data_A1JHC
# 
_chem_comp.id                                    A1JHC 
_chem_comp.name                                  "6-[(3-chlorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl N2 O3" 
_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                        302.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHC 
_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        9RLR 
_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 
A1JHC C4  C1  C  0 1 Y N N N N N -13.791 -15.070 11.101 -1.602 0.835  0.319  C4  A1JHC 1  
A1JHC C14 C2  C  0 1 Y N N N N N -16.080 -14.858 9.535  -2.482 -1.733 -0.343 C14 A1JHC 2  
A1JHC C5  C3  C  0 1 Y N N N N N -13.705 -14.653 9.794  -0.697 -0.213 0.193  C5  A1JHC 3  
A1JHC C6  C4  C  0 1 N N N N N N -11.317 -14.999 9.585  1.504  -1.107 0.248  C6  A1JHC 4  
A1JHC C11 C5  C  0 1 Y N N N N N -9.495  -15.285 6.265  5.008  0.186  -0.304 C11 A1JHC 5  
A1JHC C7  C6  C  0 1 Y N N N N N -10.260 -14.908 8.517  2.923  -0.670 0.504  C7  A1JHC 6  
A1JHC C8  C7  C  0 1 Y N N N N N -9.042  -14.330 8.804  3.442  -0.723 1.785  C8  A1JHC 7  
A1JHC C9  C8  C  0 1 Y N N N N N -8.066  -14.226 7.836  4.743  -0.322 2.021  C9  A1JHC 8  
A1JHC C10 C9  C  0 1 Y N N N N N -8.282  -14.710 6.568  5.527  0.133  0.977  C10 A1JHC 9  
A1JHC C12 C10 C  0 1 Y N N N N N -10.489 -15.385 7.228  3.705  -0.215 -0.540 C12 A1JHC 10 
A1JHC C13 C11 C  0 1 Y N N N N N -14.870 -14.545 9.009  -1.139 -1.489 -0.136 C13 A1JHC 11 
A1JHC N1  N1  N  0 1 N N N N N N -17.550 -15.976 12.666 -5.695 0.124  -0.304 N1  A1JHC 12 
A1JHC N2  N2  N  0 1 N N N N N N -16.420 -16.070 13.504 -5.257 1.405  0.033  N2  A1JHC 13 
A1JHC C3  C12 C  0 1 Y N N N N N -15.057 -15.376 11.671 -2.952 0.600  0.114  C3  A1JHC 14 
A1JHC O1  O1  O  0 1 N N N N N N -18.506 -15.558 10.681 -5.260 -2.013 -0.733 O1  A1JHC 15 
A1JHC C1  C13 C  0 1 N N N N N N -17.472 -15.600 11.370 -4.843 -0.910 -0.438 C1  A1JHC 16 
A1JHC C2  C14 C  0 1 N N N N N N -15.173 -15.776 13.047 -3.954 1.681  0.242  C2  A1JHC 17 
A1JHC O2  O2  O  0 1 N N N N N N -14.206 -15.869 13.836 -3.606 2.808  0.533  O2  A1JHC 18 
A1JHC O3  O3  O  0 1 N N N N N N -12.534 -14.320 9.169  0.627  0.012  0.392  O3  A1JHC 19 
A1JHC CL1 CL1 CL 0 0 N N N N N N -9.744  -15.907 4.645  5.990  0.764  -1.615 CL1 A1JHC 20 
A1JHC C15 C15 C  0 1 Y N N N N N -16.197 -15.274 10.863 -3.397 -0.694 -0.226 C15 A1JHC 21 
A1JHC H3  H1  H  0 1 N N N N N N -12.895 -15.165 11.696 -1.256 1.824  0.580  H3  A1JHC 22 
A1JHC H11 H2  H  0 1 N N N N N N -16.964 -14.785 8.919  -2.820 -2.728 -0.595 H11 A1JHC 23 
A1JHC H5  H3  H  0 1 N N N N N N -11.543 -16.058 9.779  1.423  -1.503 -0.765 H5  A1JHC 24 
A1JHC H4  H4  H  0 1 N N N N N N -10.940 -14.530 10.506 1.227  -1.881 0.964  H4  A1JHC 25 
A1JHC H6  H5  H  0 1 N N N N N N -8.850  -13.954 9.798  2.830  -1.078 2.601  H6  A1JHC 26 
A1JHC H7  H6  H  0 1 N N N N N N -7.122  -13.759 8.077  5.148  -0.363 3.022  H7  A1JHC 27 
A1JHC H8  H7  H  0 1 N N N N N N -7.508  -14.640 5.818  6.544  0.446  1.162  H8  A1JHC 28 
A1JHC H9  H8  H  0 1 N N N N N N -11.440 -15.832 6.979  3.300  -0.173 -1.540 H9  A1JHC 29 
A1JHC H10 H9  H  0 1 N N N N N N -14.799 -14.212 7.984  -0.426 -2.295 -0.231 H10 A1JHC 30 
A1JHC H1  H10 H  0 1 N N N N N N -18.448 -16.197 13.047 -6.643 -0.026 -0.445 H1  A1JHC 31 
A1JHC H2  H11 H  0 1 N N N N N N -16.538 -16.359 14.454 -5.908 2.119  0.118  H2  A1JHC 32 
# 
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 
A1JHC CL1 C11 SING N N 1  
A1JHC C11 C10 DOUB Y N 2  
A1JHC C11 C12 SING Y N 3  
A1JHC C10 C9  SING Y N 4  
A1JHC C12 C7  DOUB Y N 5  
A1JHC C9  C8  DOUB Y N 6  
A1JHC C7  C8  SING Y N 7  
A1JHC C7  C6  SING N N 8  
A1JHC C13 C14 DOUB Y N 9  
A1JHC C13 C5  SING Y N 10 
A1JHC O3  C6  SING N N 11 
A1JHC O3  C5  SING N N 12 
A1JHC C14 C15 SING Y N 13 
A1JHC C5  C4  DOUB Y N 14 
A1JHC O1  C1  DOUB N N 15 
A1JHC C15 C1  SING N N 16 
A1JHC C15 C3  DOUB Y N 17 
A1JHC C4  C3  SING Y N 18 
A1JHC C1  N1  SING N N 19 
A1JHC C3  C2  SING N N 20 
A1JHC N1  N2  SING N N 21 
A1JHC C2  N2  SING N N 22 
A1JHC C2  O2  DOUB N N 23 
A1JHC C4  H3  SING N N 24 
A1JHC C14 H11 SING N N 25 
A1JHC C6  H5  SING N N 26 
A1JHC C6  H4  SING N N 27 
A1JHC C8  H6  SING N N 28 
A1JHC C9  H7  SING N N 29 
A1JHC C10 H8  SING N N 30 
A1JHC C12 H9  SING N N 31 
A1JHC C13 H10 SING N N 32 
A1JHC N1  H1  SING N N 33 
A1JHC N2  H2  SING N N 34 
# 
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 
A1JHC InChI            InChI                1.06  "InChI=1S/C15H11ClN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2,(H,17,19)(H,18,20)" 
A1JHC InChIKey         InChI                1.06  SEISNDDCVIFKTB-UHFFFAOYSA-N                                                                                          
A1JHC SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1"                                                                               
A1JHC SMILES           CACTVS               3.385 "Clc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1"                                                                               
A1JHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)COc2ccc3c(c2)C(=O)NNC3=O"                                                                             
A1JHC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)COc2ccc3c(c2)C(=O)NNC3=O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JHC 
_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-[(3-chlorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-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 
A1JHC "Create component" 2025-06-17 PDBE 
A1JHC "Initial release"  2025-09-17 RCSB 
# 
