data_A1I9T
# 
_chem_comp.id                                    A1I9T 
_chem_comp.name                                  Ibezapolstat 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 Cl2 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1~{H}-purin-6-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-03 
_chem_comp.pdbx_modified_date                    2025-11-27 
_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                        423.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I9T 
_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        9QRL 
_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 
A1I9T C01  C1  C  0 1 N N N N N N 112.791 108.547 117.039 -7.484 0.242  0.164  C01  A1I9T 1  
A1I9T C02  C2  C  0 1 N N N N N N 113.272 107.704 118.221 -8.785 -0.256 -0.470 C02  A1I9T 2  
A1I9T O03  O1  O  0 1 N N N N N N 114.444 107.051 117.937 -9.101 -1.549 0.054  O03  A1I9T 3  
A1I9T C04  C3  C  0 1 N N N N N N 115.398 108.062 117.685 -8.083 -2.527 -0.175 C04  A1I9T 4  
A1I9T C05  C4  C  0 1 N N N N N N 114.979 108.752 116.383 -6.774 -2.052 0.462  C05  A1I9T 5  
A1I9T N06  N1  N  0 1 N N N N N N 113.774 109.378 116.519 -6.416 -0.737 -0.089 N06  A1I9T 6  
A1I9T C07  C5  C  0 1 N N N N N N 113.829 110.536 117.149 -5.134 -0.269 0.455  C07  A1I9T 7  
A1I9T C08  C6  C  0 1 N N N N N N 113.076 111.540 116.246 -4.674 0.969  -0.317 C08  A1I9T 8  
A1I9T N09  N2  N  0 1 Y N N N N N 113.536 112.967 116.421 -3.395 1.435  0.226  N09  A1I9T 9  
A1I9T C10  C7  C  0 1 Y N N N N N 114.717 113.454 115.986 -3.223 2.389  1.164  C10  A1I9T 10 
A1I9T N11  N3  N  0 1 Y N N N N N 114.763 114.785 116.306 -1.950 2.549  1.410  N11  A1I9T 11 
A1I9T C12  C8  C  0 1 Y N N N N N 113.596 115.102 116.933 -1.230 1.709  0.647  C12  A1I9T 12 
A1I9T C13  C9  C  0 1 Y N N N N N 112.826 113.970 117.002 -2.140 0.976  -0.122 C13  A1I9T 13 
A1I9T C14  C10 C  0 1 N N N N N N 111.453 114.021 117.657 -1.653 0.009  -1.017 C14  A1I9T 14 
A1I9T O15  O2  O  0 1 N N N N N N 110.785 113.053 117.720 -2.418 -0.647 -1.705 O15  A1I9T 15 
A1I9T N16  N4  N  0 1 N N N N N N 110.975 115.242 118.194 -0.317 -0.179 -1.098 N16  A1I9T 16 
A1I9T C17  C11 C  0 1 N N N N N N 111.790 116.431 118.119 0.529  0.559  -0.324 C17  A1I9T 17 
A1I9T N18  N5  N  0 1 N N N N N N 113.099 116.375 117.495 0.089  1.472  0.511  N18  A1I9T 18 
A1I9T N19  N6  N  0 1 N N N N N N 111.298 117.660 118.679 1.882  0.347  -0.426 N19  A1I9T 19 
A1I9T C20  C12 C  0 1 N N N N N N 112.125 118.905 118.589 2.810  1.128  0.395  C20  A1I9T 20 
A1I9T C21  C13 C  0 1 Y N N N N N 112.864 119.339 119.933 4.225  0.705  0.095  C21  A1I9T 21 
A1I9T C22  C14 C  0 1 Y N N N N N 113.472 118.443 120.777 4.806  -0.322 0.815  C22  A1I9T 22 
A1I9T C23  C15 C  0 1 Y N N N N N 114.109 118.921 121.928 6.105  -0.710 0.540  C23  A1I9T 23 
A1I9T C24  C16 C  0 1 Y N N N N N 114.121 120.284 122.191 6.821  -0.071 -0.458 C24  A1I9T 24 
A1I9T C25  C17 C  0 1 Y N N N N N 113.519 121.166 121.336 6.238  0.956  -1.177 C25  A1I9T 25 
A1I9T C26  C18 C  0 1 Y N N N N N 112.892 120.700 120.205 4.938  1.340  -0.904 C26  A1I9T 26 
A1I9T CL27 CL1 CL 0 0 N N N N N N 114.913 120.911 123.624 8.451  -0.557 -0.804 CL27 A1I9T 27 
A1I9T CL28 CL2 CL 0 0 N N N N N N 114.898 117.835 123.063 6.836  -1.999 1.444  CL28 A1I9T 28 
A1I9T H011 H1  H  0 0 N N N N N N 111.949 109.170 117.375 -7.209 1.201  -0.275 H011 A1I9T 29 
A1I9T H012 H2  H  0 0 N N N N N N 112.450 107.869 116.243 -7.624 0.360  1.238  H012 A1I9T 30 
A1I9T H021 H3  H  0 0 N N N N N N 113.432 108.363 119.087 -9.593 0.438  -0.237 H021 A1I9T 31 
A1I9T H022 H4  H  0 0 N N N N N N 112.500 106.960 118.465 -8.662 -0.321 -1.551 H022 A1I9T 32 
A1I9T H041 H5  H  0 0 N N N N N N 116.399 107.619 117.574 -8.382 -3.475 0.272  H041 A1I9T 33 
A1I9T H042 H6  H  0 0 N N N N N N 115.408 108.788 118.512 -7.939 -2.659 -1.247 H042 A1I9T 34 
A1I9T H051 H7  H  0 0 N N N N N N 114.903 107.998 115.586 -6.903 -1.972 1.542  H051 A1I9T 35 
A1I9T H052 H8  H  0 0 N N N N N N 115.741 109.497 116.111 -5.982 -2.767 0.242  H052 A1I9T 36 
A1I9T H071 H10 H  0 0 N N N N N N 114.875 110.850 117.283 -5.257 -0.016 1.508  H071 A1I9T 37 
A1I9T H072 H11 H  0 0 N N N N N N 113.340 110.462 118.131 -4.388 -1.058 0.356  H072 A1I9T 38 
A1I9T H082 H12 H  0 0 N N N N N N 112.004 111.488 116.485 -4.551 0.716  -1.370 H082 A1I9T 39 
A1I9T H081 H13 H  0 0 N N N N N N 113.232 111.250 115.197 -5.420 1.757  -0.217 H081 A1I9T 40 
A1I9T H101 H14 H  0 0 N N N N N N 115.488 112.895 115.477 -4.020 2.940  1.641  H101 A1I9T 41 
A1I9T H161 H15 H  0 0 N N N N N N 110.073 115.280 118.625 0.042  -0.842 -1.709 H161 A1I9T 42 
A1I9T H191 H16 H  0 0 N N N N N N 110.405 117.684 119.128 2.223  -0.320 -1.042 H191 A1I9T 43 
A1I9T H201 H17 H  0 0 N N N N N N 112.892 118.747 117.817 2.692  2.188  0.169  H201 A1I9T 44 
A1I9T H202 H18 H  0 0 N N N N N N 111.463 119.730 118.285 2.595  0.956  1.450  H202 A1I9T 45 
A1I9T H221 H19 H  0 0 N N N N N N 113.459 117.386 120.556 4.247  -0.820 1.593  H221 A1I9T 46 
A1I9T H251 H20 H  0 0 N N N N N N 113.536 122.225 121.549 6.796  1.456  -1.955 H251 A1I9T 47 
A1I9T H261 H21 H  0 0 N N N N N N 112.420 121.395 119.526 4.481  2.139  -1.470 H261 A1I9T 48 
# 
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 
A1I9T C10 N11  DOUB Y N 1  
A1I9T C10 N09  SING Y N 2  
A1I9T C08 N09  SING N N 3  
A1I9T C08 C07  SING N N 4  
A1I9T N11 C12  SING Y N 5  
A1I9T C05 N06  SING N N 6  
A1I9T C05 C04  SING N N 7  
A1I9T N09 C13  SING Y N 8  
A1I9T N06 C01  SING N N 9  
A1I9T N06 C07  SING N N 10 
A1I9T C12 C13  DOUB Y N 11 
A1I9T C12 N18  SING N N 12 
A1I9T C13 C14  SING N N 13 
A1I9T C01 C02  SING N N 14 
A1I9T N18 C17  DOUB N N 15 
A1I9T C14 O15  DOUB N N 16 
A1I9T C14 N16  SING N N 17 
A1I9T C04 O03  SING N N 18 
A1I9T O03 C02  SING N N 19 
A1I9T C17 N16  SING N N 20 
A1I9T C17 N19  SING N N 21 
A1I9T C20 N19  SING N N 22 
A1I9T C20 C21  SING N N 23 
A1I9T C21 C26  DOUB Y N 24 
A1I9T C21 C22  SING Y N 25 
A1I9T C26 C25  SING Y N 26 
A1I9T C22 C23  DOUB Y N 27 
A1I9T C25 C24  DOUB Y N 28 
A1I9T C23 C24  SING Y N 29 
A1I9T C23 CL28 SING N N 30 
A1I9T C24 CL27 SING N N 31 
A1I9T C01 H011 SING N N 32 
A1I9T C01 H012 SING N N 33 
A1I9T C02 H021 SING N N 34 
A1I9T C02 H022 SING N N 35 
A1I9T C04 H041 SING N N 36 
A1I9T C04 H042 SING N N 37 
A1I9T C05 H051 SING N N 38 
A1I9T C05 H052 SING N N 39 
A1I9T C07 H071 SING N N 40 
A1I9T C07 H072 SING N N 41 
A1I9T C08 H082 SING N N 42 
A1I9T C08 H081 SING N N 43 
A1I9T C10 H101 SING N N 44 
A1I9T N16 H161 SING N N 45 
A1I9T N19 H191 SING N N 46 
A1I9T C20 H201 SING N N 47 
A1I9T C20 H202 SING N N 48 
A1I9T C22 H221 SING N N 49 
A1I9T C25 H251 SING N N 50 
A1I9T C26 H261 SING N N 51 
# 
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 
A1I9T InChI            InChI                1.06  "InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)" 
A1I9T InChIKey         InChI                1.06  DEGSGBKTODESHH-UHFFFAOYSA-N                                                                                                                           
A1I9T SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl"                                                                                                      
A1I9T SMILES           CACTVS               3.385 "Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl"                                                                                                      
A1I9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CNC2=Nc3c(n(cn3)CCN4CCOCC4)C(=O)N2)Cl)Cl"                                                                                                  
A1I9T SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CNC2=Nc3c(n(cn3)CCN4CCOCC4)C(=O)N2)Cl)Cl"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I9T 
_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        "2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1~{H}-purin-6-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 
A1I9T "Create component" 2025-04-03 PDBE 
A1I9T "Initial release"  2025-09-24 RCSB 
A1I9T "Modify name"      2025-11-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1I9T 
_pdbx_chem_comp_synonyms.name         "2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1~{H}-purin-6-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         IUPAC 
# 
