data_A1JHB
# 
_chem_comp.id                                    A1JHB 
_chem_comp.name                                  "6-[2-(2-fluorophenyl)ethoxy]-2,3-dihydrophthalazine-1,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 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                        300.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHB 
_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        9RLQ 
_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 
A1JHB C4  C1  C 0 1 Y N N N N N 8.670  14.214 -10.967 1.885  1.254  0.047  C4  A1JHB 1  
A1JHB C14 C2  C 0 1 Y N N N N N 7.931  13.891 -8.693  0.702  -0.847 0.150  C14 A1JHB 2  
A1JHB C5  C3  C 0 1 Y N N N N N 8.954  13.977 -9.658  0.692  0.542  0.106  C5  A1JHB 3  
A1JHB C6  C4  C 0 1 N N N N N N 10.620 13.148 -8.157  -1.680 0.417  0.184  C6  A1JHB 4  
A1JHB C11 C5  C 0 1 Y N N N N N 14.983 15.812 -7.343  -6.453 -1.035 0.380  C11 A1JHB 5  
A1JHB C7  C6  C 0 1 N N N N N N 12.066 12.810 -8.304  -2.903 1.336  0.193  C7  A1JHB 6  
A1JHB C8  C7  C 0 1 Y N N N N N 13.058 13.903 -7.976  -4.157 0.503  0.258  C8  A1JHB 7  
A1JHB C9  C8  C 0 1 Y N N N N N 13.325 14.228 -6.649  -4.811 0.330  1.463  C9  A1JHB 8  
A1JHB C10 C9  C 0 1 Y N N N N N 14.274 15.189 -6.338  -5.961 -0.434 1.523  C10 A1JHB 9  
A1JHB C12 C10 C 0 1 Y N N N N N 14.743 15.503 -8.664  -5.795 -0.872 -0.825 C12 A1JHB 10 
A1JHB C13 C11 C 0 1 Y N N N N N 13.794 14.553 -8.949  -4.646 -0.103 -0.887 C13 A1JHB 11 
A1JHB N1  N1  N 0 1 N N N N N N 4.715  14.673 -12.112 5.536  -0.822 -0.017 N1  A1JHB 12 
A1JHB N2  N2  N 0 1 N N N N N N 5.730  14.752 -13.089 5.530  0.573  -0.055 N2  A1JHB 13 
A1JHB C3  C12 C 0 1 Y N N N N N 7.343  14.375 -11.371 3.089  0.569  0.025  C3  A1JHB 14 
A1JHB C1  C13 C 0 1 N N N N N N 5.007  14.445 -10.794 4.398  -1.540 0.040  C1  A1JHB 15 
A1JHB C15 C14 C 0 1 Y N N N N N 6.639  14.033 -9.078  1.898  -1.539 0.123  C15 A1JHB 16 
A1JHB C16 C15 C 0 1 Y N N N N N 6.331  14.278 -10.416 3.097  -0.841 0.064  C16 A1JHB 17 
A1JHB C2  C16 C 0 1 N N N N N N 7.051  14.603 -12.733 4.384  1.282  -0.037 C2  A1JHB 18 
A1JHB F1  F1  F 0 1 N N N N N N 13.559 14.240 -10.246 -4.008 0.065  -2.066 F1  A1JHB 19 
A1JHB O1  O1  O 0 1 N N N N N N 4.086  14.372 -9.993  4.441  -2.755 0.072  O1  A1JHB 20 
A1JHB O2  O2  O 0 1 N N N N N N 7.948  14.694 -13.596 4.415  2.496  -0.071 O2  A1JHB 21 
A1JHB O3  O3  O 0 1 N N N N N N 10.265 13.850 -9.350  -0.491 1.208  0.122  O3  A1JHB 22 
A1JHB H3  H1  H 0 1 N N N N N N 9.468  14.277 -11.692 1.873  2.333  0.013  H3  A1JHB 23 
A1JHB H12 H2  H 0 1 N N N N N N 8.174  13.714 -7.656  -0.230 -1.389 0.196  H12 A1JHB 24 
A1JHB H4  H3  H 0 1 N N N N N N 10.463 13.786 -7.275  -1.670 -0.184 1.093  H4  A1JHB 25 
A1JHB H5  H4  H 0 1 N N N N N N 10.020 12.231 -8.058  -1.725 -0.239 -0.685 H5  A1JHB 26 
A1JHB H10 H5  H 0 1 N N N N N N 15.733 16.548 -7.093  -7.350 -1.635 0.429  H10 A1JHB 27 
A1JHB H6  H6  H 0 1 N N N N N N 12.278 11.958 -7.641  -2.858 1.993  1.062  H6  A1JHB 28 
A1JHB H7  H7  H 0 1 N N N N N N 12.233 12.511 -9.349  -2.913 1.937  -0.716 H7  A1JHB 29 
A1JHB H8  H8  H 0 1 N N N N N N 12.789 13.728 -5.856  -4.423 0.793  2.359  H8  A1JHB 30 
A1JHB H9  H9  H 0 1 N N N N N N 14.458 15.450 -5.306  -6.476 -0.561 2.464  H9  A1JHB 31 
A1JHB H11 H10 H 0 1 N N N N N N 15.288 15.996 -9.456  -6.177 -1.346 -1.717 H11 A1JHB 32 
A1JHB H1  H11 H 0 1 N N N N N N 3.761  14.786 -12.389 6.386  -1.289 -0.033 H1  A1JHB 33 
A1JHB H2  H12 H 0 1 N N N N N N 5.488  14.917 -14.045 6.376  1.046  -0.096 H2  A1JHB 34 
A1JHB H13 H13 H 0 1 N N N N N N 5.847  13.956 -8.348  1.900  -2.619 0.148  H13 A1JHB 35 
# 
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 
A1JHB O1  C1  DOUB N N 1  
A1JHB C1  N1  SING N N 2  
A1JHB N1  N2  SING N N 3  
A1JHB N2  C2  SING N N 4  
A1JHB C2  O2  DOUB N N 5  
A1JHB C2  C3  SING N N 6  
A1JHB C3  C4  DOUB Y N 7  
A1JHB C4  C5  SING Y N 8  
A1JHB C5  O3  SING N N 9  
A1JHB O3  C6  SING N N 10 
A1JHB C6  C7  SING N N 11 
A1JHB C7  C8  SING N N 12 
A1JHB C8  C9  DOUB Y N 13 
A1JHB C9  C10 SING Y N 14 
A1JHB C10 C11 DOUB Y N 15 
A1JHB C11 C12 SING Y N 16 
A1JHB C12 C13 DOUB Y N 17 
A1JHB C13 F1  SING N N 18 
A1JHB C5  C14 DOUB Y N 19 
A1JHB C14 C15 SING Y N 20 
A1JHB C15 C16 DOUB Y N 21 
A1JHB C1  C16 SING N N 22 
A1JHB C3  C16 SING Y N 23 
A1JHB C8  C13 SING Y N 24 
A1JHB C4  H3  SING N N 25 
A1JHB C14 H12 SING N N 26 
A1JHB C6  H4  SING N N 27 
A1JHB C6  H5  SING N N 28 
A1JHB C11 H10 SING N N 29 
A1JHB C7  H6  SING N N 30 
A1JHB C7  H7  SING N N 31 
A1JHB C9  H8  SING N N 32 
A1JHB C10 H9  SING N N 33 
A1JHB C12 H11 SING N N 34 
A1JHB N1  H1  SING N N 35 
A1JHB N2  H2  SING N N 36 
A1JHB C15 H13 SING N N 37 
# 
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 
A1JHB InChI            InChI                1.06  "InChI=1S/C16H13FN2O3/c17-14-4-2-1-3-10(14)7-8-22-11-5-6-12-13(9-11)16(21)19-18-15(12)20/h1-6,9H,7-8H2,(H,18,20)(H,19,21)" 
A1JHB InChIKey         InChI                1.06  YEMZLKBVSQOAOO-UHFFFAOYSA-N                                                                                                
A1JHB SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1CCOc2ccc3C(=O)NNC(=O)c3c2"                                                                                       
A1JHB SMILES           CACTVS               3.385 "Fc1ccccc1CCOc2ccc3C(=O)NNC(=O)c3c2"                                                                                       
A1JHB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CCOc2ccc3c(c2)C(=O)NNC3=O)F"                                                                                   
A1JHB SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CCOc2ccc3c(c2)C(=O)NNC3=O)F"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JHB 
_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-[2-(2-fluorophenyl)ethoxy]-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 
A1JHB "Create component" 2025-06-17 PDBE 
A1JHB "Initial release"  2025-09-17 RCSB 
# 
