data_A1IMO
# 
_chem_comp.id                                    A1IMO 
_chem_comp.name                                  "7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)oxy-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 Cl N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-27 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        520.021 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMO 
_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        9GKB 
_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 
A1IMO C02  C1  C  0 1 N N N N N N 156.448 150.671 128.283 3.045  0.375  -0.267 C02  A1IMO 1  
A1IMO C03  C2  C  0 1 Y N N N N N 156.128 150.570 129.699 1.647  0.529  -0.321 C03  A1IMO 2  
A1IMO C04  C3  C  0 1 Y N N N N N 157.041 150.071 130.655 1.046  1.533  0.430  C04  A1IMO 3  
A1IMO C06  C4  C  0 1 Y N N N N N 155.203 150.600 131.759 -0.530 0.490  -0.635 C06  A1IMO 4  
A1IMO C08  C5  C  0 1 N N N N N N 154.721 150.831 134.136 -2.864 0.920  -0.583 C08  A1IMO 5  
A1IMO C09  C6  C  0 1 N N N N N N 155.636 152.048 134.354 -3.968 0.951  -1.640 C09  A1IMO 6  
A1IMO C10  C7  C  0 1 N N N N N N 156.140 152.149 135.811 -5.168 1.746  -1.132 C10  A1IMO 7  
A1IMO C11  C8  C  0 1 N N N N N N 156.814 153.508 136.033 -6.339 1.496  -2.109 C11  A1IMO 8  
A1IMO C12  C9  C  0 1 N N N N N N 157.170 151.054 136.129 -4.849 3.245  -1.182 C12  A1IMO 9  
A1IMO C15  C10 C  0 1 N N N N N N 153.819 151.083 136.511 -4.610 1.044  1.214  C15  A1IMO 10 
A1IMO C16  C11 C  0 1 N N N N N N 152.608 151.588 137.318 -5.291 0.179  2.298  C16  A1IMO 11 
A1IMO C17  C12 C  0 1 N N N N N N 154.171 149.676 137.020 -4.114 2.322  1.900  C17  A1IMO 12 
A1IMO C18  C13 C  0 1 N N N N N N 153.480 151.042 135.010 -3.417 0.256  0.678  C18  A1IMO 13 
A1IMO C20  C14 C  0 1 N N N N N N 153.695 151.465 129.866 0.761  -1.255 -1.909 C20  A1IMO 14 
A1IMO C21  C15 C  0 1 Y N N N N N 152.675 150.438 129.439 0.668  -2.544 -1.134 C21  A1IMO 15 
A1IMO C22  C16 C  0 1 Y N N N N N 151.728 149.937 130.336 -0.561 -3.148 -0.943 C22  A1IMO 16 
A1IMO C23  C17 C  0 1 Y N N N N N 150.791 148.982 129.939 -0.647 -4.330 -0.232 C23  A1IMO 17 
A1IMO C24  C18 C  0 1 Y N N N N N 150.827 148.541 128.632 0.497  -4.909 0.288  C24  A1IMO 18 
A1IMO C26  C19 C  0 1 Y N N N N N 151.751 149.011 127.716 1.726  -4.305 0.096  C26  A1IMO 19 
A1IMO C27  C20 C  0 1 Y N N N N N 152.678 149.963 128.130 1.812  -3.125 -0.619 C27  A1IMO 20 
A1IMO C29  C21 C  0 1 N N N N N N 159.243 149.128 131.326 1.238  3.417  2.014  C29  A1IMO 21 
A1IMO C30  C22 C  0 1 N N N N N N 158.684 149.725 128.872 3.179  2.170  1.234  C30  A1IMO 22 
A1IMO C32  C23 C  0 1 N N N N N N 158.138 150.315 126.443 5.226  1.048  0.570  C32  A1IMO 23 
A1IMO C33  C24 C  0 1 N N N N N N 157.739 149.103 125.589 5.876  1.907  -0.516 C33  A1IMO 24 
A1IMO C34  C25 C  0 1 N N N N N N 158.281 149.201 124.157 7.396  1.744  -0.454 C34  A1IMO 25 
A1IMO N05  N1  N  0 1 Y N N N N N 156.450 150.094 131.948 -0.268 1.467  0.206  N05  A1IMO 26 
A1IMO N13  N2  N  0 1 N N N N N N 154.975 152.049 136.795 -5.592 1.346  0.193  N13  A1IMO 27 
A1IMO N19  N3  N  0 1 Y N N N N N 154.929 150.919 130.427 0.622  -0.122 -0.991 N19  A1IMO 28 
A1IMO N28  N4  N  0 1 N N N N N N 158.303 149.643 130.316 1.845  2.352  1.211  N28  A1IMO 29 
A1IMO N31  N5  N  0 1 N N N N N N 157.730 150.244 127.878 3.771  1.204  0.511  N31  A1IMO 30 
A1IMO O01  O1  O  0 1 N N N N N N 155.633 151.111 127.454 3.593  -0.501 -0.913 O01  A1IMO 31 
A1IMO O07  O2  O  0 1 N N N N N N 154.291 150.790 132.772 -1.762 0.150  -1.076 O07  A1IMO 32 
A1IMO O14  O3  O  0 1 N N N N N N 154.709 153.052 137.477 -6.669 0.357  0.154  O14  A1IMO 33 
A1IMO O35  O4  O  0 1 N N N N N N 157.895 150.453 123.652 8.003  2.546  -1.469 O35  A1IMO 34 
A1IMO O36  O5  O  0 1 N N N N N N 159.799 149.357 128.515 3.865  2.898  1.925  O36  A1IMO 35 
A1IMO CL25 CL1 CL 0 0 N N N N N N 149.659 147.332 128.083 0.389  -6.394 1.182  CL25 A1IMO 36 
A1IMO H081 H1  H  0 0 N N N N N N 155.241 149.907 134.429 -2.520 1.927  -0.362 H081 A1IMO 37 
A1IMO H091 H2  H  0 0 N N N N N N 156.504 151.962 133.684 -3.583 1.416  -2.550 H091 A1IMO 38 
A1IMO H092 H3  H  0 0 N N N N N N 155.074 152.961 134.110 -4.279 -0.070 -1.870 H092 A1IMO 39 
A1IMO H113 H4  H  0 0 N N N N N N 157.171 153.576 137.071 -6.570 0.431  -2.134 H113 A1IMO 40 
A1IMO H112 H5  H  0 0 N N N N N N 157.666 153.611 135.345 -7.215 2.050  -1.775 H112 A1IMO 41 
A1IMO H111 H6  H  0 0 N N N N N N 156.089 154.312 135.842 -6.056 1.829  -3.108 H111 A1IMO 42 
A1IMO H121 H7  H  0 0 N N N N N N 157.505 151.157 137.172 -4.629 3.536  -2.209 H121 A1IMO 43 
A1IMO H123 H8  H  0 0 N N N N N N 156.709 150.065 135.988 -5.706 3.812  -0.819 H123 A1IMO 44 
A1IMO H122 H9  H  0 0 N N N N N N 158.033 151.156 135.455 -3.983 3.453  -0.553 H122 A1IMO 45 
A1IMO H163 H10 H  0 0 N N N N N N 152.864 151.612 138.388 -5.659 -0.743 1.848  H163 A1IMO 46 
A1IMO H162 H11 H  0 0 N N N N N N 152.340 152.601 136.982 -4.568 -0.061 3.078  H162 A1IMO 47 
A1IMO H161 H12 H  0 0 N N N N N N 151.755 150.912 137.160 -6.125 0.730  2.732  H161 A1IMO 48 
A1IMO H172 H13 H  0 0 N N N N N N 154.410 149.723 138.093 -4.955 2.834  2.367  H172 A1IMO 49 
A1IMO H173 H14 H  0 0 N N N N N N 153.313 149.005 136.865 -3.378 2.064  2.661  H173 A1IMO 50 
A1IMO H171 H15 H  0 0 N N N N N N 155.041 149.293 136.467 -3.655 2.978  1.159  H171 A1IMO 51 
A1IMO H182 H16 H  0 0 N N N N N N 153.008 151.995 134.728 -3.730 -0.764 0.444  H182 A1IMO 52 
A1IMO H181 H17 H  0 0 N N N N N N 152.776 150.216 134.829 -2.635 0.218  1.440  H181 A1IMO 53 
A1IMO H201 H18 H  0 0 N N N N N N 153.959 152.069 128.985 1.728  -1.201 -2.409 H201 A1IMO 54 
A1IMO H202 H19 H  0 0 N N N N N N 153.231 152.110 130.627 -0.035 -1.220 -2.653 H202 A1IMO 55 
A1IMO H221 H20 H  0 0 N N N N N N 151.721 150.295 131.355 -1.454 -2.695 -1.348 H221 A1IMO 56 
A1IMO H231 H21 H  0 0 N N N N N N 150.059 148.599 130.635 -1.607 -4.801 -0.082 H231 A1IMO 57 
A1IMO H261 H22 H  0 0 N N N N N N 151.753 148.646 126.699 2.620  -4.759 0.498  H261 A1IMO 58 
A1IMO H271 H23 H  0 0 N N N N N N 153.408 150.338 127.428 2.772  -2.653 -0.769 H271 A1IMO 59 
A1IMO H291 H24 H  0 0 N N N N N N 158.767 149.153 132.317 2.017  3.951  2.558  H291 A1IMO 60 
A1IMO H292 H25 H  0 0 N N N N N N 159.517 148.092 131.077 0.711  4.111  1.359  H292 A1IMO 61 
A1IMO H293 H26 H  0 0 N N N N N N 160.147 149.754 131.338 0.533  2.981  2.722  H293 A1IMO 62 
A1IMO H322 H27 H  0 0 N N N N N N 159.233 150.412 126.405 5.486  0.001  0.410  H322 A1IMO 63 
A1IMO H321 H28 H  0 0 N N N N N N 157.675 151.210 126.001 5.586  1.365  1.549  H321 A1IMO 64 
A1IMO H331 H29 H  0 0 N N N N N N 156.641 149.043 125.549 5.516  1.589  -1.495 H331 A1IMO 65 
A1IMO H332 H30 H  0 0 N N N N N N 158.139 148.192 126.058 5.616  2.953  -0.356 H332 A1IMO 66 
A1IMO H341 H31 H  0 0 N N N N N N 157.856 148.397 123.537 7.756  2.062  0.524  H341 A1IMO 67 
A1IMO H342 H32 H  0 0 N N N N N N 159.378 149.119 124.163 7.656  0.698  -0.615 H342 A1IMO 68 
A1IMO H1   H33 H  0 1 N N N N N N 153.971 152.863 138.044 -6.973 0.071  1.026  H1   A1IMO 69 
A1IMO H351 H34 H  0 0 N N N N N N 158.215 150.549 122.763 8.968  2.492  -1.488 H351 A1IMO 70 
# 
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 
A1IMO O35  C34  SING N N 1  
A1IMO C34  C33  SING N N 2  
A1IMO C33  C32  SING N N 3  
A1IMO C32  N31  SING N N 4  
A1IMO O01  C02  DOUB N N 5  
A1IMO C26  C27  DOUB Y N 6  
A1IMO C26  C24  SING Y N 7  
A1IMO N31  C02  SING N N 8  
A1IMO N31  C30  SING N N 9  
A1IMO CL25 C24  SING N N 10 
A1IMO C27  C21  SING Y N 11 
A1IMO C02  C03  SING N N 12 
A1IMO O36  C30  DOUB N N 13 
A1IMO C24  C23  DOUB Y N 14 
A1IMO C30  N28  SING N N 15 
A1IMO C21  C20  SING N N 16 
A1IMO C21  C22  DOUB Y N 17 
A1IMO C03  N19  SING Y N 18 
A1IMO C03  C04  DOUB Y N 19 
A1IMO C20  N19  SING N N 20 
A1IMO C23  C22  SING Y N 21 
A1IMO N28  C04  SING N N 22 
A1IMO N28  C29  SING N N 23 
A1IMO N19  C06  SING Y N 24 
A1IMO C04  N05  SING Y N 25 
A1IMO C06  N05  DOUB Y N 26 
A1IMO C06  O07  SING N N 27 
A1IMO O07  C08  SING N N 28 
A1IMO C08  C09  SING N N 29 
A1IMO C08  C18  SING N N 30 
A1IMO C09  C10  SING N N 31 
A1IMO C18  C15  SING N N 32 
A1IMO C10  C11  SING N N 33 
A1IMO C10  C12  SING N N 34 
A1IMO C10  N13  SING N N 35 
A1IMO C15  N13  SING N N 36 
A1IMO C15  C17  SING N N 37 
A1IMO C15  C16  SING N N 38 
A1IMO N13  O14  SING N N 39 
A1IMO C08  H081 SING N N 40 
A1IMO C09  H091 SING N N 41 
A1IMO C09  H092 SING N N 42 
A1IMO C11  H113 SING N N 43 
A1IMO C11  H112 SING N N 44 
A1IMO C11  H111 SING N N 45 
A1IMO C12  H121 SING N N 46 
A1IMO C12  H123 SING N N 47 
A1IMO C12  H122 SING N N 48 
A1IMO C16  H163 SING N N 49 
A1IMO C16  H162 SING N N 50 
A1IMO C16  H161 SING N N 51 
A1IMO C17  H172 SING N N 52 
A1IMO C17  H173 SING N N 53 
A1IMO C17  H171 SING N N 54 
A1IMO C18  H182 SING N N 55 
A1IMO C18  H181 SING N N 56 
A1IMO C20  H201 SING N N 57 
A1IMO C20  H202 SING N N 58 
A1IMO C22  H221 SING N N 59 
A1IMO C23  H231 SING N N 60 
A1IMO C26  H261 SING N N 61 
A1IMO C27  H271 SING N N 62 
A1IMO C29  H291 SING N N 63 
A1IMO C29  H292 SING N N 64 
A1IMO C29  H293 SING N N 65 
A1IMO C32  H322 SING N N 66 
A1IMO C32  H321 SING N N 67 
A1IMO C33  H331 SING N N 68 
A1IMO C33  H332 SING N N 69 
A1IMO C34  H341 SING N N 70 
A1IMO C34  H342 SING N N 71 
A1IMO O14  H1   SING N N 72 
A1IMO O35  H351 SING N N 73 
# 
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 
A1IMO InChI            InChI                1.06  "InChI=1S/C25H34ClN5O5/c1-24(2)13-18(14-25(3,4)31(24)35)36-22-27-20-19(30(22)15-16-7-9-17(26)10-8-16)21(33)29(11-6-12-32)23(34)28(20)5/h7-10,18,32,35H,6,11-15H2,1-5H3" 
A1IMO InChIKey         InChI                1.06  GGFSSKYBGXFFBP-UHFFFAOYSA-N                                                                                                                                             
A1IMO SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(OC4CC(C)(C)N(O)C(C)(C)C4)nc12"                                                                                                 
A1IMO SMILES           CACTVS               3.385 "CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(OC4CC(C)(C)N(O)C(C)(C)C4)nc12"                                                                                                 
A1IMO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CC(CC(N1O)(C)C)Oc2nc3c(n2Cc4ccc(cc4)Cl)C(=O)N(C(=O)N3C)CCCO)C"                                                                                                     
A1IMO SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC(CC(N1O)(C)C)Oc2nc3c(n2Cc4ccc(cc4)Cl)C(=O)N(C(=O)N3C)CCCO)C"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IMO 
_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-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)oxy-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 
A1IMO "Create component" 2024-08-27 PDBE 
A1IMO "Initial release"  2025-09-03 RCSB 
# 
