data_A1D66
# 
_chem_comp.id                                    A1D66 
_chem_comp.name                                  "7-[(3-azanyl-5-chloranyl-phenyl)methyl]-8-[3-(4-chlorophenyl)propylsulfanyl]-3-methyl-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 Cl2 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-28 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        490.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D66 
_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        8YTA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D66 N1   N1  N  0 1 N N N N N N -0.480 -24.050 -11.198 5.294  -2.575 -0.040 N1   A1D66 1  
A1D66 C9   C1  C  0 1 N N N N N N -0.805 -23.215 -7.612  2.497  -4.406 1.507  C9   A1D66 2  
A1D66 C5   C2  C  0 1 Y N N N N N -1.154 -21.808 -11.056 3.297  -1.386 -0.543 C5   A1D66 3  
A1D66 C6   C3  C  0 1 N N N N N N -0.801 -22.909 -11.916 4.693  -1.524 -0.636 C6   A1D66 4  
A1D66 N3   N2  N  0 1 N N N N N N -0.810 -23.102 -9.072  3.241  -3.391 0.757  N3   A1D66 5  
A1D66 C4   C4  C  0 1 Y N N N N N -1.147 -21.925 -9.694  2.566  -2.336 0.163  C4   A1D66 6  
A1D66 C2   C5  C  0 1 N N N N N N -0.466 -24.209 -9.831  4.578  -3.487 0.640  C2   A1D66 7  
A1D66 O7   O1  O  0 1 N N N N N N -0.172 -25.276 -9.311  5.154  -4.424 1.160  O7   A1D66 8  
A1D66 O8   O2  O  0 1 N N N N N N -0.756 -22.924 -13.146 5.353  -0.703 -1.249 O8   A1D66 9  
A1D66 N10  N3  N  0 1 Y N N N N N -1.509 -20.772 -9.061  1.281  -1.985 0.099  N10  A1D66 10 
A1D66 C11  C6  C  0 1 Y N N N N N -1.761 -19.881 -10.117 1.152  -0.876 -0.601 C11  A1D66 11 
A1D66 N12  N4  N  0 1 Y N N N N N -1.553 -20.502 -11.308 2.378  -0.460 -1.018 N12  A1D66 12 
A1D66 S13  S1  S  0 1 N N N N N N -2.263 -18.248 -9.854  -0.371 -0.055 -0.937 S13  A1D66 13 
A1D66 C14  C7  C  0 1 N N N N N N -2.525 -18.155 -8.044  -1.519 -1.160 -0.078 C14  A1D66 14 
A1D66 C15  C8  C  0 1 N N N N N N -3.069 -16.762 -7.779  -2.947 -0.634 -0.237 C15  A1D66 15 
A1D66 C16  C9  C  0 1 N N N N N N -2.140 -15.675 -8.328  -3.918 -1.567 0.489  C16  A1D66 16 
A1D66 C17  C10 C  0 1 Y N N N N N -0.740 -15.694 -7.764  -5.325 -1.049 0.333  C17  A1D66 17 
A1D66 C18  C11 C  0 1 Y N N N N N -0.465 -15.139 -6.522  -6.096 -1.458 -0.739 C18  A1D66 18 
A1D66 C19  C12 C  0 1 Y N N N N N 0.814  -15.164 -5.997  -7.387 -0.983 -0.882 C19  A1D66 19 
A1D66 C20  C13 C  0 1 Y N N N N N 1.825  -15.750 -6.721  -7.905 -0.099 0.047  C20  A1D66 20 
A1D66 C21  C14 C  0 1 Y N N N N N 1.587  -16.305 -7.958  -7.133 0.309  1.120  C21  A1D66 21 
A1D66 C22  C15 C  0 1 Y N N N N N 0.303  -16.272 -8.472  -5.845 -0.170 1.265  C22  A1D66 22 
A1D66 CL23 CL1 CL 0 0 N N N N N N 3.437  -15.797 -6.061  -9.526 0.498  -0.133 CL23 A1D66 23 
A1D66 C24  C16 C  0 1 N N N N N N -1.718 -20.038 -12.707 2.671  0.730  -1.821 C24  A1D66 24 
A1D66 C25  C17 C  0 1 Y N N N N N -0.488 -19.369 -13.292 2.917  1.904  -0.908 C25  A1D66 25 
A1D66 C26  C18 C  0 1 Y N N N N N 0.459  -20.074 -14.026 4.194  2.174  -0.460 C26  A1D66 26 
A1D66 C27  C19 C  0 1 Y N N N N N 1.569  -19.444 -14.589 4.420  3.256  0.381  C27  A1D66 27 
A1D66 C28  C20 C  0 1 Y N N N N N 1.720  -18.070 -14.401 3.359  4.063  0.769  C28  A1D66 28 
A1D66 C29  C21 C  0 1 Y N N N N N 0.779  -17.376 -13.670 2.082  3.788  0.318  C29  A1D66 29 
A1D66 C30  C22 C  0 1 Y N N N N N -0.317 -18.002 -13.112 1.862  2.712  -0.525 C30  A1D66 30 
A1D66 CL31 CL2 CL 0 0 N N N N N N 0.973  -15.658 -13.454 0.754  4.796  0.802  CL31 A1D66 31 
A1D66 N32  N5  N  0 1 N N N N N N 2.490  -20.162 -15.322 5.712  3.531  0.836  N32  A1D66 32 
A1D66 H1   H1  H  0 1 N N N N N N -0.229 -24.854 -11.737 6.256  -2.674 -0.106 H1   A1D66 33 
A1D66 H4   H2  H  0 1 N N N N N N -1.100 -22.253 -7.168  2.203  -5.212 0.834  H4   A1D66 34 
A1D66 H3   H3  H  0 1 N N N N N N -1.516 -23.995 -7.302  3.128  -4.807 2.301  H3   A1D66 35 
A1D66 H2   H4  H  0 1 N N N N N N 0.205  -23.483 -7.269  1.606  -3.955 1.944  H2   A1D66 36 
A1D66 H5   H5  H  0 1 N N N N N N -3.249 -18.917 -7.722  -1.451 -2.160 -0.507 H5   A1D66 37 
A1D66 H6   H6  H  0 1 N N N N N N -1.574 -18.303 -7.511  -1.262 -1.200 0.980  H6   A1D66 38 
A1D66 H7   H7  H  0 1 N N N N N N -4.053 -16.666 -8.261  -3.016 0.366  0.192  H7   A1D66 39 
A1D66 H8   H8  H  0 1 N N N N N N -3.178 -16.623 -6.693  -3.205 -0.594 -1.295 H8   A1D66 40 
A1D66 H9   H9  H  0 1 N N N N N N -2.071 -15.802 -9.418  -3.850 -2.567 0.061  H9   A1D66 41 
A1D66 H10  H10 H  0 1 N N N N N N -2.587 -14.696 -8.101  -3.661 -1.607 1.548  H10  A1D66 42 
A1D66 H11  H11 H  0 1 N N N N N N -1.263 -14.680 -5.957  -5.691 -2.147 -1.464 H11  A1D66 43 
A1D66 H12  H12 H  0 1 N N N N N N 1.016  -14.728 -5.030  -7.989 -1.302 -1.720 H12  A1D66 44 
A1D66 H13  H13 H  0 1 N N N N N N 2.390  -16.759 -8.519  -7.537 0.999  1.845  H13  A1D66 45 
A1D66 H14  H14 H  0 1 N N N N N N 0.109  -16.704 -9.443  -5.241 0.148  2.102  H14  A1D66 46 
A1D66 H15  H15 H  0 1 N N N N N N -1.967 -20.909 -13.332 3.559  0.549  -2.427 H15  A1D66 47 
A1D66 H16  H16 H  0 1 N N N N N N -2.549 -19.317 -12.735 1.825  0.947  -2.472 H16  A1D66 48 
A1D66 H17  H17 H  0 1 N N N N N N 0.332  -21.138 -14.164 5.018  1.544  -0.764 H17  A1D66 49 
A1D66 H18  H18 H  0 1 N N N N N N 2.568  -17.553 -14.825 3.532  4.905  1.424  H18  A1D66 50 
A1D66 H19  H19 H  0 1 N N N N N N -1.036 -17.434 -12.540 0.864  2.499  -0.877 H19  A1D66 51 
A1D66 H21  H20 H  0 1 N N N N N N 3.211  -19.549 -15.644 6.452  2.966  0.564  H21  A1D66 52 
A1D66 H20  H21 H  0 1 N N N N N N 2.891  -20.875 -14.747 5.869  4.287  1.423  H20  A1D66 53 
# 
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 
A1D66 N1  C2   SING N N 1  
A1D66 C2  N3   SING N N 2  
A1D66 N3  C4   SING N N 3  
A1D66 C4  C5   DOUB Y N 4  
A1D66 C5  C6   SING N N 5  
A1D66 C6  N1   SING N N 6  
A1D66 C2  O7   DOUB N N 7  
A1D66 C6  O8   DOUB N N 8  
A1D66 N3  C9   SING N N 9  
A1D66 C4  N10  SING Y N 10 
A1D66 N10 C11  DOUB Y N 11 
A1D66 C11 N12  SING Y N 12 
A1D66 N12 C5   SING Y N 13 
A1D66 C11 S13  SING N N 14 
A1D66 S13 C14  SING N N 15 
A1D66 C14 C15  SING N N 16 
A1D66 C15 C16  SING N N 17 
A1D66 C16 C17  SING N N 18 
A1D66 C17 C18  DOUB Y N 19 
A1D66 C18 C19  SING Y N 20 
A1D66 C19 C20  DOUB Y N 21 
A1D66 C20 C21  SING Y N 22 
A1D66 C21 C22  DOUB Y N 23 
A1D66 C22 C17  SING Y N 24 
A1D66 C20 CL23 SING N N 25 
A1D66 N12 C24  SING N N 26 
A1D66 C24 C25  SING N N 27 
A1D66 C25 C26  DOUB Y N 28 
A1D66 C26 C27  SING Y N 29 
A1D66 C27 C28  DOUB Y N 30 
A1D66 C28 C29  SING Y N 31 
A1D66 C29 C30  DOUB Y N 32 
A1D66 C30 C25  SING Y N 33 
A1D66 C29 CL31 SING N N 34 
A1D66 C27 N32  SING N N 35 
A1D66 N1  H1   SING N N 36 
A1D66 C9  H4   SING N N 37 
A1D66 C9  H3   SING N N 38 
A1D66 C9  H2   SING N N 39 
A1D66 C14 H5   SING N N 40 
A1D66 C14 H6   SING N N 41 
A1D66 C15 H7   SING N N 42 
A1D66 C15 H8   SING N N 43 
A1D66 C16 H9   SING N N 44 
A1D66 C16 H10  SING N N 45 
A1D66 C18 H11  SING N N 46 
A1D66 C19 H12  SING N N 47 
A1D66 C21 H13  SING N N 48 
A1D66 C22 H14  SING N N 49 
A1D66 C24 H15  SING N N 50 
A1D66 C24 H16  SING N N 51 
A1D66 C26 H17  SING N N 52 
A1D66 C28 H18  SING N N 53 
A1D66 C30 H19  SING N N 54 
A1D66 N32 H21  SING N N 55 
A1D66 N32 H20  SING N N 56 
# 
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 
A1D66 InChI            InChI                1.06  "InChI=1S/C22H21Cl2N5O2S/c1-28-19-18(20(30)27-21(28)31)29(12-14-9-16(24)11-17(25)10-14)22(26-19)32-8-2-3-13-4-6-15(23)7-5-13/h4-7,9-11H,2-3,8,12,25H2,1H3,(H,27,30,31)" 
A1D66 InChIKey         InChI                1.06  UPWWHYPFNBVCKJ-UHFFFAOYSA-N                                                                                                                                             
A1D66 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)NC(=O)c2n(Cc3cc(N)cc(Cl)c3)c(SCCCc4ccc(Cl)cc4)nc12"                                                                                                            
A1D66 SMILES           CACTVS               3.385 "CN1C(=O)NC(=O)c2n(Cc3cc(N)cc(Cl)c3)c(SCCCc4ccc(Cl)cc4)nc12"                                                                                                            
A1D66 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)SCCCc3ccc(cc3)Cl)Cc4cc(cc(c4)Cl)N)C(=O)NC1=O"                                                                                                            
A1D66 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(c(n2)SCCCc3ccc(cc3)Cl)Cc4cc(cc(c4)Cl)N)C(=O)NC1=O"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1D66 
_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-[(3-azanyl-5-chloranyl-phenyl)methyl]-8-[3-(4-chlorophenyl)propylsulfanyl]-3-methyl-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 
A1D66 "Create component" 2024-03-28 PDBC 
A1D66 "Modify synonyms"  2025-08-22 PDBC 
A1D66 "Initial release"  2025-10-22 RCSB 
# 
