data_8D2
# 
_chem_comp.id                                    8D2 
_chem_comp.name                                  "6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 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                     2021-10-08 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        284.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8D2 
_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        7PX6 
_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.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 
8D2 C4  C1  C 0 1 Y N N 13.729 14.742 10.739 -1.254 1.012  -0.001 C4  8D2 1  
8D2 C14 C2  C 0 1 Y N N 16.003 14.626 9.147  -1.893 -1.716 0.002  C14 8D2 2  
8D2 C5  C3  C 0 1 Y N N 13.630 14.418 9.411  -0.248 0.043  0.001  C5  8D2 3  
8D2 C6  C4  C 0 1 N N N 11.246 14.771 9.397  2.035  -0.615 0.002  C6  8D2 4  
8D2 C11 C5  C 0 1 Y N N 7.869  14.424 7.689  5.797  -0.260 0.003  C11 8D2 5  
8D2 C7  C6  C 0 1 Y N N 10.168 14.832 8.348  3.413  -0.005 0.002  C7  8D2 6  
8D2 C8  C7  C 0 1 Y N N 10.408 15.323 7.072  3.561  1.369  0.000  C8  8D2 7  
8D2 C9  C8  C 0 1 Y N N 9.395  15.356 6.123  4.825  1.929  -0.012 C9  8D2 8  
8D2 C10 C9  C 0 1 Y N N 8.134  14.913 6.440  5.943  1.115  -0.004 C10 8D2 9  
8D2 C12 C10 C 0 1 Y N N 8.878  14.407 8.620  4.532  -0.821 0.003  C12 8D2 10 
8D2 C13 C11 C 0 1 Y N N 14.785 14.330 8.614  -0.570 -1.307 0.002  C13 8D2 11 
8D2 N1  N1  N 0 1 N N N 17.441 15.651 12.328 -5.243 -0.117 -0.000 N1  8D2 12 
8D2 N2  N2  N 0 1 N N N 16.312 15.650 13.167 -4.964 1.079  0.003  N2  8D2 13 
8D2 C3  C12 C 0 1 Y N N 14.991 15.020 11.307 -2.577 0.612  -0.000 C3  8D2 14 
8D2 O1  O1  O 0 1 N N N 18.434 15.320 10.357 -4.689 -2.274 -0.007 O1  8D2 15 
8D2 C1  C13 C 0 1 N N N 17.389 15.296 11.026 -4.335 -1.112 -0.004 C1  8D2 16 
8D2 C2  C14 C 0 1 N N N 15.097 15.367 12.687 -3.707 1.566  0.003  C2  8D2 17 
8D2 O2  O2  O 0 1 N N N 14.126 15.397 13.473 -3.507 2.764  0.006  O2  8D2 18 
8D2 O3  O3  O 0 1 N N N 12.427 14.143 8.820  1.054  0.425  0.001  O3  8D2 19 
8D2 F1  F1  F 0 1 N N N 8.590  13.948 9.862  4.388  -2.165 0.004  F1  8D2 20 
8D2 C15 C15 C 0 1 Y N N 16.124 14.967 10.492 -2.901 -0.763 -0.004 C15 8D2 21 
8D2 H1  H1  H 0 1 N N N 12.841 14.785 11.352 -1.001 2.062  0.002  H1  8D2 22 
8D2 H2  H2  H 0 1 N N N 16.883 14.596 8.521  -2.138 -2.768 0.008  H2  8D2 23 
8D2 H3  H3  H 0 1 N N N 11.495 15.789 9.731  1.911  -1.233 -0.887 H3  8D2 24 
8D2 H4  H4  H 0 1 N N N 10.894 14.179 10.255 1.910  -1.230 0.893  H4  8D2 25 
8D2 H5  H5  H 0 1 N N N 6.884  14.058 7.939  6.670  -0.895 0.004  H5  8D2 26 
8D2 H6  H6  H 0 1 N N N 11.393 15.683 6.815  2.689  2.006  -0.001 H6  8D2 27 
8D2 H7  H7  H 0 1 N N N 9.599  15.732 5.131  4.940  3.002  -0.018 H7  8D2 28 
8D2 H8  H8  H 0 1 N N N 7.349  14.951 5.700  6.930  1.553  -0.004 H8  8D2 29 
8D2 H9  H9  H 0 1 N N N 14.706 14.028 7.580  0.219  -2.045 0.003  H9  8D2 30 
# 
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 
8D2 C9  C10 DOUB Y N 1  
8D2 C9  C8  SING Y N 2  
8D2 C10 C11 SING Y N 3  
8D2 C8  C7  DOUB Y N 4  
8D2 C11 C12 DOUB Y N 5  
8D2 C7  C12 SING Y N 6  
8D2 C7  C6  SING N N 7  
8D2 C13 C14 SING Y N 8  
8D2 C13 C5  DOUB Y N 9  
8D2 C12 F1  SING N N 10 
8D2 O3  C6  SING N N 11 
8D2 O3  C5  SING N N 12 
8D2 C14 C15 DOUB Y N 13 
8D2 C5  C4  SING Y N 14 
8D2 O1  C1  DOUB N N 15 
8D2 C15 C1  SING N N 16 
8D2 C15 C3  SING Y N 17 
8D2 C4  C3  DOUB Y N 18 
8D2 C1  N1  SING N N 19 
8D2 C3  C2  SING N N 20 
8D2 N1  N2  DOUB N N 21 
8D2 C2  N2  SING N N 22 
8D2 C2  O2  DOUB N N 23 
8D2 C4  H1  SING N N 24 
8D2 C14 H2  SING N N 25 
8D2 C6  H3  SING N N 26 
8D2 C6  H4  SING N N 27 
8D2 C11 H5  SING N N 28 
8D2 C8  H6  SING N N 29 
8D2 C9  H7  SING N N 30 
8D2 C10 H8  SING N N 31 
8D2 C13 H9  SING N N 32 
# 
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 
8D2 InChI            InChI                1.06  "InChI=1S/C15H9FN2O3/c16-13-4-2-1-3-9(13)8-21-10-5-6-11-12(7-10)15(20)18-17-14(11)19/h1-7H,8H2" 
8D2 InChIKey         InChI                1.06  ZHASGVHVJZWXHL-UHFFFAOYSA-N                                                                     
8D2 SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1COc2ccc3C(=O)N=NC(=O)c3c2"                                                            
8D2 SMILES           CACTVS               3.385 "Fc1ccccc1COc2ccc3C(=O)N=NC(=O)c3c2"                                                            
8D2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)COc2ccc3c(c2)C(=O)N=NC3=O)F"                                                        
8D2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)COc2ccc3c(c2)C(=O)N=NC3=O)F"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           8D2 
_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-fluorophenyl)methoxy]phthalazine-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 
8D2 "Create component"  2021-10-08 PDBE 
8D2 "Initial release"   2022-05-11 RCSB 
8D2 "Modify descriptor" 2022-08-22 RCSB 
# 
