data_A1JGV
# 
_chem_comp.id                                    A1JGV 
_chem_comp.name                                  "1-[[3,4-bis(fluoranyl)phenyl]methyl]-3-(5-bromanylpyridin-3-yl)imidazolidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 Br F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-12 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        382.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGV 
_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        9RJR 
_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 
A1JGV C10  C1  C  0 1 Y N N N N N -23.251 -2.258 -31.289 5.315  0.306  -0.391 C10  A1JGV 1  
A1JGV C17  C2  C  0 1 Y N N N N N -18.764 -5.315 -26.005 -1.823 -1.239 -0.229 C17  A1JGV 2  
A1JGV C21  C3  C  0 1 Y N N N N N -16.177 -5.515 -25.288 -4.342 -0.779 -1.156 C21  A1JGV 3  
A1JGV O01  O1  O  0 1 N N N N N N -21.479 -5.189 -24.461 -0.300 -3.653 -0.567 O01  A1JGV 4  
A1JGV C02  C4  C  0 1 N N N N N N -21.361 -5.251 -25.659 0.117  -2.680 0.025  C02  A1JGV 5  
A1JGV C03  C5  C  0 1 N N N N N N -22.481 -5.286 -26.663 1.472  -2.522 0.686  C03  A1JGV 6  
A1JGV N04  N1  N  0 1 N N N N N N -21.898 -5.323 -28.007 1.429  -1.157 1.240  N04  A1JGV 7  
A1JGV C05  C6  C  0 1 N N N N N N -22.668 -5.463 -29.233 2.492  -0.483 1.990  C05  A1JGV 8  
A1JGV C06  C7  C  0 1 Y N N N N N -23.241 -4.325 -30.092 3.389  0.258  1.032  C06  A1JGV 9  
A1JGV C07  C8  C  0 1 Y N N N N N -24.499 -4.572 -30.645 3.109  1.570  0.699  C07  A1JGV 10 
A1JGV C08  C9  C  0 1 Y N N N N N -25.143 -3.675 -31.484 3.924  2.249  -0.188 C08  A1JGV 11 
A1JGV C09  C10 C  0 1 Y N N N N N -22.603 -3.155 -30.431 4.491  -0.375 0.488  C09  A1JGV 12 
A1JGV F11  F1  F  0 1 N N N N N N -22.657 -1.090 -31.620 6.393  -0.312 -0.924 F11  A1JGV 13 
A1JGV C12  C11 C  0 1 Y N N N N N -24.510 -2.511 -31.815 5.031  1.620  -0.730 C12  A1JGV 14 
A1JGV F13  F2  F  0 1 N N N N N N -25.151 -1.639 -32.636 5.834  2.287  -1.588 F13  A1JGV 15 
A1JGV C14  C12 C  0 1 N N N N N N -20.413 -5.368 -27.891 0.223  -0.651 0.924  C14  A1JGV 16 
A1JGV O15  O2  O  0 1 N N N N N N -19.571 -5.411 -28.780 -0.142 0.466  1.233  O15  A1JGV 17 
A1JGV N16  N2  N  0 1 N N N N N N -20.128 -5.289 -26.445 -0.526 -1.513 0.227  N16  A1JGV 18 
A1JGV C18  C13 C  0 1 Y N N N N N -18.261 -6.567 -25.763 -2.463 -0.057 0.131  C18  A1JGV 19 
A1JGV C19  C14 C  0 1 Y N N N N N -16.926 -6.679 -25.395 -3.746 0.170  -0.345 C19  A1JGV 20 
A1JGV BR20 BR1 BR 0 0 N N N N N N -16.171 -8.458 -25.012 -4.668 1.757  0.108  BR20 A1JGV 21 
A1JGV N22  N3  N  0 1 Y N N N N N -16.658 -4.346 -25.585 -3.705 -1.887 -1.483 N22  A1JGV 22 
A1JGV C23  C15 C  0 1 Y N N N N N -17.935 -4.226 -25.918 -2.486 -2.140 -1.051 C23  A1JGV 23 
A1JGV H211 H1  H  0 0 N N N N N N -15.155 -5.584 -24.945 -5.340 -0.608 -1.530 H211 A1JGV 24 
A1JGV H031 H2  H  0 0 N N N N N N -23.106 -4.387 -26.554 1.598  -3.255 1.482  H031 A1JGV 25 
A1JGV H032 H3  H  0 0 N N N N N N -23.097 -6.183 -26.501 2.270  -2.614 -0.050 H032 A1JGV 26 
A1JGV H052 H4  H  0 0 N N N N N N -23.538 -6.076 -28.955 2.050  0.222  2.693  H052 A1JGV 27 
A1JGV H051 H5  H  0 0 N N N N N N -22.019 -6.035 -29.913 3.077  -1.223 2.536  H051 A1JGV 28 
A1JGV H071 H6  H  0 0 N N N N N N -24.993 -5.503 -30.409 2.247  2.062  1.125  H071 A1JGV 29 
A1JGV H081 H7  H  0 0 N N N N N N -26.128 -3.893 -31.869 3.704  3.274  -0.447 H081 A1JGV 30 
A1JGV H091 H8  H  0 0 N N N N N N -21.620 -2.932 -30.043 4.709  -1.400 0.748  H091 A1JGV 31 
A1JGV H181 H9  H  0 0 N N N N N N -18.886 -7.443 -25.856 -1.973 0.666  0.767  H181 A1JGV 32 
A1JGV H231 H10 H  0 0 N N N N N N -18.334 -3.244 -26.126 -1.997 -3.059 -1.341 H231 A1JGV 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 
A1JGV C02  O01  DOUB N N 1  
A1JGV N04  C03  SING N N 2  
A1JGV C06  C05  SING N N 3  
A1JGV C08  C07  SING Y N 4  
A1JGV C07  C06  DOUB Y N 5  
A1JGV C09  C06  SING Y N 6  
A1JGV C10  C09  DOUB Y N 7  
A1JGV F11  C10  SING N N 8  
A1JGV C12  C10  SING Y N 9  
A1JGV F13  C12  SING N N 10 
A1JGV C05  N04  SING N N 11 
A1JGV C14  N04  SING N N 12 
A1JGV O15  C14  DOUB N N 13 
A1JGV C03  C02  SING N N 14 
A1JGV N16  C02  SING N N 15 
A1JGV C17  N16  SING N N 16 
A1JGV C18  C17  DOUB Y N 17 
A1JGV C19  C18  SING Y N 18 
A1JGV BR20 C19  SING N N 19 
A1JGV C21  C19  DOUB Y N 20 
A1JGV N22  C21  SING Y N 21 
A1JGV C23  N22  DOUB Y N 22 
A1JGV C08  C12  DOUB Y N 23 
A1JGV C14  N16  SING N N 24 
A1JGV C17  C23  SING Y N 25 
A1JGV C21  H211 SING N N 26 
A1JGV C03  H031 SING N N 27 
A1JGV C03  H032 SING N N 28 
A1JGV C05  H052 SING N N 29 
A1JGV C05  H051 SING N N 30 
A1JGV C07  H071 SING N N 31 
A1JGV C08  H081 SING N N 32 
A1JGV C09  H091 SING N N 33 
A1JGV C18  H181 SING N N 34 
A1JGV C23  H231 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 
A1JGV InChI            InChI                1.06  "InChI=1S/C15H10BrF2N3O2/c16-10-4-11(6-19-5-10)21-14(22)8-20(15(21)23)7-9-1-2-12(17)13(18)3-9/h1-6H,7-8H2" 
A1JGV InChIKey         InChI                1.06  ZDYFOKFBXSALJG-UHFFFAOYSA-N                                                                                
A1JGV SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(CN2CC(=O)N(C2=O)c3cncc(Br)c3)cc1F"                                                                 
A1JGV SMILES           CACTVS               3.385 "Fc1ccc(CN2CC(=O)N(C2=O)c3cncc(Br)c3)cc1F"                                                                 
A1JGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CN2CC(=O)N(C2=O)c3cc(cnc3)Br)F)F"                                                               
A1JGV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CN2CC(=O)N(C2=O)c3cc(cnc3)Br)F)F"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JGV 
_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        "1-[[3,4-bis(fluoranyl)phenyl]methyl]-3-(5-bromanylpyridin-3-yl)imidazolidine-2,4-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 
A1JGV "Create component" 2025-06-12 PDBE 
A1JGV "Initial release"  2025-07-09 RCSB 
# 
