data_IUA
# 
_chem_comp.id                                    IUA 
_chem_comp.name                                  "2-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-03 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        273.721 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IUA 
_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        8Q2T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
IUA C10  C1  C  0 1 N N N N N N -23.523 30.747 -23.148 -1.972 -0.566 1.604  C10  IUA 1  
IUA C13  C2  C  0 1 Y N N N N N -24.535 33.585 -25.838 -3.635 1.661  -0.951 C13  IUA 2  
IUA C15  C3  C  0 1 Y N N N N N -26.637 32.046 -25.365 -4.666 -0.498 -1.040 C15  IUA 3  
IUA C17  C4  C  0 1 Y N N N N N -21.872 29.461 -24.503 -0.508 -2.420 0.716  C17  IUA 4  
IUA C02  C5  C  0 1 Y N N N N N -25.397 26.554 -23.546 1.881  1.281  0.228  C02  IUA 5  
IUA C04  C6  C  0 1 Y N N N N N -23.349 26.082 -24.848 2.507  -0.863 -0.356 C04  IUA 6  
IUA C06  C7  C  0 1 N N N N N N -22.953 23.818 -25.920 4.732  -1.235 -1.356 C06  IUA 7  
IUA C07  C8  C  0 1 Y N N N N N -22.877 27.532 -24.606 1.266  -1.330 0.109  C07  IUA 8  
IUA C08  C9  C  0 1 Y N N N N N -23.648 28.386 -23.889 0.360  -0.394 0.636  C08  IUA 9  
IUA C11  C10 C  0 1 Y N N N N N -24.347 31.573 -24.131 -2.893 -0.082 0.513  C11  IUA 10 
IUA C12  C11 C  0 1 Y N N N N N -23.711 32.751 -24.863 -2.795 1.219  0.054  C12  IUA 11 
IUA C14  C12 C  0 1 Y N N N N N -25.997 33.228 -26.090 -4.572 0.804  -1.496 C14  IUA 12 
IUA C16  C13 C  0 1 Y N N N N N -25.809 31.220 -24.384 -3.822 -0.942 -0.040 C16  IUA 13 
IUA N03  N1  N  0 1 Y N N N N N -24.589 25.641 -24.310 2.766  0.438  -0.275 N03  IUA 14 
IUA N05  N2  N  0 1 N N N N N N -22.532 25.179 -25.615 3.443  -1.739 -0.876 N05  IUA 15 
IUA N09  N3  N  0 1 Y N N N N N -23.030 29.567 -23.823 -0.751 -1.110 1.006  N09  IUA 16 
IUA N18  N4  N  0 1 Y N N N N N -21.775 28.209 -24.992 0.677  -2.547 0.193  N18  IUA 17 
IUA N19  N5  N  0 1 Y N N N N N -24.956 27.926 -23.319 0.706  0.889  0.675  N19  IUA 18 
IUA CL01 CL1 CL 0 0 N N N N N N -26.955 26.023 -22.866 2.283  2.968  0.303  CL01 IUA 19 
IUA H102 H1  H  0 0 N N N N N N -24.154 30.449 -22.297 -1.717 0.266  2.260  H102 IUA 20 
IUA H101 H2  H  0 0 N N N N N N -22.675 31.345 -22.784 -2.472 -1.344 2.181  H101 IUA 21 
IUA H131 H3  H  0 0 N N N N N N -24.086 34.425 -26.348 -3.562 2.678  -1.307 H131 IUA 22 
IUA H151 H4  H  0 0 N N N N N N -27.672 31.795 -25.546 -5.393 -1.170 -1.472 H151 IUA 23 
IUA H171 H5  H  0 0 N N N N N N -21.144 30.247 -24.634 -1.196 -3.232 0.897  H171 IUA 24 
IUA H062 H6  H  0 0 N N N N N N -22.174 23.317 -26.513 5.258  -0.743 -0.537 H062 IUA 25 
IUA H063 H7  H  0 0 N N N N N N -23.112 23.265 -24.983 5.332  -2.065 -1.727 H063 IUA 26 
IUA H061 H8  H  0 0 N N N N N N -23.891 23.844 -26.494 4.565  -0.519 -2.162 H061 IUA 27 
IUA H121 H9  H  0 0 N N N N N N -22.673 32.995 -24.690 -2.063 1.888  0.480  H121 IUA 28 
IUA H141 H10 H  0 0 N N N N N N -26.582 33.814 -26.784 -5.231 1.151  -2.278 H141 IUA 29 
IUA H161 H11 H  0 0 N N N N N N -26.259 30.385 -23.868 -3.889 -1.962 0.310  H161 IUA 30 
IUA H051 H12 H  0 0 N N N N N N -22.374 25.626 -26.496 3.246  -2.688 -0.923 H051 IUA 31 
# 
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 
IUA CL01 C02  SING N N 1  
IUA C02  N19  DOUB Y N 2  
IUA C02  N03  SING Y N 3  
IUA N03  C04  DOUB Y N 4  
IUA C04  N05  SING N N 5  
IUA C04  C07  SING Y N 6  
IUA N05  C06  SING N N 7  
IUA C07  N18  SING Y N 8  
IUA C07  C08  DOUB Y N 9  
IUA C08  N09  SING Y N 10 
IUA C08  N19  SING Y N 11 
IUA N09  C10  SING N N 12 
IUA N09  C17  SING Y N 13 
IUA C10  C11  SING N N 14 
IUA C11  C16  DOUB Y N 15 
IUA C11  C12  SING Y N 16 
IUA C12  C13  DOUB Y N 17 
IUA C13  C14  SING Y N 18 
IUA C14  C15  DOUB Y N 19 
IUA C15  C16  SING Y N 20 
IUA C17  N18  DOUB Y N 21 
IUA C10  H102 SING N N 22 
IUA C10  H101 SING N N 23 
IUA C13  H131 SING N N 24 
IUA C15  H151 SING N N 25 
IUA C17  H171 SING N N 26 
IUA C06  H062 SING N N 27 
IUA C06  H063 SING N N 28 
IUA C06  H061 SING N N 29 
IUA C12  H121 SING N N 30 
IUA C14  H141 SING N N 31 
IUA C16  H161 SING N N 32 
IUA N05  H051 SING N N 33 
# 
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 
IUA InChI            InChI                1.06  "InChI=1S/C13H12ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,17,18)" 
IUA InChIKey         InChI                1.06  WCRQZXAGWHEAIV-UHFFFAOYSA-N                                                                                 
IUA SMILES_CANONICAL CACTVS               3.385 "CNc1nc(Cl)nc2n(Cc3ccccc3)cnc12"                                                                            
IUA SMILES           CACTVS               3.385 "CNc1nc(Cl)nc2n(Cc3ccccc3)cnc12"                                                                            
IUA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3"                                                                          
IUA SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           IUA 
_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-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IUA "Create component" 2023-08-03 PDBE 
IUA "Initial release"  2023-12-06 RCSB 
# 
