data_A1IIF
# 
_chem_comp.id                                    A1IIF 
_chem_comp.name                                  "8-[3-chloranyl-4-[(~{Z})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 Cl2 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        579.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIF 
_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        9G4Z 
_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 
A1IIF C10  C1  C  0 1 Y N N N N N 175.530 155.098 131.624 3.698  -1.214 -0.855 C10  A1IIF 1  
A1IIF C11  C2  C  0 1 Y N N N N N 176.077 155.938 132.578 4.787  -0.376 -1.115 C11  A1IIF 2  
A1IIF C02  C3  C  0 1 N N N N N N 177.498 156.442 124.886 -3.452 -0.788 -0.381 C02  A1IIF 3  
A1IIF C03  C4  C  0 1 Y N N N N N 177.796 156.153 126.362 -2.089 -0.486 -0.561 C03  A1IIF 4  
A1IIF C04  C5  C  0 1 Y N N N N N 177.982 157.193 127.225 -1.129 -1.374 -0.090 C04  A1IIF 5  
A1IIF C06  C6  C  0 1 Y N N N N N 178.201 155.339 128.347 -0.078 0.288  -1.005 C06  A1IIF 6  
A1IIF C08  C7  C  0 1 Y N N N N N 177.633 154.948 130.480 2.200  0.596  -1.335 C08  A1IIF 7  
A1IIF C09  C8  C  0 1 Y N N N N N 176.296 154.605 130.579 2.415  -0.726 -0.965 C09  A1IIF 8  
A1IIF C14  C9  C  0 1 Y N N N N N 172.939 155.826 133.798 5.564  -1.880 0.989  C14  A1IIF 9  
A1IIF C15  C10 C  0 1 Y N N N N N 172.666 155.199 132.596 5.643  -3.034 1.773  C15  A1IIF 10 
A1IIF C16  C11 C  0 1 Y N N N N N 171.408 154.682 132.333 4.856  -3.155 2.898  C16  A1IIF 11 
A1IIF C17  C12 C  0 1 Y N N N N N 170.394 154.802 133.264 3.989  -2.136 3.253  C17  A1IIF 12 
A1IIF C18  C13 C  0 1 Y N N N N N 170.647 155.441 134.461 3.905  -0.990 2.482  C18  A1IIF 13 
A1IIF C19  C14 C  0 1 Y N N N N N 171.909 155.952 134.718 4.690  -0.853 1.357  C19  A1IIF 14 
A1IIF C20  C15 C  0 1 Y N N N N N 177.417 156.282 132.463 4.567  0.957  -1.481 C20  A1IIF 15 
A1IIF C22  C16 C  0 1 Y N N N N N 178.192 155.792 131.423 3.278  1.437  -1.584 C22  A1IIF 16 
A1IIF C24  C17 C  0 1 N N N N N N 177.817 153.662 126.544 -1.976 1.750  -1.778 C24  A1IIF 17 
A1IIF C25  C18 C  0 1 Y N N N N N 179.200 153.141 126.166 -2.162 2.834  -0.748 C25  A1IIF 18 
A1IIF C26  C19 C  0 1 Y N N N N N 179.613 153.180 124.845 -3.344 2.916  -0.036 C26  A1IIF 19 
A1IIF C27  C20 C  0 1 Y N N N N N 180.865 152.708 124.496 -3.514 3.910  0.909  C27  A1IIF 20 
A1IIF C28  C21 C  0 1 Y N N N N N 181.704 152.196 125.468 -2.502 4.824  1.141  C28  A1IIF 21 
A1IIF C30  C22 C  0 1 Y N N N N N 181.293 152.155 126.788 -1.320 4.742  0.428  C30  A1IIF 22 
A1IIF C31  C23 C  0 1 Y N N N N N 180.040 152.627 127.138 -1.148 3.744  -0.512 C31  A1IIF 23 
A1IIF C33  C24 C  0 1 N N N N N N 178.094 159.692 127.683 -0.556 -3.487 1.052  C33  A1IIF 24 
A1IIF C34  C25 C  0 1 N N N N N N 177.609 158.874 125.352 -2.860 -2.783 0.697  C34  A1IIF 25 
A1IIF C36  C26 C  0 1 N N N N N N 177.125 158.098 123.045 -5.214 -2.251 0.435  C36  A1IIF 26 
A1IIF C37  C27 C  0 1 N N N N N N 178.311 157.855 122.127 -5.723 -3.050 -0.766 C37  A1IIF 27 
A1IIF C38  C28 C  0 1 N N N N N N 178.082 158.554 120.793 -7.203 -3.383 -0.567 C38  A1IIF 28 
A1IIF N05  N1  N  0 1 Y N N N N N 178.228 156.684 128.445 0.068  -0.861 -0.382 N05  A1IIF 29 
A1IIF N12  N2  N  0 1 N N N N N N 175.348 156.528 133.705 6.060  -0.856 -1.011 N12  A1IIF 30 
A1IIF N13  N3  N  0 1 N N N N N N 174.213 156.439 134.173 6.342  -1.753 -0.128 N13  A1IIF 31 
A1IIF N23  N4  N  0 1 Y N N N N N 177.935 155.019 127.061 -1.395 0.566  -1.140 N23  A1IIF 32 
A1IIF N32  N5  N  0 1 N N N N N N 177.894 158.597 126.751 -1.546 -2.533 0.545  N32  A1IIF 33 
A1IIF N35  N6  N  0 1 N N N N N N 177.416 157.792 124.429 -3.797 -1.932 0.244  N35  A1IIF 34 
A1IIF O01  O1  O  0 1 N N N N N N 177.333 155.555 124.123 -4.310 -0.021 -0.782 O01  A1IIF 35 
A1IIF O07  O2  O  0 1 N N N N N N 178.406 154.455 129.413 0.933  1.071  -1.443 O07  A1IIF 36 
A1IIF O39  O3  O  0 1 N N N N N N 178.236 157.620 119.768 -7.678 -4.130 -1.689 O39  A1IIF 37 
A1IIF O40  O4  O  0 1 N N N N N N 177.540 159.990 124.975 -3.208 -3.805 1.256  O40  A1IIF 38 
A1IIF CL21 CL1 CL 0 0 N N N N N N 178.157 157.365 133.672 5.913  2.004  -1.805 CL21 A1IIF 39 
A1IIF CL29 CL2 CL 0 0 N N N N N N 183.319 151.587 125.019 -2.716 6.074  2.327  CL29 A1IIF 40 
A1IIF H1   H1  H  0 1 N N N N N N 174.488 154.822 131.695 3.863  -2.243 -0.572 H1   A1IIF 41 
A1IIF H2   H2  H  0 1 N N N N N N 175.849 153.953 129.842 1.573  -1.373 -0.765 H2   A1IIF 42 
A1IIF H3   H3  H  0 1 N N N N N N 173.444 155.111 131.852 6.319  -3.830 1.497  H3   A1IIF 43 
A1IIF H4   H4  H  0 1 N N N N N N 171.219 154.182 131.395 4.915  -4.047 3.505  H4   A1IIF 44 
A1IIF H5   H5  H  0 1 N N N N N N 169.413 154.400 133.057 3.374  -2.236 4.136  H5   A1IIF 45 
A1IIF H6   H6  H  0 1 N N N N N N 169.862 155.543 135.196 3.226  -0.199 2.764  H6   A1IIF 46 
A1IIF H7   H7  H  0 1 N N N N N N 172.094 156.459 135.654 4.627  0.044  0.758  H7   A1IIF 47 
A1IIF H8   H8  H  0 1 N N N N N N 179.233 156.069 131.349 3.107  2.464  -1.871 H8   A1IIF 48 
A1IIF H9   H9  H  0 1 N N N N N N 177.170 153.663 125.655 -2.942 1.491  -2.211 H9   A1IIF 49 
A1IIF H10  H10 H  0 1 N N N N N N 177.378 153.012 127.316 -1.309 2.104  -2.563 H10  A1IIF 50 
A1IIF H11  H11 H  0 1 N N N N N N 178.956 153.580 124.086 -4.134 2.202  -0.217 H11  A1IIF 51 
A1IIF H12  H12 H  0 1 N N N N N N 181.187 152.739 123.466 -4.438 3.974  1.465  H12  A1IIF 52 
A1IIF H13  H13 H  0 1 N N N N N N 181.950 151.755 127.546 -0.529 5.456  0.609  H13  A1IIF 53 
A1IIF H14  H14 H  0 1 N N N N N N 179.718 152.594 128.168 -0.223 3.677  -1.066 H14  A1IIF 54 
A1IIF H15  H15 H  0 1 N N N N N N 178.297 159.288 128.686 -1.068 -4.329 1.517  H15  A1IIF 55 
A1IIF H16  H16 H  0 1 N N N N N N 178.948 160.302 127.354 0.059  -3.845 0.227  H16  A1IIF 56 
A1IIF H17  H17 H  0 1 N N N N N N 177.189 160.316 127.715 0.078  -2.994 1.790  H17  A1IIF 57 
A1IIF H18  H18 H  0 1 N N N N N N 176.835 159.157 122.972 -5.785 -1.327 0.525  H18  A1IIF 58 
A1IIF H19  H19 H  0 1 N N N N N N 176.288 157.465 122.713 -5.334 -2.842 1.342  H19  A1IIF 59 
A1IIF H20  H20 H  0 1 N N N N N N 178.427 156.774 121.958 -5.602 -2.459 -1.674 H20  A1IIF 60 
A1IIF H21  H21 H  0 1 N N N N N N 179.223 158.252 122.596 -5.151 -3.974 -0.856 H21  A1IIF 61 
A1IIF H22  H22 H  0 1 N N N N N N 178.815 159.365 120.669 -7.323 -3.975 0.340  H22  A1IIF 62 
A1IIF H23  H23 H  0 1 N N N N N N 177.065 158.972 120.764 -7.774 -2.459 -0.478 H23  A1IIF 63 
A1IIF H24  H24 H  0 1 N N N N N N 178.096 158.044 118.929 -8.611 -4.376 -1.631 H24  A1IIF 64 
# 
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 
A1IIF O39  C38  SING N N 1  
A1IIF C38  C37  SING N N 2  
A1IIF C37  C36  SING N N 3  
A1IIF C36  N35  SING N N 4  
A1IIF O01  C02  DOUB N N 5  
A1IIF N35  C02  SING N N 6  
A1IIF N35  C34  SING N N 7  
A1IIF C27  C26  DOUB Y N 8  
A1IIF C27  C28  SING Y N 9  
A1IIF C26  C25  SING Y N 10 
A1IIF C02  C03  SING N N 11 
A1IIF O40  C34  DOUB N N 12 
A1IIF CL29 C28  SING N N 13 
A1IIF C34  N32  SING N N 14 
A1IIF C28  C30  DOUB Y N 15 
A1IIF C25  C24  SING N N 16 
A1IIF C25  C31  DOUB Y N 17 
A1IIF C03  N23  SING Y N 18 
A1IIF C03  C04  DOUB Y N 19 
A1IIF C24  N23  SING N N 20 
A1IIF N32  C04  SING N N 21 
A1IIF N32  C33  SING N N 22 
A1IIF C30  C31  SING Y N 23 
A1IIF N23  C06  SING Y N 24 
A1IIF C04  N05  SING Y N 25 
A1IIF C06  N05  DOUB Y N 26 
A1IIF C06  O07  SING N N 27 
A1IIF O07  C08  SING N N 28 
A1IIF C08  C09  DOUB Y N 29 
A1IIF C08  C22  SING Y N 30 
A1IIF C09  C10  SING Y N 31 
A1IIF C22  C20  DOUB Y N 32 
A1IIF C10  C11  DOUB Y N 33 
A1IIF C16  C15  DOUB Y N 34 
A1IIF C16  C17  SING Y N 35 
A1IIF C20  C11  SING Y N 36 
A1IIF C20  CL21 SING N N 37 
A1IIF C11  N12  SING N N 38 
A1IIF C15  C14  SING Y N 39 
A1IIF C17  C18  DOUB Y N 40 
A1IIF N12  N13  DOUB N N 41 
A1IIF C14  N13  SING N N 42 
A1IIF C14  C19  DOUB Y N 43 
A1IIF C18  C19  SING Y N 44 
A1IIF C10  H1   SING N N 45 
A1IIF C09  H2   SING N N 46 
A1IIF C15  H3   SING N N 47 
A1IIF C16  H4   SING N N 48 
A1IIF C17  H5   SING N N 49 
A1IIF C18  H6   SING N N 50 
A1IIF C19  H7   SING N N 51 
A1IIF C22  H8   SING N N 52 
A1IIF C24  H9   SING N N 53 
A1IIF C24  H10  SING N N 54 
A1IIF C26  H11  SING N N 55 
A1IIF C27  H12  SING N N 56 
A1IIF C30  H13  SING N N 57 
A1IIF C31  H14  SING N N 58 
A1IIF C33  H15  SING N N 59 
A1IIF C33  H16  SING N N 60 
A1IIF C33  H17  SING N N 61 
A1IIF C36  H18  SING N N 62 
A1IIF C36  H19  SING N N 63 
A1IIF C37  H20  SING N N 64 
A1IIF C37  H21  SING N N 65 
A1IIF C38  H22  SING N N 66 
A1IIF C38  H23  SING N N 67 
A1IIF O39  H24  SING N N 68 
# 
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 
A1IIF InChI            InChI                1.06  "InChI=1S/C28H24Cl2N6O4/c1-34-25-24(26(38)35(28(34)39)14-5-15-37)36(17-18-8-10-19(29)11-9-18)27(31-25)40-21-12-13-23(22(30)16-21)33-32-20-6-3-2-4-7-20/h2-4,6-13,16,37H,5,14-15,17H2,1H3/b33-32-" 
A1IIF InChIKey         InChI                1.06  DNWDRBFMCGGPEM-KARKAFJISA-N                                                                                                                                                                       
A1IIF SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12"                                                                                                                         
A1IIF SMILES           CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(Cl)c4)nc12"                                                                                                                         
A1IIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)/N=N\c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO"                                                                                                                       
A1IIF SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)Oc3ccc(c(c3)Cl)N=Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IIF 
_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        "8-[3-chloranyl-4-[(~{Z})-phenyldiazenyl]phenoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)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 
A1IIF "Create component" 2024-07-17 PDBE 
A1IIF "Initial release"  2025-07-30 RCSB 
# 
