data_A1IGY
# 
_chem_comp.id                                    A1IGY 
_chem_comp.name                                  "(Z)-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-[(~{Z})-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                     A1IGY 
_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        9FXM 
_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 
A1IGY C01  C1  C  0 1 N N N N N N 121.330 130.291 164.488 3.912  -2.565 0.780  C01  A1IGY 1  
A1IGY C02  C2  C  0 1 Y N N N N N 121.438 128.433 162.748 1.891  -1.530 0.111  C02  A1IGY 2  
A1IGY C03  C3  C  0 1 Y N N N N N 121.937 127.556 163.671 2.627  -0.500 -0.463 C03  A1IGY 3  
A1IGY C04  C4  C  0 1 N N N N N N 122.159 128.038 165.107 4.032  -0.541 -0.397 C04  A1IGY 4  
A1IGY C05  C5  C  0 1 Y N N N N N 121.754 126.508 161.769 0.479  -0.127 -0.751 C05  A1IGY 5  
A1IGY C06  C6  C  0 1 Y N N N N N 122.096 126.291 159.632 -1.842 -0.215 -0.809 C06  A1IGY 6  
A1IGY C07  C7  C  0 1 N N N N N N 122.067 129.834 166.825 6.096  -1.624 0.296  C07  A1IGY 7  
A1IGY C08  C8  C  0 1 N N N N N N 120.817 129.643 167.674 6.642  -2.368 -0.925 C08  A1IGY 8  
A1IGY C09  C9  C  0 1 N N N N N N 121.191 129.318 169.113 8.170  -2.418 -0.851 C09  A1IGY 9  
A1IGY C10  C10 C  0 1 N N N N N N 120.589 130.755 162.132 1.815  -3.665 1.348  C10  A1IGY 10 
A1IGY C11  C11 C  0 1 Y N N N N N 123.397 126.694 159.422 -1.860 -1.120 0.247  C11  A1IGY 11 
A1IGY C12  C12 C  0 1 Y N N N N N 123.693 127.464 158.315 -3.020 -1.787 0.568  C12  A1IGY 12 
A1IGY C13  C13 C  0 1 Y N N N N N 122.720 127.852 157.416 -4.187 -1.553 -0.168 C13  A1IGY 13 
A1IGY C14  C14 C  0 1 Y N N N N N 121.409 127.442 157.636 -4.166 -0.638 -1.233 C14  A1IGY 14 
A1IGY C15  C15 C  0 1 Y N N N N N 121.101 126.678 158.754 -2.994 0.028  -1.543 C15  A1IGY 15 
A1IGY C16  C16 C  0 1 N N N N N N 122.646 125.160 163.651 2.003  1.627  -1.719 C16  A1IGY 16 
A1IGY C17  C17 C  0 1 Y N N N N N 121.478 124.234 163.982 2.063  2.767  -0.735 C17  A1IGY 17 
A1IGY C18  C18 C  0 1 Y N N N N N 120.922 123.427 163.004 0.918  3.479  -0.432 C18  A1IGY 18 
A1IGY C19  C19 C  0 1 Y N N N N N 119.861 122.592 163.315 0.972  4.524  0.471  C19  A1IGY 19 
A1IGY C20  C20 C  0 1 Y N N N N N 119.352 122.568 164.602 2.173  4.859  1.070  C20  A1IGY 20 
A1IGY C21  C21 C  0 1 Y N N N N N 119.906 123.378 165.578 3.319  4.146  0.766  C21  A1IGY 21 
A1IGY C22  C22 C  0 1 Y N N N N N 120.967 124.211 165.269 3.262  3.096  -0.132 C22  A1IGY 22 
A1IGY C23  C23 C  0 1 Y N N N N N 125.407 129.299 156.000 -5.056 -1.715 2.373  C23  A1IGY 23 
A1IGY C24  C24 C  0 1 Y N N N N N 126.168 129.957 155.045 -5.086 -2.170 3.694  C24  A1IGY 24 
A1IGY C25  C25 C  0 1 Y N N N N N 127.529 130.146 155.225 -4.503 -1.419 4.692  C25  A1IGY 25 
A1IGY C26  C26 C  0 1 Y N N N N N 128.156 129.691 156.373 -3.888 -0.217 4.389  C26  A1IGY 26 
A1IGY C27  C27 C  0 1 Y N N N N N 127.409 129.042 157.338 -3.853 0.240  3.083  C27  A1IGY 27 
A1IGY C28  C28 C  0 1 Y N N N N N 126.050 128.859 157.148 -4.433 -0.501 2.074  C28  A1IGY 28 
A1IGY C29  C29 C  0 1 N N N N N N 119.783 126.873 155.917 -5.197 0.538  -3.022 C29  A1IGY 29 
A1IGY F01  F1  F  0 1 N N N N N N 118.525 127.310 155.613 -4.813 1.783  -2.512 F01  A1IGY 30 
A1IGY F02  F2  F  0 1 N N N N N N 120.491 126.748 154.759 -6.439 0.655  -3.654 F02  A1IGY 31 
A1IGY F03  F3  F  0 1 N N N N N N 119.685 125.651 156.517 -4.243 0.099  -3.947 F03  A1IGY 32 
A1IGY N01  N1  N  0 1 N N N N N N 121.850 129.381 165.468 4.634  -1.577 0.224  N01  A1IGY 33 
A1IGY N02  N2  N  0 1 N N N N N N 121.116 129.837 163.123 2.566  -2.566 0.735  N02  A1IGY 34 
A1IGY N03  N3  N  0 1 Y N N N N N 121.332 127.780 161.580 0.600  -1.258 -0.091 N03  A1IGY 35 
A1IGY N04  N4  N  0 1 Y N N N N N 122.129 126.377 163.057 1.705  0.382  -1.006 N04  A1IGY 36 
A1IGY N05  N5  N  0 1 N N N N N N 122.977 128.678 156.235 -5.337 -2.215 0.144  N05  A1IGY 37 
A1IGY N06  N6  N  0 1 N N N N N N 123.973 129.179 155.707 -5.627 -2.458 1.377  N06  A1IGY 38 
A1IGY O01  O1  O  0 1 N N N N N N 122.587 127.302 165.924 4.699  0.351  -0.893 O01  A1IGY 39 
A1IGY O02  O2  O  0 1 N N N N N N 121.074 131.407 164.788 4.488  -3.483 1.331  O02  A1IGY 40 
A1IGY O03  O3  O  0 1 N N N N N N 121.798 125.534 160.766 -0.692 0.438  -1.120 O03  A1IGY 41 
A1IGY O04  O4  O  0 1 N N N N N N 122.293 130.116 169.446 8.680  -3.112 -1.991 O04  A1IGY 42 
A1IGY O05  O5  O  0 1 N N N N N N 120.391 127.834 156.747 -5.293 -0.406 -1.953 O05  A1IGY 43 
A1IGY CL01 CL1 CL 0 0 N N N N N N 117.985 121.494 165.002 2.243  6.172  2.203  CL01 A1IGY 44 
A1IGY H1   H1  H  0 1 N N N N N N 122.893 129.259 167.268 6.399  -2.146 1.204  H1   A1IGY 45 
A1IGY H2   H2  H  0 1 N N N N N N 122.331 130.902 166.809 6.493  -0.609 0.310  H2   A1IGY 46 
A1IGY H3   H3  H  0 1 N N N N N N 120.222 130.568 167.655 6.246  -3.383 -0.939 H3   A1IGY 47 
A1IGY H4   H4  H  0 1 N N N N N N 120.222 128.816 167.260 6.340  -1.847 -1.833 H4   A1IGY 48 
A1IGY H5   H5  H  0 1 N N N N N N 120.347 129.543 169.782 8.566  -1.403 -0.836 H5   A1IGY 49 
A1IGY H6   H6  H  0 1 N N N N N N 121.456 128.254 169.202 8.472  -2.939 0.057  H6   A1IGY 50 
A1IGY H7   H7  H  0 1 N N N N N N 120.416 131.737 162.597 1.659  -4.453 0.612  H7   A1IGY 51 
A1IGY H8   H8  H  0 1 N N N N N N 121.312 130.861 161.310 2.377  -4.063 2.193  H8   A1IGY 52 
A1IGY H9   H9  H  0 1 N N N N N N 119.640 130.363 161.738 0.850  -3.296 1.695  H9   A1IGY 53 
A1IGY H10  H10 H  0 1 N N N N N N 124.176 126.411 160.115 -0.960 -1.301 0.816  H10  A1IGY 54 
A1IGY H11  H11 H  0 1 N N N N N N 124.715 127.771 158.148 -3.030 -2.490 1.388  H11  A1IGY 55 
A1IGY H12  H12 H  0 1 N N N N N N 120.078 126.385 158.939 -2.974 0.733  -2.361 H12  A1IGY 56 
A1IGY H13  H13 H  0 1 N N N N N N 123.322 124.661 162.941 1.221  1.821  -2.453 H13  A1IGY 57 
A1IGY H14  H14 H  0 1 N N N N N N 123.196 125.404 164.572 2.963  1.534  -2.226 H14  A1IGY 58 
A1IGY H15  H15 H  0 1 N N N N N N 121.315 123.448 161.998 -0.020 3.218  -0.900 H15  A1IGY 59 
A1IGY H16  H16 H  0 1 N N N N N N 119.431 121.959 162.553 0.077  5.081  0.707  H16  A1IGY 60 
A1IGY H17  H17 H  0 1 N N N N N N 119.510 123.360 166.582 4.257  4.406  1.234  H17  A1IGY 61 
A1IGY H18  H18 H  0 1 N N N N N N 121.397 124.843 166.032 4.156  2.537  -0.365 H18  A1IGY 62 
A1IGY H19  H19 H  0 1 N N N N N N 125.693 130.327 154.148 -5.566 -3.108 3.932  H19  A1IGY 63 
A1IGY H20  H20 H  0 1 N N N N N N 128.105 130.652 154.464 -4.526 -1.769 5.714  H20  A1IGY 64 
A1IGY H21  H21 H  0 1 N N N N N N 129.216 129.842 156.513 -3.433 0.368  5.175  H21  A1IGY 65 
A1IGY H22  H22 H  0 1 N N N N N N 127.884 128.679 158.237 -3.372 1.179  2.853  H22  A1IGY 66 
A1IGY H23  H23 H  0 1 N N N N N N 125.475 128.360 157.914 -4.405 -0.143 1.055  H23  A1IGY 67 
A1IGY H24  H24 H  0 1 N N N N N N 122.554 129.938 170.342 9.644  -3.182 -2.010 H24  A1IGY 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 
A1IGY F02 C29  SING N N 1  
A1IGY C24 C25  DOUB Y N 2  
A1IGY C24 C23  SING Y N 3  
A1IGY C25 C26  SING Y N 4  
A1IGY F01 C29  SING N N 5  
A1IGY N06 C23  SING N N 6  
A1IGY N06 N05  DOUB N N 7  
A1IGY C29 F03  SING N N 8  
A1IGY C29 O05  SING N N 9  
A1IGY C23 C28  DOUB Y N 10 
A1IGY N05 C13  SING N N 11 
A1IGY C26 C27  DOUB Y N 12 
A1IGY O05 C14  SING N N 13 
A1IGY C28 C27  SING Y N 14 
A1IGY C13 C14  DOUB Y N 15 
A1IGY C13 C12  SING Y N 16 
A1IGY C14 C15  SING Y N 17 
A1IGY C12 C11  DOUB Y N 18 
A1IGY C15 C06  DOUB Y N 19 
A1IGY C11 C06  SING Y N 20 
A1IGY C06 O03  SING N N 21 
A1IGY O03 C05  SING N N 22 
A1IGY N03 C05  DOUB Y N 23 
A1IGY N03 C02  SING Y N 24 
A1IGY C05 N04  SING Y N 25 
A1IGY C10 N02  SING N N 26 
A1IGY C02 N02  SING N N 27 
A1IGY C02 C03  DOUB Y N 28 
A1IGY C18 C19  DOUB Y N 29 
A1IGY C18 C17  SING Y N 30 
A1IGY N04 C16  SING N N 31 
A1IGY N04 C03  SING Y N 32 
A1IGY N02 C01  SING N N 33 
A1IGY C19 C20  SING Y N 34 
A1IGY C16 C17  SING N N 35 
A1IGY C03 C04  SING N N 36 
A1IGY C17 C22  DOUB Y N 37 
A1IGY C01 O02  DOUB N N 38 
A1IGY C01 N01  SING N N 39 
A1IGY C20 CL01 SING N N 40 
A1IGY C20 C21  DOUB Y N 41 
A1IGY C04 N01  SING N N 42 
A1IGY C04 O01  DOUB N N 43 
A1IGY C22 C21  SING Y N 44 
A1IGY N01 C07  SING N N 45 
A1IGY C07 C08  SING N N 46 
A1IGY C08 C09  SING N N 47 
A1IGY C09 O04  SING N N 48 
A1IGY C07 H1   SING N N 49 
A1IGY C07 H2   SING N N 50 
A1IGY C08 H3   SING N N 51 
A1IGY C08 H4   SING N N 52 
A1IGY C09 H5   SING N N 53 
A1IGY C09 H6   SING N N 54 
A1IGY C10 H7   SING N N 55 
A1IGY C10 H8   SING N N 56 
A1IGY C10 H9   SING N N 57 
A1IGY C11 H10  SING N N 58 
A1IGY C12 H11  SING N N 59 
A1IGY C15 H12  SING N N 60 
A1IGY C16 H13  SING N N 61 
A1IGY C16 H14  SING N N 62 
A1IGY C18 H15  SING N N 63 
A1IGY C19 H16  SING N N 64 
A1IGY C21 H17  SING N N 65 
A1IGY C22 H18  SING N N 66 
A1IGY C24 H19  SING N N 67 
A1IGY C25 H20  SING N N 68 
A1IGY C26 H21  SING N N 69 
A1IGY C27 H22  SING N N 70 
A1IGY C28 H23  SING N N 71 
A1IGY 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 
A1IGY 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-" 
A1IGY InChIKey         InChI                1.06  RLPPTOPHMTXQKJ-KXYMVQBMSA-N                                                                                                                                                                                    
A1IGY 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"                                                                                                                               
A1IGY 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"                                                                                                                               
A1IGY 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"                                                                                                                             
A1IGY 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           A1IGY 
_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-[(~{Z})-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 
A1IGY "Create component" 2024-07-02 PDBE 
A1IGY "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IGY 
_pdbx_chem_comp_synonyms.name         "7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{Z})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
