data_A1JG9
# 
_chem_comp.id                                    A1JG9 
_chem_comp.name                                  "4-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]oxy]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-17 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        297.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JG9 
_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        9RLO 
_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 
A1JG9 C4  C1  C 0 1 Y N N N N N -7.236  -15.544 -7.754  1.687  -0.109 0.290  C4  A1JG9 1  
A1JG9 C14 C2  C 0 1 Y N N N N N -7.704  -13.475 -8.854  3.000  -1.021 -1.514 C14 A1JG9 2  
A1JG9 C5  C3  C 0 1 Y N N N N N -7.909  -14.352 -7.816  1.768  -0.819 -0.903 C5  A1JG9 3  
A1JG9 C6  C4  C 0 1 Y N N N N N -8.698  -14.080 -5.471  -0.543 -1.085 -0.849 C6  A1JG9 4  
A1JG9 C11 C5  C 0 1 N N N N N N -6.393  -13.394 -2.605  -3.292 1.493  -0.811 C11 A1JG9 5  
A1JG9 C7  C6  C 0 1 Y N N N N N -9.857  -14.495 -4.810  -1.014 -1.987 0.097  C7  A1JG9 6  
A1JG9 C8  C7  C 0 1 Y N N N N N -9.867  -14.537 -3.454  -2.214 -1.762 0.743  C8  A1JG9 7  
A1JG9 C9  C8  C 0 1 Y N N N N N -8.733  -14.175 -2.715  -2.955 -0.625 0.444  C9  A1JG9 8  
A1JG9 C10 C9  C 0 1 N N N N N N -8.769  -14.254 -1.293  -4.243 -0.344 1.110  C10 A1JG9 9  
A1JG9 C12 C10 C 0 1 Y N N N N N -7.566  -13.757 -3.370  -2.479 0.293  -0.516 C12 A1JG9 10 
A1JG9 C13 C11 C 0 1 Y N N N N N -7.576  -13.712 -4.793  -1.274 0.058  -1.158 C13 A1JG9 11 
A1JG9 N1  N1  N 0 1 N N N N N N -5.422  -15.590 -12.066 6.488  0.562  0.276  N1  A1JG9 12 
A1JG9 N2  N2  N 0 1 N N N N N N -7.634  -13.914 -0.578  -4.927 0.771  0.789  N2  A1JG9 13 
A1JG9 C3  C12 C 0 1 Y N N N N N -6.330  -15.843 -8.756  2.828  0.402  0.868  C3  A1JG9 14 
A1JG9 N3  N3  N 0 1 N N N N N N -6.445  -13.490 -1.226  -4.457 1.680  -0.161 N3  A1JG9 15 
A1JG9 C1  C13 C 0 1 N N N N N N -5.094  -15.378 -10.799 5.293  0.752  0.870  C1  A1JG9 16 
A1JG9 O1  O1  O 0 1 N N N N N N -3.969  -15.585 -10.341 5.224  1.373  1.913  O1  A1JG9 17 
A1JG9 C2  C14 C 0 1 Y N N N N N -6.127  -14.982 -9.827  4.068  0.206  0.253  C2  A1JG9 18 
A1JG9 O2  O2  O 0 1 N N N N N N -8.855  -14.043 -6.851  0.641  -1.317 -1.472 O2  A1JG9 19 
A1JG9 O3  O3  O 0 1 N N N N N N -9.781  -14.612 -0.678  -4.682 -1.114 1.942  O3  A1JG9 20 
A1JG9 O4  O4  O 0 1 N N N N N N -5.345  -12.982 -3.117  -2.912 2.304  -1.632 O4  A1JG9 21 
A1JG9 C15 C15 C 0 1 Y N N N N N -6.791  -13.777 -9.846  4.145  -0.508 -0.945 C15 A1JG9 22 
A1JG9 H4  H1  H 0 1 N N N N N N -7.409  -16.234 -6.942  0.728  0.046  0.762  H4  A1JG9 23 
A1JG9 H10 H2  H 0 1 N N N N N N -8.257  -12.548 -8.894  3.059  -1.573 -2.440 H10 A1JG9 24 
A1JG9 H5  H3  H 0 1 N N N N N N -10.734 -14.779 -5.372  -0.438 -2.870 0.329  H5  A1JG9 25 
A1JG9 H6  H4  H 0 1 N N N N N N -10.761 -14.854 -2.937  -2.576 -2.467 1.477  H6  A1JG9 26 
A1JG9 H9  H5  H 0 1 N N N N N N -6.698  -13.388 -5.332  -0.905 0.757  -1.894 H9  A1JG9 27 
A1JG9 H2  H6  H 0 1 N N N N N N -4.738  -15.937 -12.708 7.293  0.920  0.681  H2  A1JG9 28 
A1JG9 H1  H7  H 0 1 N N N N N N -6.353  -15.403 -12.379 6.543  0.067  -0.556 H1  A1JG9 29 
A1JG9 H7  H8  H 0 1 N N N N N N -7.652  -13.968 0.420   -5.772 0.948  1.231  H7  A1JG9 30 
A1JG9 H3  H9  H 0 1 N N N N N N -5.769  -16.765 -8.704  2.764  0.954  1.794  H3  A1JG9 31 
A1JG9 H8  H10 H 0 1 N N N N N N -5.639  -13.259 -0.682  -4.985 2.469  -0.358 H8  A1JG9 32 
A1JG9 H11 H11 H 0 1 N N N N N N -6.598  -13.067 -10.637 5.102  -0.666 -1.420 H11 A1JG9 33 
# 
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 
A1JG9 N1  C1  SING N N 1  
A1JG9 C1  O1  DOUB N N 2  
A1JG9 C1  C2  SING N N 3  
A1JG9 C2  C3  DOUB Y N 4  
A1JG9 C3  C4  SING Y N 5  
A1JG9 C4  C5  DOUB Y N 6  
A1JG9 C5  O2  SING N N 7  
A1JG9 O2  C6  SING N N 8  
A1JG9 C6  C7  DOUB Y N 9  
A1JG9 C7  C8  SING Y N 10 
A1JG9 C8  C9  DOUB Y N 11 
A1JG9 C9  C10 SING N N 12 
A1JG9 C10 O3  DOUB N N 13 
A1JG9 C10 N2  SING N N 14 
A1JG9 N2  N3  SING N N 15 
A1JG9 N3  C11 SING N N 16 
A1JG9 C11 O4  DOUB N N 17 
A1JG9 C11 C12 SING N N 18 
A1JG9 C12 C13 DOUB Y N 19 
A1JG9 C5  C14 SING Y N 20 
A1JG9 C14 C15 DOUB Y N 21 
A1JG9 C2  C15 SING Y N 22 
A1JG9 C6  C13 SING Y N 23 
A1JG9 C9  C12 SING Y N 24 
A1JG9 C4  H4  SING N N 25 
A1JG9 C14 H10 SING N N 26 
A1JG9 C7  H5  SING N N 27 
A1JG9 C8  H6  SING N N 28 
A1JG9 C13 H9  SING N N 29 
A1JG9 N1  H2  SING N N 30 
A1JG9 N1  H1  SING N N 31 
A1JG9 N2  H7  SING N N 32 
A1JG9 C3  H3  SING N N 33 
A1JG9 N3  H8  SING N N 34 
A1JG9 C15 H11 SING N N 35 
# 
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 
A1JG9 InChI            InChI                1.06  "InChI=1S/C15H11N3O4/c16-13(19)8-1-3-9(4-2-8)22-10-5-6-11-12(7-10)15(21)18-17-14(11)20/h1-7H,(H2,16,19)(H,17,20)(H,18,21)" 
A1JG9 InChIKey         InChI                1.06  WMQQQNFHADZJGQ-UHFFFAOYSA-N                                                                                                
A1JG9 SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccc(Oc2ccc3C(=O)NNC(=O)c3c2)cc1"                                                                                  
A1JG9 SMILES           CACTVS               3.385 "NC(=O)c1ccc(Oc2ccc3C(=O)NNC(=O)c3c2)cc1"                                                                                  
A1JG9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)N)Oc2ccc3c(c2)C(=O)NNC3=O"                                                                                  
A1JG9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)N)Oc2ccc3c(c2)C(=O)NNC3=O"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JG9 
_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        "4-[[1,4-bis(oxidanylidene)-2,3-dihydrophthalazin-6-yl]oxy]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JG9 "Create component" 2025-06-17 PDBE 
A1JG9 "Initial release"  2025-09-17 RCSB 
# 
