data_JDA
# 
_chem_comp.id                                    JDA 
_chem_comp.name                                  "5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-26 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        384.477 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JDA 
_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        7ZH4 
_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.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 
JDA N   N1  N 0 1 Y N N 164.273 122.809 129.918 -3.640 -1.594 -0.691 N   JDA 1  
JDA C   C1  C 0 1 N N N 161.853 120.231 131.239 -0.527 -3.632 -0.714 C   JDA 2  
JDA C1  C2  C 0 1 Y N N 162.829 120.936 130.335 -1.471 -2.460 -0.642 C1  JDA 3  
JDA C10 C3  C 0 1 Y N N 160.053 118.695 125.230 4.521  0.523  -1.101 C10 JDA 4  
JDA C11 C4  C 0 1 Y N N 160.930 118.417 126.262 3.143  0.541  -1.189 C11 JDA 5  
JDA C12 C5  C 0 1 Y N N 158.222 119.633 123.045 7.404  0.459  -0.812 C12 JDA 6  
JDA C13 C6  C 0 1 Y N N 157.896 119.906 121.762 8.643  0.394  -0.271 C13 JDA 7  
JDA C14 C7  C 0 1 Y N N 165.598 122.919 127.905 -4.088 0.775  -0.447 C14 JDA 8  
JDA C15 C8  C 0 1 Y N N 165.251 123.130 126.569 -3.867 1.906  -1.232 C15 JDA 9  
JDA C16 C9  C 0 1 Y N N 166.118 123.775 125.706 -4.744 2.970  -1.168 C16 JDA 10 
JDA C17 C10 C 0 1 Y N N 167.338 124.217 126.154 -5.840 2.915  -0.326 C17 JDA 11 
JDA C18 C11 C 0 1 Y N N 167.706 124.020 127.473 -6.065 1.796  0.455  C18 JDA 12 
JDA C19 C12 C 0 1 Y N N 166.851 123.371 128.358 -5.195 0.727  0.399  C19 JDA 13 
JDA C2  C13 C 0 1 Y N N 163.387 122.157 130.669 -2.836 -2.644 -0.757 C2  JDA 14 
JDA C20 C14 C 0 1 N N N 167.305 123.154 129.792 -5.444 -0.495 1.246  C20 JDA 15 
JDA C21 C15 C 0 1 N N N 168.450 122.148 129.877 -5.585 -0.079 2.712  C21 JDA 16 
JDA C22 C16 C 0 1 N N N 167.700 124.468 130.457 -6.731 -1.181 0.784  C22 JDA 17 
JDA C3  C17 C 0 1 Y N N 164.624 122.209 128.772 -3.152 -0.373 -0.516 C3  JDA 18 
JDA C4  C18 C 0 1 Y N N 163.259 120.403 129.103 -0.987 -1.162 -0.459 C4  JDA 19 
JDA C5  C19 C 0 1 N N N 163.162 118.632 127.407 0.870  0.435  -0.147 C5  JDA 20 
JDA C6  C20 C 0 1 Y N N 162.211 118.950 126.279 2.373  0.413  -0.047 C6  JDA 21 
JDA C7  C21 C 0 1 Y N N 162.592 119.781 125.234 2.981  0.265  1.186  C7  JDA 22 
JDA C8  C22 C 0 1 Y N N 161.724 120.067 124.195 4.359  0.245  1.281  C8  JDA 23 
JDA C9  C23 C 0 1 Y N N 160.451 119.518 124.188 5.134  0.369  0.135  C9  JDA 24 
JDA N1  N2  N 0 1 Y N N 164.154 121.031 128.327 -1.850 -0.154 -0.401 N1  JDA 25 
JDA N2  N3  N 0 1 N N N 162.770 119.231 128.671 0.374  -0.930 -0.339 N2  JDA 26 
JDA N3  N4  N 0 1 Y N N 159.571 119.758 123.092 6.533  0.348  0.228  N3  JDA 27 
JDA N4  N5  N 0 1 Y N N 159.029 120.193 121.070 8.475  0.250  1.049  N4  JDA 28 
JDA N5  N6  N 0 1 Y N N 160.062 120.108 121.879 7.217  0.221  1.311  N5  JDA 29 
JDA H1  H1  H 0 1 N N N 162.402 119.578 131.934 -0.229 -3.796 -1.750 H1  JDA 30 
JDA H2  H2  H 0 1 N N N 161.280 120.975 131.811 0.357  -3.424 -0.111 H2  JDA 31 
JDA H3  H3  H 0 1 N N N 161.164 119.625 130.633 -1.025 -4.524 -0.333 H3  JDA 32 
JDA H4  H4  H 0 1 N N N 159.059 118.272 125.236 5.121  0.623  -1.993 H4  JDA 33 
JDA H5  H5  H 0 1 N N N 160.612 117.774 127.069 2.665  0.657  -2.151 H5  JDA 34 
JDA H6  H6  H 0 1 N N N 157.555 119.373 123.854 7.157  0.580  -1.856 H6  JDA 35 
JDA H7  H7  H 0 1 N N N 156.896 119.897 121.353 9.583  0.449  -0.800 H7  JDA 36 
JDA H8  H8  H 0 1 N N N 164.294 122.785 126.205 -3.011 1.949  -1.889 H8  JDA 37 
JDA H9  H9  H 0 1 N N N 165.834 123.932 124.676 -4.574 3.846  -1.775 H9  JDA 38 
JDA H10 H10 H 0 1 N N N 168.012 124.719 125.476 -6.524 3.750  -0.279 H10 JDA 39 
JDA H11 H11 H 0 1 N N N 168.666 124.373 127.819 -6.922 1.760  1.111  H11 JDA 40 
JDA H12 H12 H 0 1 N N N 163.084 122.612 131.601 -3.243 -3.635 -0.899 H12 JDA 41 
JDA H13 H13 H 0 1 N N N 166.455 122.739 130.353 -4.607 -1.185 1.143  H13 JDA 42 
JDA H14 H14 H 0 1 N N N 168.749 122.019 130.928 -5.766 -0.962 3.324  H14 JDA 43 
JDA H15 H15 H 0 1 N N N 168.120 121.181 129.469 -4.669 0.410  3.040  H15 JDA 44 
JDA H16 H16 H 0 1 N N N 169.307 122.518 129.295 -6.423 0.612  2.814  H16 JDA 45 
JDA H17 H17 H 0 1 N N N 168.022 124.274 131.491 -6.631 -1.477 -0.260 H17 JDA 46 
JDA H18 H18 H 0 1 N N N 168.526 124.929 129.896 -6.912 -2.065 1.397  H18 JDA 47 
JDA H19 H19 H 0 1 N N N 166.836 125.149 130.464 -7.568 -0.491 0.887  H19 JDA 48 
JDA H20 H20 H 0 1 N N N 163.201 117.540 127.535 0.451  0.848  0.771  H20 JDA 49 
JDA H21 H21 H 0 1 N N N 164.161 119.005 127.138 0.571  1.053  -0.993 H21 JDA 50 
JDA H22 H22 H 0 1 N N N 163.583 120.211 125.232 2.378  0.165  2.076  H22 JDA 51 
JDA H23 H23 H 0 1 N N N 162.038 120.717 123.391 4.833  0.129  2.244  H23 JDA 52 
JDA H24 H24 H 0 1 N N N 161.778 119.345 128.627 0.998  -1.671 -0.383 H24 JDA 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 
JDA N4  C13 SING Y N 1  
JDA N4  N5  DOUB Y N 2  
JDA C13 C12 DOUB Y N 3  
JDA N5  N3  SING Y N 4  
JDA C12 N3  SING Y N 5  
JDA N3  C9  SING N N 6  
JDA C9  C8  DOUB Y N 7  
JDA C9  C10 SING Y N 8  
JDA C8  C7  SING Y N 9  
JDA C10 C11 DOUB Y N 10 
JDA C7  C6  DOUB Y N 11 
JDA C16 C17 DOUB Y N 12 
JDA C16 C15 SING Y N 13 
JDA C17 C18 SING Y N 14 
JDA C11 C6  SING Y N 15 
JDA C6  C5  SING N N 16 
JDA C15 C14 DOUB Y N 17 
JDA C5  N2  SING N N 18 
JDA C18 C19 DOUB Y N 19 
JDA C14 C19 SING Y N 20 
JDA C14 C3  SING N N 21 
JDA N1  C3  DOUB Y N 22 
JDA N1  C4  SING Y N 23 
JDA C19 C20 SING N N 24 
JDA N2  C4  SING N N 25 
JDA C3  N   SING Y N 26 
JDA C4  C1  DOUB Y N 27 
JDA C20 C21 SING N N 28 
JDA C20 C22 SING N N 29 
JDA N   C2  DOUB Y N 30 
JDA C1  C2  SING Y N 31 
JDA C1  C   SING N N 32 
JDA C   H1  SING N N 33 
JDA C   H2  SING N N 34 
JDA C   H3  SING N N 35 
JDA C10 H4  SING N N 36 
JDA C11 H5  SING N N 37 
JDA C12 H6  SING N N 38 
JDA C13 H7  SING N N 39 
JDA C15 H8  SING N N 40 
JDA C16 H9  SING N N 41 
JDA C17 H10 SING N N 42 
JDA C18 H11 SING N N 43 
JDA C2  H12 SING N N 44 
JDA C20 H13 SING N N 45 
JDA C21 H14 SING N N 46 
JDA C21 H15 SING N N 47 
JDA C21 H16 SING N N 48 
JDA C22 H17 SING N N 49 
JDA C22 H18 SING N N 50 
JDA C22 H19 SING N N 51 
JDA C5  H20 SING N N 52 
JDA C5  H21 SING N N 53 
JDA C7  H22 SING N N 54 
JDA C8  H23 SING N N 55 
JDA N2  H24 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 
JDA InChI            InChI                1.06  "InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)" 
JDA InChIKey         InChI                1.06  VUIRVWPJNKZOSS-UHFFFAOYSA-N                                                                                                                      
JDA SMILES_CANONICAL CACTVS               3.385 "CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2"                                                                                                  
JDA SMILES           CACTVS               3.385 "CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2"                                                                                                  
JDA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C"                                                                                                    
JDA SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           JDA 
_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        "5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-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 
JDA "Create component"  2022-04-26 PDBE 
JDA "Modify descriptor" 2022-08-22 RCSB 
JDA "Initial release"   2022-10-12 RCSB 
# 
