data_A1IGW
# 
_chem_comp.id                                    A1IGW 
_chem_comp.name                                  "(E)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H24 Cl F3 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{E})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-02 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        628.986 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGW 
_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        9FXL 
_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 
A1IGW C01  C1  C  0 1 N N N N N N 121.848 133.464 108.615 3.554   -2.930 -1.363 C01  A1IGW 1  
A1IGW C02  C2  C  0 1 Y N N N N N 121.035 135.213 110.297 1.872   -1.702 -0.239 C02  A1IGW 2  
A1IGW C03  C3  C  0 1 Y N N N N N 120.933 136.139 109.294 2.861   -0.976 0.414  C03  A1IGW 3  
A1IGW C04  C4  C  0 1 N N N N N N 121.295 135.756 107.852 4.213   -1.263 0.147  C04  A1IGW 4  
A1IGW C05  C5  C  0 1 Y N N N N N 120.323 137.086 111.170 0.878   -0.276 1.059  C05  A1IGW 5  
A1IGW C06  C6  C  0 1 Y N N N N N 119.351 137.593 113.255 -1.390  0.153  1.323  C06  A1IGW 6  
A1IGW C07  C7  C  0 1 N N N N N N 122.087 134.063 106.197 5.924   -2.537 -1.018 C07  A1IGW 7  
A1IGW C08  C8  C  0 1 N N N N N N 120.843 133.917 105.322 6.419   -3.612 -0.049 C08  A1IGW 8  
A1IGW C09  C9  C  0 1 N N N N N N 121.191 133.893 103.837 7.887   -3.928 -0.343 C09  A1IGW 9  
A1IGW C10  C10 C  0 1 N N N N N N 121.613 132.846 111.046 1.227   -3.468 -1.839 C10  A1IGW 10 
A1IGW C11  C11 C  0 1 Y N N N N N 120.129 137.563 114.401 -2.020  -1.003 1.775  C11  A1IGW 11 
A1IGW C12  C12 C  0 1 Y N N N N N 119.592 137.095 115.592 -3.323  -1.266 1.418  C12  A1IGW 12 
A1IGW C13  C13 C  0 1 Y N N N N N 118.277 136.666 115.637 -4.017  -0.371 0.597  C13  A1IGW 13 
A1IGW C14  C14 C  0 1 Y N N N N N 117.500 136.702 114.492 -3.378  0.794  0.142  C14  A1IGW 14 
A1IGW C15  C15 C  0 1 Y N N N N N 118.035 137.172 113.302 -2.069  1.048  0.508  C15  A1IGW 15 
A1IGW C16  C16 C  0 1 N N N N N N 120.243 138.525 109.155 2.824   0.910  2.126  C16  A1IGW 16 
A1IGW C17  C17 C  0 1 Y N N N N N 118.751 138.616 108.841 3.032   2.203  1.378  C17  A1IGW 17 
A1IGW C18  C18 C  0 1 Y N N N N N 117.854 138.976 109.831 2.043   3.168  1.380  C18  A1IGW 18 
A1IGW C19  C19 C  0 1 Y N N N N N 116.502 139.056 109.545 2.233   4.354  0.695  C19  A1IGW 19 
A1IGW C20  C20 C  0 1 Y N N N N N 116.048 138.773 108.269 3.413   4.573  0.007  C20  A1IGW 20 
A1IGW C21  C21 C  0 1 Y N N N N N 116.944 138.410 107.279 4.402   3.606  0.006  C21  A1IGW 21 
A1IGW C22  C22 C  0 1 Y N N N N N 118.296 138.330 107.564 4.214   2.424  0.696  C22  A1IGW 22 
A1IGW C23  C23 C  0 1 Y N N N N N 117.757 135.632 119.125 -7.185  -1.957 0.301  C23  A1IGW 23 
A1IGW C24  C24 C  0 1 Y N N N N N 116.430 135.226 119.127 -7.820  -3.117 0.754  C24  A1IGW 24 
A1IGW C25  C25 C  0 1 Y N N N N N 115.850 134.759 120.296 -9.127  -3.368 0.393  C25  A1IGW 25 
A1IGW C26  C26 C  0 1 Y N N N N N 116.594 134.699 121.465 -9.810  -2.475 -0.414 C26  A1IGW 26 
A1IGW C27  C27 C  0 1 Y N N N N N 117.919 135.108 121.464 -9.187  -1.325 -0.866 C27  A1IGW 27 
A1IGW C28  C28 C  0 1 Y N N N N N 118.498 135.575 120.295 -7.880  -1.060 -0.514 C28  A1IGW 28 
A1IGW C29  C29 C  0 1 N N N N N N 115.965 134.988 114.009 -3.330  2.832  -1.080 C29  A1IGW 29 
A1IGW F01  F1  F  0 1 N N N N N N 115.494 135.095 112.731 -2.935  3.571  0.041  F01  A1IGW 30 
A1IGW F02  F2  F  0 1 N N N N N N 117.142 134.297 114.008 -4.159  3.618  -1.888 F02  A1IGW 31 
A1IGW F03  F3  F  0 1 N N N N N N 115.051 134.325 114.774 -2.200  2.446  -1.807 F03  A1IGW 32 
A1IGW N01  N1  N  0 1 N N N N N N 121.739 134.432 107.557 4.519   -2.235 -0.737 N01  A1IGW 33 
A1IGW N02  N2  N  0 1 N N N N N N 121.502 133.831 109.986 2.249   -2.688 -1.136 N02  A1IGW 34 
A1IGW N03  N3  N  0 1 Y N N N N N 120.660 135.805 111.455 0.693   -1.242 0.184  N03  A1IGW 35 
A1IGW N04  N4  N  0 1 Y N N N N N 120.498 137.278 109.846 2.203   -0.074 1.236  N04  A1IGW 36 
A1IGW N05  N5  N  0 1 N N N N N N 117.702 136.172 116.879 -5.307  -0.628 0.240  N05  A1IGW 37 
A1IGW N06  N6  N  0 1 N N N N N N 118.363 136.126 117.898 -5.890  -1.699 0.659  N06  A1IGW 38 
A1IGW O01  O1  O  0 1 N N N N N N 121.208 136.552 106.980 5.097   -0.640 0.708  O01  A1IGW 39 
A1IGW O02  O2  O  0 1 N N N N N N 122.217 132.366 108.374 3.867   -3.796 -2.157 O02  A1IGW 40 
A1IGW O03  O3  O  0 1 N N N N N N 119.882 138.081 112.053 -0.106  0.408  1.685  O03  A1IGW 41 
A1IGW O04  O4  O  0 1 N N N N N N 122.305 134.721 103.634 8.349   -4.932 0.563  O04  A1IGW 42 
A1IGW O05  O5  O  0 1 N N N N N N 116.169 136.269 114.535 -4.044  1.669  -0.655 O05  A1IGW 43 
A1IGW CL01 CL1 CL 0 0 N N N N N N 114.305 138.875 107.901 3.652   6.062  -0.854 CL01 A1IGW 44 
A1IGW H1   H1  H  0 1 N N N N N N 122.627 133.105 106.213 6.522   -1.634 -0.896 H1   A1IGW 45 
A1IGW H2   H2  H  0 1 N N N N N N 122.735 134.842 105.770 6.020   -2.900 -2.042 H2   A1IGW 46 
A1IGW H3   H3  H  0 1 N N N N N N 120.170 134.766 105.516 6.323   -3.250 0.975  H3   A1IGW 47 
A1IGW H4   H4  H  0 1 N N N N N N 120.333 132.978 105.583 5.821   -4.515 -0.171 H4   A1IGW 48 
A1IGW H5   H5  H  0 1 N N N N N N 120.339 134.265 103.249 7.983   -4.290 -1.366 H5   A1IGW 49 
A1IGW H6   H6  H  0 1 N N N N N N 121.430 132.865 103.527 8.484   -3.025 -0.220 H6   A1IGW 50 
A1IGW H7   H7  H  0 1 N N N N N N 121.313 133.300 112.002 1.710   -4.191 -2.497 H7   A1IGW 51 
A1IGW H8   H8  H  0 1 N N N N N N 120.956 131.992 110.823 0.609   -3.996 -1.112 H8   A1IGW 52 
A1IGW H9   H9  H  0 1 N N N N N N 122.654 132.499 111.116 0.602   -2.799 -2.430 H9   A1IGW 53 
A1IGW H10  H10 H  0 1 N N N N N N 121.153 137.904 114.367 -1.485  -1.695 2.408  H10  A1IGW 54 
A1IGW H11  H11 H  0 1 N N N N N N 120.200 137.066 116.484 -3.809  -2.164 1.770  H11  A1IGW 55 
A1IGW H12  H12 H  0 1 N N N N N N 117.424 137.209 112.412 -1.574  1.943  0.161  H12  A1IGW 56 
A1IGW H13  H13 H  0 1 N N N N N N 120.820 138.554 108.219 3.786   0.532  2.471  H13  A1IGW 57 
A1IGW H14  H14 H  0 1 N N N N N N 120.539 139.370 109.795 2.174   1.087  2.983  H14  A1IGW 58 
A1IGW H15  H15 H  0 1 N N N N N N 118.209 139.195 110.827 1.121   2.997  1.917  H15  A1IGW 59 
A1IGW H16  H16 H  0 1 N N N N N N 115.802 139.339 110.317 1.460   5.108  0.696  H16  A1IGW 60 
A1IGW H17  H17 H  0 1 N N N N N N 116.588 138.189 106.284 5.326   3.779  -0.527 H17  A1IGW 61 
A1IGW H18  H18 H  0 1 N N N N N N 118.995 138.045 106.792 4.986   1.669  0.695  H18  A1IGW 62 
A1IGW H19  H19 H  0 1 N N N N N N 115.849 135.274 118.218 -7.289  -3.815 1.383  H19  A1IGW 63 
A1IGW H20  H20 H  0 1 N N N N N N 114.818 134.442 120.297 -9.620  -4.264 0.742  H20  A1IGW 64 
A1IGW H21  H21 H  0 1 N N N N N N 116.142 134.334 122.375 -10.833 -2.677 -0.693 H21  A1IGW 65 
A1IGW H22  H22 H  0 1 N N N N N N 118.499 135.063 122.374 -9.725  -0.633 -1.497 H22  A1IGW 66 
A1IGW H23  H23 H  0 1 N N N N N N 119.529 135.895 120.295 -7.395  -0.162 -0.867 H23  A1IGW 67 
A1IGW H24  H24 H  0 1 N N N N N N 122.538 134.719 102.713 9.274   -5.182 0.435  H24  A1IGW 68 
# 
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 
A1IGW O04  C09 SING N N 1  
A1IGW C09  C08 SING N N 2  
A1IGW C08  C07 SING N N 3  
A1IGW C07  N01 SING N N 4  
A1IGW O01  C04 DOUB N N 5  
A1IGW C21  C22 DOUB Y N 6  
A1IGW C21  C20 SING Y N 7  
A1IGW N01  C04 SING N N 8  
A1IGW N01  C01 SING N N 9  
A1IGW C22  C17 SING Y N 10 
A1IGW C04  C03 SING N N 11 
A1IGW CL01 C20 SING N N 12 
A1IGW C20  C19 DOUB Y N 13 
A1IGW O02  C01 DOUB N N 14 
A1IGW C01  N02 SING N N 15 
A1IGW C17  C16 SING N N 16 
A1IGW C17  C18 DOUB Y N 17 
A1IGW C16  N04 SING N N 18 
A1IGW C03  N04 SING Y N 19 
A1IGW C03  C02 DOUB Y N 20 
A1IGW C19  C18 SING Y N 21 
A1IGW N04  C05 SING Y N 22 
A1IGW N02  C02 SING N N 23 
A1IGW N02  C10 SING N N 24 
A1IGW C02  N03 SING Y N 25 
A1IGW C05  N03 DOUB Y N 26 
A1IGW C05  O03 SING N N 27 
A1IGW O03  C06 SING N N 28 
A1IGW F01  C29 SING N N 29 
A1IGW C06  C15 DOUB Y N 30 
A1IGW C06  C11 SING Y N 31 
A1IGW C15  C14 SING Y N 32 
A1IGW F02  C29 SING N N 33 
A1IGW C29  O05 SING N N 34 
A1IGW C29  F03 SING N N 35 
A1IGW C11  C12 DOUB Y N 36 
A1IGW C14  O05 SING N N 37 
A1IGW C14  C13 DOUB Y N 38 
A1IGW C12  C13 SING Y N 39 
A1IGW C13  N05 SING N N 40 
A1IGW N05  N06 DOUB N N 41 
A1IGW N06  C23 SING N N 42 
A1IGW C23  C24 DOUB Y N 43 
A1IGW C23  C28 SING Y N 44 
A1IGW C24  C25 SING Y N 45 
A1IGW C28  C27 DOUB Y N 46 
A1IGW C25  C26 DOUB Y N 47 
A1IGW C27  C26 SING Y N 48 
A1IGW C07  H1  SING N N 49 
A1IGW C07  H2  SING N N 50 
A1IGW C08  H3  SING N N 51 
A1IGW C08  H4  SING N N 52 
A1IGW C09  H5  SING N N 53 
A1IGW C09  H6  SING N N 54 
A1IGW C10  H7  SING N N 55 
A1IGW C10  H8  SING N N 56 
A1IGW C10  H9  SING N N 57 
A1IGW C11  H10 SING N N 58 
A1IGW C12  H11 SING N N 59 
A1IGW C15  H12 SING N N 60 
A1IGW C16  H13 SING N N 61 
A1IGW C16  H14 SING N N 62 
A1IGW C18  H15 SING N N 63 
A1IGW C19  H16 SING N N 64 
A1IGW C21  H17 SING N N 65 
A1IGW C22  H18 SING N N 66 
A1IGW C24  H19 SING N N 67 
A1IGW C25  H20 SING N N 68 
A1IGW C26  H21 SING N N 69 
A1IGW C27  H22 SING N N 70 
A1IGW C28  H23 SING N N 71 
A1IGW O04  H24 SING N N 72 
# 
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 
A1IGW InChI            InChI                1.06  "InChI=1S/C29H24ClF3N6O5/c1-37-25-24(26(41)38(28(37)42)14-5-15-40)39(17-18-8-10-19(30)11-9-18)27(34-25)43-21-12-13-22(23(16-21)44-29(31,32)33)36-35-20-6-3-2-4-7-20/h2-4,6-13,16,40H,5,14-15,17H2,1H3/b36-35+" 
A1IGW InChIKey         InChI                1.06  RLPPTOPHMTXQKJ-ULDVOPSXSA-N                                                                                                                                                                                    
A1IGW SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12"                                                                                                                               
A1IGW SMILES           CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12"                                                                                                                               
A1IGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)/N=N/c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO"                                                                                                                             
A1IGW SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)N=Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IGW 
_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        "7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{E})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGW "Create component" 2024-07-02 PDBE 
A1IGW "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IGW 
_pdbx_chem_comp_synonyms.name         "7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{E})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
