data_A1JHA
# 
_chem_comp.id                                    A1JHA 
_chem_comp.name                                  "6-[(3-fluorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 F 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                        286.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHA 
_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        9RLP 
_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 
A1JHA C4  C1  C 0 1 Y N N N N N -13.994 14.230 -10.719 -1.253 0.887  0.141  C4  A1JHA 1  
A1JHA C14 C2  C 0 1 Y N N N N N -16.275 13.994 -9.150  -2.103 -1.762 -0.120 C14 A1JHA 2  
A1JHA C5  C3  C 0 1 Y N N N N N -13.885 13.873 -9.406  -0.330 -0.153 0.114  C5  A1JHA 3  
A1JHA C6  C4  C 0 1 N N N N N N -11.508 14.248 -9.349  1.891  -0.995 0.181  C6  A1JHA 4  
A1JHA C11 C5  C 0 1 Y N N N N N -9.511  14.417 -6.171  5.336  0.268  -0.715 C11 A1JHA 5  
A1JHA C7  C6  C 0 1 Y N N N N N -10.364 14.162 -8.372  3.310  -0.503 0.305  C7  A1JHA 6  
A1JHA C8  C7  C 0 1 Y N N N N N -9.093  13.805 -8.788  3.889  -0.371 1.553  C8  A1JHA 7  
A1JHA C9  C8  C 0 1 Y N N N N N -8.050  13.737 -7.876  5.189  0.085  1.669  C9  A1JHA 8  
A1JHA C10 C9  C 0 1 Y N N N N N -8.251  14.054 -6.551  5.913  0.405  0.536  C10 A1JHA 9  
A1JHA C12 C10 C 0 1 Y N N N N N -10.572 14.478 -7.045  4.032  -0.183 -0.829 C12 A1JHA 10 
A1JHA C13 C11 C 0 1 Y N N N N N -15.051 13.753 -8.616  -0.757 -1.469 -0.016 C13 A1JHA 11 
A1JHA N1  N1  N 0 1 N N N N N N -17.776 14.979 -12.308 -5.354 0.028  -0.155 N1  A1JHA 12 
A1JHA N2  N2  N 0 1 N N N N N N -16.646 15.100 -13.134 -4.929 1.352  -0.031 N2  A1JHA 13 
A1JHA C3  C12 C 0 1 Y N N N N N -15.271 14.457 -11.288 -2.605 0.604  0.043  C3  A1JHA 14 
A1JHA O1  O1  O 0 1 N N N N N N -18.708 14.573 -10.315 -4.891 -2.141 -0.300 O1  A1JHA 15 
A1JHA C1  C13 C 0 1 N N N N N N -17.680 14.631 -10.998 -4.485 -1.001 -0.191 C1  A1JHA 16 
A1JHA C2  C14 C 0 1 N N N N N N -15.391 14.825 -12.654 -3.625 1.676  0.067  C2  A1JHA 17 
A1JHA O2  O2  O 0 1 N N N N N N -14.406 14.933 -13.411 -3.289 2.839  0.174  O2  A1JHA 18 
A1JHA O3  O3  O 0 1 N N N N N N -12.685 13.596 -8.808  0.996  0.119  0.215  O3  A1JHA 19 
A1JHA F1  F1  F 0 1 N N N N N N -9.744  14.723 -4.865  6.043  0.581  -1.823 F1  A1JHA 20 
A1JHA C15 C15 C 0 1 Y N N N N N -16.407 14.360 -10.480 -3.036 -0.734 -0.083 C15 A1JHA 21 
A1JHA H3  H1  H 0 1 N N N N N N -13.106 14.339 -11.324 -0.918 1.909  0.242  H3  A1JHA 22 
A1JHA H11 H2  H 0 1 N N N N N N -17.156 13.900 -8.532  -2.429 -2.787 -0.216 H11 A1JHA 23 
A1JHA H4  H3  H 0 1 N N N N N N -11.220 13.754 -10.289 1.773  -1.528 -0.763 H4  A1JHA 24 
A1JHA H5  H4  H 0 1 N N N N N N -11.738 15.306 -9.546  1.666  -1.667 1.009  H5  A1JHA 25 
A1JHA H6  H5  H 0 1 N N N N N N -8.912  13.578 -9.828  3.324  -0.621 2.439  H6  A1JHA 26 
A1JHA H7  H6  H 0 1 N N N N N N -7.069  13.432 -8.209  5.640  0.187  2.645  H7  A1JHA 27 
A1JHA H8  H7  H 0 1 N N N N N N -7.441  14.017 -5.838  6.929  0.761  0.627  H8  A1JHA 28 
A1JHA H9  H8  H 0 1 N N N N N N -11.552 14.769 -6.698  3.580  -0.286 -1.804 H9  A1JHA 29 
A1JHA H10 H9  H 0 1 N N N N N N -14.967 13.467 -7.578  -0.031 -2.269 -0.036 H10 A1JHA 30 
A1JHA H1  H10 H 0 1 N N N N N N -18.680 15.155 -12.697 -6.304 -0.156 -0.222 H1  A1JHA 31 
A1JHA H2  H11 H 0 1 N N N N N N -16.758 15.390 -14.084 -5.593 2.059  -0.010 H2  A1JHA 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 
A1JHA O1  C1  DOUB N N 1  
A1JHA C1  N1  SING N N 2  
A1JHA N1  N2  SING N N 3  
A1JHA N2  C2  SING N N 4  
A1JHA C2  O2  DOUB N N 5  
A1JHA C2  C3  SING N N 6  
A1JHA C3  C4  DOUB Y N 7  
A1JHA C4  C5  SING Y N 8  
A1JHA C5  O3  SING N N 9  
A1JHA O3  C6  SING N N 10 
A1JHA C6  C7  SING N N 11 
A1JHA C7  C8  DOUB Y N 12 
A1JHA C8  C9  SING Y N 13 
A1JHA C9  C10 DOUB Y N 14 
A1JHA C10 C11 SING Y N 15 
A1JHA C11 F1  SING N N 16 
A1JHA C11 C12 DOUB Y N 17 
A1JHA C5  C13 DOUB Y N 18 
A1JHA C13 C14 SING Y N 19 
A1JHA C14 C15 DOUB Y N 20 
A1JHA C1  C15 SING N N 21 
A1JHA C3  C15 SING Y N 22 
A1JHA C7  C12 SING Y N 23 
A1JHA C4  H3  SING N N 24 
A1JHA C14 H11 SING N N 25 
A1JHA C6  H4  SING N N 26 
A1JHA C6  H5  SING N N 27 
A1JHA C8  H6  SING N N 28 
A1JHA C9  H7  SING N N 29 
A1JHA C10 H8  SING N N 30 
A1JHA C12 H9  SING N N 31 
A1JHA C13 H10 SING N N 32 
A1JHA N1  H1  SING N N 33 
A1JHA 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 
A1JHA InChI            InChI                1.06  "InChI=1S/C15H11FN2O3/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)" 
A1JHA InChIKey         InChI                1.06  LEOOYIUKKYKHFE-UHFFFAOYSA-N                                                                                         
A1JHA SMILES_CANONICAL CACTVS               3.385 "Fc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1"                                                                               
A1JHA SMILES           CACTVS               3.385 "Fc1cccc(COc2ccc3C(=O)NNC(=O)c3c2)c1"                                                                               
A1JHA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)COc2ccc3c(c2)C(=O)NNC3=O"                                                                             
A1JHA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)COc2ccc3c(c2)C(=O)NNC3=O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JHA 
_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-fluorophenyl)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 
A1JHA "Create component" 2025-06-17 PDBE 
A1JHA "Initial release"  2025-09-17 RCSB 
# 
