data_A1H2J
# 
_chem_comp.id                                    A1H2J 
_chem_comp.name                                  "6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Cl2 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-19 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        425.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2J 
_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        8RQO 
_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_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 
A1H2J C2   C1  C  0 1 N N N N N N 44.686 13.950 18.264 -4.469 -1.011 0.174  C2   A1H2J 1  
A1H2J C4   C2  C  0 1 N N N N N N 42.314 14.096 18.421 -6.235 0.280  -0.643 C4   A1H2J 2  
A1H2J C6   C3  C  0 1 N N N N N N 42.455 15.427 19.010 -5.291 1.385  -0.874 C6   A1H2J 3  
A1H2J C11  C4  C  0 1 Y N N N N N 46.322 16.861 18.016 -1.574 -1.316 -0.130 C11  A1H2J 4  
A1H2J C12  C5  C  0 1 Y N N N N N 47.552 17.509 18.023 -0.242 -1.487 0.194  C12  A1H2J 5  
A1H2J C16  C6  C  0 1 N N N N N N 49.896 18.853 19.617 2.663  -0.206 0.404  C16  A1H2J 6  
A1H2J C17  C7  C  0 1 N N N N N N 50.936 19.743 19.261 4.031  -0.366 0.695  C17  A1H2J 7  
A1H2J C18  C8  C  0 1 N N N N N N 51.143 20.915 19.964 4.965  0.116  -0.168 C18  A1H2J 8  
A1H2J C19  C9  C  0 1 N N N N N N 50.265 21.196 21.055 4.545  0.770  -1.344 C19  A1H2J 9  
A1H2J O20  O1  O  0 1 N N N N N N 50.372 22.209 21.733 5.369  1.209  -2.131 O20  A1H2J 10 
A1H2J N22  N1  N  0 1 N N N N N N 49.097 19.141 20.634 2.283  0.403  -0.692 N22  A1H2J 11 
A1H2J C23  C10 C  0 1 N N N N N N 52.245 21.904 19.611 6.433  -0.046 0.130  C23  A1H2J 12 
A1H2J C24  C11 C  0 1 N N N N N N 51.694 22.886 18.585 7.095  -0.851 -0.990 C24  A1H2J 13 
A1H2J O1   O2  O  0 1 N N N N N N 45.624 13.253 17.910 -4.068 -2.058 0.646  O1   A1H2J 14 
A1H2J N3   N2  N  0 1 N N N N N N 43.446 13.450 18.110 -5.774 -0.878 -0.124 N3   A1H2J 15 
A1H2J O5   O3  O  0 1 N N N N N N 41.229 13.582 18.218 -7.415 0.410  -0.910 O5   A1H2J 16 
A1H2J N7   N3  N  0 1 N N N N N N 41.323 16.127 19.411 -5.734 2.595  -1.409 N7   A1H2J 17 
A1H2J N8   N4  N  0 1 N N N N N N 43.676 15.906 19.147 -4.029 1.213  -0.576 N8   A1H2J 18 
A1H2J N9   N5  N  0 1 N N N N N N 44.830 15.189 18.770 -3.601 -0.005 -0.035 N9   A1H2J 19 
A1H2J C10  C12 C  0 1 Y N N N N N 46.092 15.785 18.875 -2.251 -0.179 0.293  C10  A1H2J 20 
A1H2J CL13 CL1 CL 0 0 N N N N N N 47.814 18.851 16.965 0.604  -2.907 -0.336 CL13 A1H2J 21 
A1H2J C14  C13 C  0 1 Y N N N N N 48.567 17.069 18.868 0.419  -0.523 0.943  C14  A1H2J 22 
A1H2J O15  O4  O  0 1 N N N N N N 49.755 17.715 18.875 1.730  -0.692 1.262  O15  A1H2J 23 
A1H2J N21  N6  N  0 1 N N N N N N 49.275 20.321 21.373 3.227  0.907  -1.594 N21  A1H2J 24 
A1H2J C25  C14 C  0 1 N N N N N N 53.513 21.291 19.026 7.090  1.332  0.224  C25  A1H2J 25 
A1H2J C26  C15 C  0 1 Y N N N N N 48.345 15.994 19.733 -0.257 0.613  1.367  C26  A1H2J 26 
A1H2J CL27 CL2 CL 0 0 N N N N N N 49.589 15.439 20.805 0.571  1.818  2.302  CL27 A1H2J 27 
A1H2J C28  C16 C  0 1 Y N N N N N 47.118 15.343 19.722 -1.589 0.785  1.043  C28  A1H2J 28 
A1H2J H1   H1  H  0 1 N N N N N N 45.543 17.191 17.345 -2.088 -2.063 -0.717 H1   A1H2J 29 
A1H2J H2   H2  H  0 1 N N N N N N 51.579 19.503 18.427 4.337  -0.869 1.600  H2   A1H2J 30 
A1H2J H3   H3  H  0 1 N N N N N N 52.515 22.463 20.519 6.556  -0.573 1.077  H3   A1H2J 31 
A1H2J H4   H4  H  0 1 N N N N N N 50.776 23.348 18.976 6.627  -1.833 -1.058 H4   A1H2J 32 
A1H2J H5   H5  H  0 1 N N N N N N 52.442 23.668 18.387 6.973  -0.325 -1.937 H5   A1H2J 33 
A1H2J H6   H6  H  0 1 N N N N N N 51.466 22.351 17.651 8.157  -0.969 -0.775 H6   A1H2J 34 
A1H2J H7   H7  H  0 1 N N N N N N 43.363 12.527 17.735 -6.385 -1.615 0.033  H7   A1H2J 35 
A1H2J H8   H8  H  0 1 N N N N N N 41.416 17.033 19.823 -6.671 2.713  -1.631 H8   A1H2J 36 
A1H2J H9   H9  H  0 1 N N N N N N 40.416 15.724 19.287 -5.105 3.318  -1.558 H9   A1H2J 37 
A1H2J H10  H10 H  0 1 N N N N N N 48.667 20.520 22.142 2.932  1.356  -2.402 H10  A1H2J 38 
A1H2J H11  H11 H  0 1 N N N N N N 53.939 20.574 19.743 6.619  1.906  1.022  H11  A1H2J 39 
A1H2J H12  H12 H  0 1 N N N N N N 53.269 20.770 18.088 8.152  1.214  0.440  H12  A1H2J 40 
A1H2J H13  H13 H  0 1 N N N N N N 54.245 22.087 18.824 6.968  1.858  -0.723 H13  A1H2J 41 
A1H2J H14  H14 H  0 1 N N N N N N 46.954 14.493 20.368 -2.115 1.669  1.372  H14  A1H2J 42 
# 
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 
A1H2J CL13 C12  SING N N 1  
A1H2J O1   C2   DOUB N N 2  
A1H2J C11  C12  DOUB Y N 3  
A1H2J C11  C10  SING Y N 4  
A1H2J C12  C14  SING Y N 5  
A1H2J N3   C2   SING N N 6  
A1H2J N3   C4   SING N N 7  
A1H2J O5   C4   DOUB N N 8  
A1H2J C2   N9   SING N N 9  
A1H2J C4   C6   SING N N 10 
A1H2J C24  C23  SING N N 11 
A1H2J N9   C10  SING N N 12 
A1H2J N9   N8   SING N N 13 
A1H2J C14  O15  SING N N 14 
A1H2J C14  C26  DOUB Y N 15 
A1H2J O15  C16  SING N N 16 
A1H2J C10  C28  DOUB Y N 17 
A1H2J C6   N8   DOUB N N 18 
A1H2J C6   N7   SING N N 19 
A1H2J C25  C23  SING N N 20 
A1H2J C17  C16  SING N N 21 
A1H2J C17  C18  DOUB N N 22 
A1H2J C23  C18  SING N N 23 
A1H2J C16  N22  DOUB N N 24 
A1H2J C28  C26  SING Y N 25 
A1H2J C26  CL27 SING N N 26 
A1H2J C18  C19  SING N N 27 
A1H2J N22  N21  SING N N 28 
A1H2J C19  N21  SING N N 29 
A1H2J C19  O20  DOUB N N 30 
A1H2J C11  H1   SING N N 31 
A1H2J C17  H2   SING N N 32 
A1H2J C23  H3   SING N N 33 
A1H2J C24  H4   SING N N 34 
A1H2J C24  H5   SING N N 35 
A1H2J C24  H6   SING N N 36 
A1H2J N3   H7   SING N N 37 
A1H2J N7   H8   SING N N 38 
A1H2J N7   H9   SING N N 39 
A1H2J N21  H10  SING N N 40 
A1H2J C25  H11  SING N N 41 
A1H2J C25  H12  SING N N 42 
A1H2J C25  H13  SING N N 43 
A1H2J C28  H14  SING N N 44 
# 
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 
A1H2J InChI            InChI                1.06  "InChI=1S/C16H14Cl2N6O4/c1-6(2)8-5-11(21-22-14(8)25)28-12-9(17)3-7(4-10(12)18)24-16(27)20-15(26)13(19)23-24/h3-6H,1-2H3,(H2,19,23)(H,22,25)(H,20,26,27)" 
A1H2J InChIKey         InChI                1.06  YZZBNKVFMULQCU-UHFFFAOYSA-N                                                                                                                              
A1H2J SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=CC(=NNC1=O)Oc2c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O"                                                                                                 
A1H2J SMILES           CACTVS               3.385 "CC(C)C1=CC(=NNC1=O)Oc2c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O"                                                                                                 
A1H2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C1=CC(=NNC1=O)Oc2c(cc(cc2Cl)N3C(=O)NC(=O)C(=N3)N)Cl"                                                                                               
A1H2J SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C1=CC(=NNC1=O)Oc2c(cc(cc2Cl)N3C(=O)NC(=O)C(=N3)N)Cl"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1H2J 
_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        "6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-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 
A1H2J "Create component" 2024-01-19 PDBE 
A1H2J "Initial release"  2024-09-11 RCSB 
# 
