1IJK C2  C2  C 0 1 N N R N N N 221.260 207.801 213.716 -10.551 0.204  0.060  C2  A1IJK 2  
A1IJK C3  C3  C 0 1 N N N N N N 222.157 208.424 214.762 -9.358  0.200  -0.898 C3  A1IJK 3  
A1IJK C6  C4  C 0 1 N N N N N N 222.692 210.455 215.855 -6.962  0.162  -0.950 C6  A1IJK 4  
A1IJK C7  C5  C 0 1 N N N N N N 224.179 210.163 215.867 -5.729  0.126  -0.044 C7  A1IJK 5  
A1IJK O4  O1  O 0 1 N N N N N N 222.070 209.844 214.729 -8.143  0.168  -0.146 O4  A1IJK 6  
A1IJK O5  O2  O 0 1 N N N N N N 219.970 208.409 213.765 -10.586 -1.029 0.781  O5  A1IJK 7  
A1IJK C8  C6  C 0 1 N N N N N N 224.994 211.068 214.960 -4.464  0.119  -0.905 C8  A1IJK 8  
A1IJK C10 C7  C 0 1 N N N N N N 227.294 211.232 215.770 -2.049  0.074  -0.580 C10 A1IJK 9  
A1IJK N9  N1  N 0 1 N N N N N N 226.400 210.686 214.944 -3.283  0.085  -0.038 N9  A1IJK 10 
A1IJK C33 C8  C 0 1 N N N N N N 230.041 208.064 220.496 3.594   -3.663 -0.427 C33 A1IJK 11 
A1IJK C34 C9  C 0 1 N N N N N N 230.339 208.715 219.336 2.967   -2.507 -0.124 C34 A1IJK 12 
A1IJK C11 C10 C 0 1 Y N N N N N 228.682 210.657 215.746 -0.857  0.039  0.296  C11 A1IJK 13 
A1IJK C12 C11 C 0 1 Y N N N N N 229.128 209.973 214.625 -1.012  0.012  1.684  C12 A1IJK 14 
A1IJK C13 C12 C 0 1 Y N N N N N 230.399 209.436 214.596 0.094   -0.021 2.508  C13 A1IJK 15 
A1IJK C14 C13 C 0 1 Y N N N N N 231.255 209.540 215.687 1.375   -0.027 1.960  C14 A1IJK 16 
A1IJK C15 C14 C 0 1 Y N N N N N 230.805 210.218 216.839 1.539   -0.000 0.561  C15 A1IJK 17 
A1IJK C16 C15 C 0 1 Y N N N N N 229.524 210.765 216.849 0.418   0.027  -0.265 C16 A1IJK 18 
A1IJK C17 C16 C 0 1 N N N N N N 232.623 208.909 215.560 2.559   -0.061 2.844  C17 A1IJK 19 
A1IJK C20 C17 C 0 1 Y N N N N N 231.661 210.387 218.055 2.894   -0.006 -0.027 C20 A1IJK 20 
A1IJK C21 C18 C 0 1 Y N N N N N 232.857 211.228 218.061 3.610   1.185  -0.306 C21 A1IJK 21 
A1IJK C22 C19 C 0 1 Y N N N N N 233.598 211.371 219.263 4.889   1.062  -0.864 C22 A1IJK 22 
A1IJK C24 C20 C 0 1 Y N N N N N 232.122 209.919 220.449 4.860   -1.091 -0.909 C24 A1IJK 23 
A1IJK C25 C21 C 0 1 Y N N N N N 231.356 209.669 219.289 3.579   -1.203 -0.356 C25 A1IJK 24 
A1IJK C27 C22 C 0 1 N N N N N N 234.748 212.142 219.283 5.654   2.333  -1.163 C27 A1IJK 25 
A1IJK C28 C23 C 0 1 N N N N N N 235.203 212.811 218.087 4.984   3.649  -0.837 C28 A1IJK 26 
A1IJK C29 C24 C 0 1 N N N N N N 234.427 212.656 216.897 3.692   3.644  -0.276 C29 A1IJK 27 
A1IJK C30 C25 C 0 1 N N N N N N 233.275 211.885 216.902 3.033   2.494  -0.021 C30 A1IJK 28 
A1IJK C31 C26 C 0 1 N N N N N N 231.762 209.304 221.643 5.589   -2.369 -1.265 C31 A1IJK 29 
A1IJK C32 C27 C 0 1 N N N N N N 230.694 208.359 221.676 4.886   -3.679 -0.988 C32 A1IJK 30 
A1IJK O18 O3  O 0 1 N N N N N N 233.294 208.727 216.590 2.401   -0.086 4.181  O18 A1IJK 31 
A1IJK O19 O4  O 0 1 N N N N N N 233.004 208.600 214.417 3.675   -0.067 2.365  O19 A1IJK 32 
A1IJK O23 O5  O 0 1 Y N N N N N 233.210 210.755 220.427 5.378   -0.017 -1.105 O23 A1IJK 33 
A1IJK O26 O6  O 0 1 N N N N N N 227.008 212.163 216.520 -1.916  0.092  -1.787 O26 A1IJK 34 
A1IJK O35 O7  O 0 1 N N N N N N 236.231 213.498 218.093 5.554   4.699  -1.056 O35 A1IJK 35 
A1IJK O36 O8  O 0 1 N N N N N N 230.366 207.810 222.735 5.430   -4.734 -1.246 O36 A1IJK 36 
A1IJK H1  H1  H 0 1 N N N N N N 222.097 205.834 213.875 -12.696 0.367  -0.057 H1  A1IJK 37 
A1IJK H2  H2  H 0 1 N N N N N N 220.641 206.117 214.888 -11.819 1.305  -1.289 H2  A1IJK 38 
A1IJK H3  H3  H 0 1 N N N N N N 220.472 205.902 213.113 -11.945 -0.464 -1.440 H3  A1IJK 39 
A1IJK H4  H4  H 0 1 N N N N N N 221.709 207.976 212.727 -10.451 1.033  0.761  H4  A1IJK 40 
A1IJK H5  H5  H 0 1 N N N N N N 221.851 208.068 215.757 -9.411  -0.678 -1.541 H5  A1IJK 41 
A1IJK H6  H6  H 0 1 N N N N N N 223.197 208.123 214.569 -9.381  1.102  -1.511 H6  A1IJK 42 
A1IJK H7  H7  H 0 1 N N N N N N 222.538 211.543 215.807 -6.935  1.062  -1.564 H7  A1IJK 43 
A1IJK H8  H8  H 0 1 N N N N N N 222.239 210.061 216.776 -6.965  -0.718 -1.594 H8  A1IJK 44 
A1IJK H9  H9  H 0 1 N N N N N N 224.330 209.123 215.543 -5.725  1.005  0.600  H9  A1IJK 45 
A1IJK H10 H10 H 0 1 N N N N N N 224.547 210.284 216.897 -5.755  -0.775 0.570  H10 A1IJK 46 
A1IJK H11 H11 H 0 1 N N N N N N 220.057 209.347 213.643 -10.674 -1.811 0.219  H11 A1IJK 47 
A1IJK H12 H12 H 0 1 N N N N N N 224.910 212.104 215.320 -4.467  -0.760 -1.549 H12 A1IJK 48 
A1IJK H13 H13 H 0 1 N N N N N N 224.594 211.002 213.937 -4.438  1.020  -1.519 H13 A1IJK 49 
A1IJK H14 H14 H 0 1 N N N N N N 226.705 209.992 214.292 -3.390  0.070  0.926  H14 A1IJK 50 
A1IJK H15 H15 H 0 1 N N N N N N 229.277 207.301 220.492 3.095   -4.600 -0.230 H15 A1IJK 51 
A1IJK H16 H16 H 0 1 N N N N N N 229.780 208.489 218.440 1.976   -2.549 0.304  H16 A1IJK 52 
A1IJK H17 H17 H 0 1 N N N N N N 228.477 209.860 213.770 -2.002  0.017  2.115  H17 A1IJK 53 
A1IJK H18 H18 H 0 1 N N N N N N 230.736 208.924 213.707 -0.033  -0.041 3.580  H18 A1IJK 54 
A1IJK H19 H19 H 0 1 N N N N N N 229.177 211.283 217.731 0.537   0.044  -1.338 H19 A1IJK 55 
A1IJK H20 H20 H 0 1 N N N N N N 235.566 211.480 219.604 6.595   2.293  -0.613 H20 A1IJK 56 
A1IJK H21 H21 H 0 1 N N N N N N 234.590 212.924 220.041 5.894   2.336  -2.226 H21 A1IJK 57 
A1IJK H22 H22 H 0 1 N N N N N N 234.741 213.144 215.986 3.216   4.585  -0.044 H22 A1IJK 58 
A1IJK H23 H23 H 0 1 N N N N N N 232.693 211.791 215.997 2.044   2.545  0.409  H23 A1IJK 59 
A1IJK H24 H24 H 0 1 N N N N N N 232.657 208.781 222.011 5.830   -2.330 -2.328 H24 A1IJK 60 
A1IJK H25 H25 H 0 1 N N N N N N 231.493 210.108 222.344 6.530   -2.380 -0.715 H25 A1IJK 61 
A1IJK H26 H26 H 0 1 N N N N N N 234.123 208.323 216.361 3.205   -0.108 4.719  H26 A1IJK 62 
A1IJK H27 H27 H 0 1 N N N N N N 233.700 210.909 221.226 6.265   -0.021 -1.489 H27 A1IJK 63 
# 
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 
A1IJK C2  O5  SING N N 1  
A1IJK C2  C1  SING N N 2  
A1IJK C2  C3  SING N N 3  
A1IJK O19 C17 DOUB N N 4  
A1IJK C13 C12 DOUB Y N 5  
A1IJK C13 C14 SING Y N 6  
A1IJK C12 C11 SING Y N 7  
A1IJK O4  C3  SING N N 8  
A1IJK O4  C6  SING N N 9  
A1IJK N9  C8  SING N N 10 
A1IJK N9  C10 SING N N 11 
A1IJK C8  C7  SING N N 12 
A1IJK C17 C14 SING N N 13 
A1IJK C17 O18 SING N N 14 
A1IJK C14 C15 DOUB Y N 15 
A1IJK C11 C10 SING N N 16 
A1IJK C11 C16 DOUB Y N 17 
A1IJK C10 O26 DOUB N N 18 
A1IJK C6  C7  SING N N 19 
A1IJK C15 C16 SING Y N 20 
A1IJK C15 C20 SING N N 21 
A1IJK C29 C30 DOUB N N 22 
A1IJK C29 C28 SING N N 23 
A1IJK C30 C21 SING N N 24 
A1IJK C20 C21 DOUB Y N 25 
A1IJK C20 C25 SING Y N 26 
A1IJK C21 C22 SING Y N 27 
A1IJK C28 O35 DOUB N N 28 
A1IJK C28 C27 SING N N 29 
A1IJK C22 C27 SING N N 30 
A1IJK C22 O23 DOUB Y N 31 
A1IJK C25 C34 SING N N 32 
A1IJK C25 C24 DOUB Y N 33 
A1IJK C34 C33 DOUB N N 34 
A1IJK O23 C24 SING Y N 35 
A1IJK C24 C31 SING N N 36 
A1IJK C33 C32 SING N N 37 
A1IJK C31 C32 SING N N 38 
A1IJK C32 O36 DOUB N N 39 
A1IJK C1  H1  SING N N 40 
A1IJK C1  H2  SING N N 41 
A1IJK C1  H3  SING N N 42 
A1IJK C2  H4  SING N N 43 
A1IJK C3  H5  SING N N 44 
A1IJK C3  H6  SING N N 45 
A1IJK C6  H7  SING N N 46 
A1IJK C6  H8  SING N N 47 
A1IJK C7  H9  SING N N 48 
A1IJK C7  H10 SING N N 49 
A1IJK O5  H11 SING N N 50 
A1IJK C8  H12 SING N N 51 
A1IJK C8  H13 SING N N 52 
A1IJK N9  H14 SING N N 53 
A1IJK C33 H15 SING N N 54 
A1IJK C34 H16 SING N N 55 
A1IJK C12 H17 SING N N 56 
A1IJK C13 H18 SING N N 57 
A1IJK C16 H19 SING N N 58 
A1IJK C27 H20 SING N N 59 
A1IJK C27 H21 SING N N 60 
A1IJK C29 H22 SING N N 61 
A1IJK C30 H23 SING N N 62 
A1IJK C31 H24 SING N N 63 
A1IJK C31 H25 SING N N 64 
A1IJK O18 H26 SING N N 65 
A1IJK O23 H27 SING N N 66 
# 
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 
A1IJK InChI            InChI                1.06  "InChI=1S/C27H27NO8/c1-15(29)14-35-10-2-9-28-26(32)16-3-6-19(27(33)34)22(11-16)25-20-7-4-17(30)12-23(20)36-24-13-18(31)5-8-21(24)25/h3-8,11,15,29,36H,2,9-10,12-14H2,1H3,(H,28,32)(H,33,34)/t15-/m1/s1" 
A1IJK InChIKey         InChI                1.06  GVYCNBHUBWDBFF-OAHLLOKOSA-N                                                                                                                                                                             
A1IJK SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24"                                                                                                                              
A1IJK SMILES           CACTVS               3.385 "C[CH](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24"                                                                                                                                
A1IJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O"                                                                                                                            
A1IJK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IJK 
_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        "2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2~{R})-2-oxidanylpropoxy]propylcarbamoyl]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 
A1IJK "Create component" 2024-08-01 PDBE 
A1IJK "Initial release"  2025-01-15 RCSB 
# 
