data_TIJ
# 
_chem_comp.id                                    TIJ 
_chem_comp.name                                  "5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H17 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-05 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        383.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TIJ 
_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        8C4W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
TIJ C10 C1  C 0 1 Y N N N N N 33.259 -5.000 -22.814 4.528  -2.223 0.326  C10 TIJ 1  
TIJ C13 C2  C 0 1 Y N N N N N 32.060 -6.039 -25.122 6.197  -0.378 1.533  C13 TIJ 2  
TIJ C15 C3  C 0 1 Y N N N N N 32.605 -2.204 -21.352 2.392  1.307  -0.784 C15 TIJ 3  
TIJ C17 C4  C 0 1 Y N N N N N 30.761 -2.683 -19.840 2.707  3.645  -0.357 C17 TIJ 4  
TIJ C20 C5  C 0 1 Y N N N N N 33.267 -1.569 -20.330 1.026  1.451  -0.491 C20 TIJ 5  
TIJ C22 C6  C 0 1 Y N N N N N 36.000 0.836  -18.122 -3.138 0.405  0.206  C22 TIJ 6  
TIJ C24 C7  C 0 1 Y N N N N N 36.432 1.876  -15.986 -5.331 1.101  0.896  C24 TIJ 7  
TIJ C26 C8  C 0 1 Y N N N N N 37.473 2.609  -16.557 -5.836 -0.165 0.621  C26 TIJ 8  
TIJ C02 C9  C 0 1 N N N N N N 37.280 1.348  -20.125 -2.725 -1.903 -0.587 C02 TIJ 9  
TIJ C03 C10 C 0 1 N N N N N N 36.467 0.412  -20.837 -1.375 -1.536 -0.769 C03 TIJ 10 
TIJ C04 C11 C 0 1 N N N N N N 35.504 -0.281 -20.105 -0.975 -0.258 -0.461 C04 TIJ 11 
TIJ C05 C12 C 0 1 Y N N N N N 34.526 -1.165 -20.842 0.434  0.111  -0.656 C05 TIJ 12 
TIJ C06 C13 C 0 1 Y N N N N N 34.524 -1.512 -22.185 1.451  -0.719 -1.025 C06 TIJ 13 
TIJ C08 C14 C 0 1 N N N N N N 33.110 -2.691 -23.776 3.911  -0.587 -1.465 C08 TIJ 14 
TIJ C09 C15 C 0 1 Y N N N N N 32.875 -4.178 -23.851 4.668  -0.959 -0.216 C09 TIJ 15 
TIJ C11 C16 C 0 1 Y N N N N N 33.027 -6.360 -22.934 5.219  -2.563 1.474  C11 TIJ 16 
TIJ C12 C17 C 0 1 Y N N N N N 32.432 -6.875 -24.081 6.053  -1.640 2.078  C12 TIJ 17 
TIJ C14 C18 C 0 1 Y N N N N N 32.283 -4.679 -25.003 5.502  -0.037 0.387  C14 TIJ 18 
TIJ C16 C19 C 0 1 Y N N N N N 31.330 -2.786 -21.106 3.226  2.419  -0.713 C16 TIJ 19 
TIJ C18 C20 C 0 1 Y N N N N N 31.427 -2.025 -18.806 1.358  3.785  -0.068 C18 TIJ 20 
TIJ C19 C21 C 0 1 Y N N N N N 32.681 -1.461 -19.035 0.516  2.696  -0.132 C19 TIJ 21 
TIJ C23 C22 C 0 1 Y N N N N N 35.676 0.997  -16.741 -3.990 1.386  0.691  C23 TIJ 22 
TIJ C27 C23 C 0 1 Y N N N N N 37.765 2.449  -17.908 -5.002 -1.156 0.138  C27 TIJ 23 
TIJ C29 C24 C 0 1 Y N N N N N 37.011 1.542  -18.695 -3.646 -0.874 -0.073 C29 TIJ 24 
TIJ N07 N1  N 0 1 Y N N N N N 33.403 -2.167 -22.453 2.612  -0.018 -1.097 N07 TIJ 25 
TIJ O01 O1  O 0 1 N N N N N N 38.305 2.039  -20.775 -3.115 -3.031 -0.846 O01 TIJ 26 
TIJ O21 O2  O 0 1 N N N N N N 35.265 -0.021 -18.843 -1.829 0.667  0.007  O21 TIJ 27 
TIJ O25 O3  O 0 1 N N N N N N 36.143 2.030  -14.641 -6.158 2.067  1.371  O25 TIJ 28 
TIJ O28 O4  O 0 1 N N N N N N 38.792 3.190  -18.513 -5.493 -2.392 -0.131 O28 TIJ 29 
TIJ H1  H1  H 0 1 N N N N N N 33.729 -4.594 -21.930 3.876  -2.944 -0.146 H1  TIJ 30 
TIJ H2  H2  H 0 1 N N N N N N 31.603 -6.443 -26.013 6.848  0.342  2.004  H2  TIJ 31 
TIJ H3  H3  H 0 1 N N N N N N 29.790 -3.119 -19.656 3.358  4.505  -0.303 H3  TIJ 32 
TIJ H4  H4  H 0 1 N N N N N N 38.048 3.296  -15.954 -6.883 -0.375 0.786  H4  TIJ 33 
TIJ H5  H5  H 0 1 N N N N N N 36.594 0.249  -21.897 -0.660 -2.255 -1.144 H5  TIJ 34 
TIJ H6  H6  H 0 1 N N N N N N 35.306 -1.286 -22.895 1.350  -1.775 -1.225 H6  TIJ 35 
TIJ H7  H7  H 0 1 N N N N N N 33.960 -2.449 -24.431 4.482  0.149  -2.030 H7  TIJ 36 
TIJ H8  H8  H 0 1 N N N N N N 32.206 -2.186 -24.147 3.758  -1.476 -2.076 H8  TIJ 37 
TIJ H9  H9  H 0 1 N N N N N N 33.310 -7.025 -22.132 5.106  -3.549 1.900  H9  TIJ 38 
TIJ H10 H10 H 0 1 N N N N N N 32.258 -7.938 -24.161 6.595  -1.907 2.973  H10 TIJ 39 
TIJ H11 H11 H 0 1 N N N N N N 31.998 -4.010 -25.802 5.615  0.949  -0.039 H11 TIJ 40 
TIJ H12 H12 H 0 1 N N N N N N 30.807 -3.304 -21.896 4.278  2.321  -0.936 H12 TIJ 41 
TIJ H13 H13 H 0 1 N N N N N N 30.972 -1.953 -17.829 0.965  4.752  0.210  H13 TIJ 42 
TIJ H14 H14 H 0 1 N N N N N N 33.203 -0.948 -18.240 -0.534 2.808  0.093  H14 TIJ 43 
TIJ H15 H15 H 0 1 N N N N N N 34.860 0.446  -16.296 -3.608 2.372  0.909  H15 TIJ 44 
TIJ H17 H17 H 0 1 N N N N N N 36.741 2.661  -14.258 -6.218 2.095  2.336  H17 TIJ 45 
TIJ H18 H18 H 0 1 N N N N N N 38.852 2.957  -19.432 -5.816 -2.498 -1.037 H18 TIJ 46 
# 
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 
TIJ C13 C14 DOUB Y N 1  
TIJ C13 C12 SING Y N 2  
TIJ C14 C09 SING Y N 3  
TIJ C12 C11 DOUB Y N 4  
TIJ C09 C08 SING N N 5  
TIJ C09 C10 DOUB Y N 6  
TIJ C08 N07 SING N N 7  
TIJ C11 C10 SING Y N 8  
TIJ N07 C06 SING Y N 9  
TIJ N07 C15 SING Y N 10 
TIJ C06 C05 DOUB Y N 11 
TIJ C15 C16 DOUB Y N 12 
TIJ C15 C20 SING Y N 13 
TIJ C16 C17 SING Y N 14 
TIJ C05 C20 SING Y N 15 
TIJ C05 C04 SING N N 16 
TIJ C03 C02 SING N N 17 
TIJ C03 C04 DOUB N N 18 
TIJ O01 C02 DOUB N N 19 
TIJ C20 C19 DOUB Y N 20 
TIJ C02 C29 SING N N 21 
TIJ C04 O21 SING N N 22 
TIJ C17 C18 DOUB Y N 23 
TIJ C19 C18 SING Y N 24 
TIJ O21 C22 SING N N 25 
TIJ C29 C22 DOUB Y N 26 
TIJ C29 C27 SING Y N 27 
TIJ O28 C27 SING N N 28 
TIJ C22 C23 SING Y N 29 
TIJ C27 C26 DOUB Y N 30 
TIJ C23 C24 DOUB Y N 31 
TIJ C26 C24 SING Y N 32 
TIJ C24 O25 SING N N 33 
TIJ C10 H1  SING N N 34 
TIJ C13 H2  SING N N 35 
TIJ C17 H3  SING N N 36 
TIJ C26 H4  SING N N 37 
TIJ C03 H5  SING N N 38 
TIJ C06 H6  SING N N 39 
TIJ C08 H7  SING N N 40 
TIJ C08 H8  SING N N 41 
TIJ C11 H9  SING N N 42 
TIJ C12 H10 SING N N 43 
TIJ C14 H11 SING N N 44 
TIJ C16 H12 SING N N 45 
TIJ C18 H13 SING N N 46 
TIJ C19 H14 SING N N 47 
TIJ C23 H15 SING N N 48 
TIJ O25 H17 SING N N 49 
TIJ O28 H18 SING N N 50 
# 
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 
TIJ InChI            InChI                1.06  "InChI=1S/C24H17NO4/c26-16-10-20(27)24-21(28)12-22(29-23(24)11-16)18-14-25(13-15-6-2-1-3-7-15)19-9-5-4-8-17(18)19/h1-12,14,26-27H,13H2" 
TIJ InChIKey         InChI                1.06  BMIWEBKOGMVKTC-UHFFFAOYSA-N                                                                                                             
TIJ SMILES_CANONICAL CACTVS               3.385 "Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35"                                                                                     
TIJ SMILES           CACTVS               3.385 "Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35"                                                                                     
TIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2cc(c3c2cccc3)C4=CC(=O)c5c(cc(cc5O4)O)O"                                                                                   
TIJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2cc(c3c2cccc3)C4=CC(=O)c5c(cc(cc5O4)O)O"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           TIJ 
_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        "5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TIJ "Create component" 2023-01-05 EBI  
TIJ "Initial release"  2023-11-22 RCSB 
# 
