data_A1JGU
# 
_chem_comp.id                                    A1JGU 
_chem_comp.name                                  "3-(5-bromanylpyridin-3-yl)-1-[(1~{R})-1-phenylethyl]imidazolidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Br 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                        360.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGU 
_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        9RJF 
_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 
A1JGU C10  C1  C  0 1 N N N N N N -22.186 -4.521 -26.458 -2.211 2.496  -0.137 C10  A1JGU 1  
A1JGU N12  N1  N  0 1 N N N N N N -19.893 -4.599 -26.519 -0.124 1.571  -0.072 N12  A1JGU 2  
A1JGU C13  C2  C  0 1 Y N N N N N -18.549 -4.670 -26.103 1.248  1.354  0.119  C13  A1JGU 3  
A1JGU C15  C3  C  0 1 Y N N N N N -16.810 -6.056 -25.508 3.166  -0.065 0.089  C15  A1JGU 4  
A1JGU C17  C4  C  0 1 Y N N N N N -16.009 -4.932 -25.363 3.921  1.013  0.513  C17  A1JGU 5  
A1JGU C21  C5  C  0 1 N N N N N N -20.314 -4.663 -27.958 -0.964 0.663  -0.581 C21  A1JGU 6  
A1JGU C01  C6  C  0 1 N N N N N N -22.886 -6.148 -29.211 -4.602 1.323  -1.207 C01  A1JGU 7  
A1JGU C02  C7  C  0 1 N N R N N N -22.761 -4.632 -28.962 -3.392 0.388  -1.164 C02  A1JGU 8  
A1JGU C03  C8  C  0 1 Y N N N N N -22.505 -3.710 -30.182 -3.688 -0.776 -0.254 C03  A1JGU 9  
A1JGU C04  C9  C  0 1 Y N N N N N -22.720 -2.338 -30.001 -3.688 -0.599 1.117  C04  A1JGU 10 
A1JGU C05  C10 C  0 1 Y N N N N N -22.516 -1.429 -31.037 -3.959 -1.667 1.952  C05  A1JGU 11 
A1JGU C06  C11 C  0 1 Y N N N N N -22.106 -1.898 -32.284 -4.231 -2.912 1.415  C06  A1JGU 12 
A1JGU C07  C12 C  0 1 Y N N N N N -21.900 -3.269 -32.485 -4.232 -3.089 0.044  C07  A1JGU 13 
A1JGU C08  C13 C  0 1 Y N N N N N -22.087 -4.179 -31.441 -3.966 -2.020 -0.791 C08  A1JGU 14 
A1JGU N09  N2  N  0 1 N N N N N N -21.776 -4.569 -27.878 -2.227 1.119  -0.659 N09  A1JGU 15 
A1JGU C11  C14 C  0 1 N N N N N N -20.978 -4.539 -25.579 -0.759 2.719  0.235  C11  A1JGU 16 
A1JGU C14  C15 C  0 1 Y N N N N N -18.138 -5.949 -25.884 1.804  0.100  -0.114 C14  A1JGU 17 
A1JGU BR16 BR1 BR 0 0 N N N N N N -16.127 -7.864 -25.225 3.981  -1.745 -0.212 BR16 A1JGU 18 
A1JGU N18  N3  N  0 1 Y N N N N N -16.435 -3.725 -25.582 3.364  2.191  0.719  N18  A1JGU 19 
A1JGU C19  C16 C  0 1 Y N N N N N -17.698 -3.568 -25.940 2.073  2.389  0.538  C19  A1JGU 20 
A1JGU O20  O1  O  0 1 N N N N N N -20.875 -4.474 -24.378 -0.270 3.722  0.709  O20  A1JGU 21 
A1JGU O22  O2  O  0 1 N N N N N N -19.603 -4.735 -28.950 -0.624 -0.450 -0.933 O22  A1JGU 22 
A1JGU H101 H1  H  0 0 N N N N N N -22.816 -5.394 -26.230 -2.523 3.202  -0.907 H101 A1JGU 23 
A1JGU H102 H2  H  0 0 N N N N N N -22.757 -3.599 -26.274 -2.852 2.581  0.741  H102 A1JGU 24 
A1JGU H171 H3  H  0 0 N N N N N N -14.983 -5.067 -25.053 4.982  0.891  0.672  H171 A1JGU 25 
A1JGU H013 H4  H  0 0 N N N N N N -23.065 -6.663 -28.256 -5.469 0.779  -1.583 H013 A1JGU 26 
A1JGU H011 H5  H  0 0 N N N N N N -23.727 -6.339 -29.894 -4.812 1.691  -0.203 H011 A1JGU 27 
A1JGU H012 H6  H  0 0 N N N N N N -21.955 -6.523 -29.661 -4.388 2.165  -1.865 H012 A1JGU 28 
A1JGU H021 H7  H  0 0 N N N N N N -23.724 -4.313 -28.538 -3.182 0.019  -2.169 H021 A1JGU 29 
A1JGU H041 H8  H  0 0 N N N N N N -23.051 -1.977 -29.038 -3.475 0.373  1.536  H041 A1JGU 30 
A1JGU H051 H9  H  0 0 N N N N N N -22.674 -0.373 -30.876 -3.959 -1.529 3.023  H051 A1JGU 31 
A1JGU H061 H10 H  0 0 N N N N N N -21.947 -1.204 -33.096 -4.443 -3.746 2.068  H061 A1JGU 32 
A1JGU H071 H11 H  0 0 N N N N N N -21.593 -3.626 -33.457 -4.444 -4.062 -0.374 H071 A1JGU 33 
A1JGU H081 H12 H  0 0 N N N N N N -21.912 -5.233 -31.599 -3.971 -2.157 -1.862 H081 A1JGU 34 
A1JGU H141 H13 H  0 0 N N N N N N -18.789 -6.803 -25.994 1.190  -0.725 -0.445 H141 A1JGU 35 
A1JGU H191 H14 H  0 0 N N N N N N -18.081 -2.573 -26.110 1.653  3.368  0.718  H191 A1JGU 36 
# 
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 
A1JGU C02  C01  SING N N 1  
A1JGU C04  C03  DOUB Y N 2  
A1JGU C05  C04  SING Y N 3  
A1JGU C06  C05  DOUB Y N 4  
A1JGU C07  C06  SING Y N 5  
A1JGU C08  C07  DOUB Y N 6  
A1JGU C03  C02  SING N N 7  
A1JGU N09  C02  SING N N 8  
A1JGU C11  C10  SING N N 9  
A1JGU C13  N12  SING N N 10 
A1JGU C14  C13  DOUB Y N 11 
A1JGU C15  C14  SING Y N 12 
A1JGU BR16 C15  SING N N 13 
A1JGU C17  C15  DOUB Y N 14 
A1JGU N18  C17  SING Y N 15 
A1JGU C19  N18  DOUB Y N 16 
A1JGU N12  C11  SING N N 17 
A1JGU O20  C11  DOUB N N 18 
A1JGU C10  N09  SING N N 19 
A1JGU C21  N09  SING N N 20 
A1JGU O22  C21  DOUB N N 21 
A1JGU C03  C08  SING Y N 22 
A1JGU N12  C21  SING N N 23 
A1JGU C13  C19  SING Y N 24 
A1JGU C10  H101 SING N N 25 
A1JGU C10  H102 SING N N 26 
A1JGU C17  H171 SING N N 27 
A1JGU C01  H013 SING N N 28 
A1JGU C01  H011 SING N N 29 
A1JGU C01  H012 SING N N 30 
A1JGU C02  H021 SING N N 31 
A1JGU C04  H041 SING N N 32 
A1JGU C05  H051 SING N N 33 
A1JGU C06  H061 SING N N 34 
A1JGU C07  H071 SING N N 35 
A1JGU C08  H081 SING N N 36 
A1JGU C14  H141 SING N N 37 
A1JGU C19  H191 SING N N 38 
# 
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 
A1JGU InChI            InChI                1.06  "InChI=1S/C16H14BrN3O2/c1-11(12-5-3-2-4-6-12)19-10-15(21)20(16(19)22)14-7-13(17)8-18-9-14/h2-9,11H,10H2,1H3/t11-/m1/s1" 
A1JGU InChIKey         InChI                1.06  QPEUGNNQMPQVEX-LLVKDONJSA-N                                                                                             
A1JGU SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N1CC(=O)N(C1=O)c2cncc(Br)c2)c3ccccc3"                                                                          
A1JGU SMILES           CACTVS               3.385 "C[CH](N1CC(=O)N(C1=O)c2cncc(Br)c2)c3ccccc3"                                                                            
A1JGU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccccc1)N2CC(=O)N(C2=O)c3cc(cnc3)Br"                                                                           
A1JGU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)N2CC(=O)N(C2=O)c3cc(cnc3)Br"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JGU 
_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        "3-(5-bromanylpyridin-3-yl)-1-[(1~{R})-1-phenylethyl]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 
A1JGU "Create component" 2025-06-12 PDBE 
A1JGU "Initial release"  2025-07-09 RCSB 
# 
