data_A1JKZ
# 
_chem_comp.id                                    A1JKZ 
_chem_comp.name                                  "2-[[3-(7-bromanyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 Br N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-18 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        483.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKZ 
_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        9S1N 
_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 
A1JKZ C1  C1  C  0 1 Y N N N N N 15.557 2.163  19.472 -5.631 -2.397 0.405  C1  A1JKZ 1  
A1JKZ C2  C2  C  0 1 Y N N N N N 14.446 1.409  19.094 -6.221 -2.522 -0.855 C2  A1JKZ 2  
A1JKZ C3  C3  C  0 1 Y N N N N N 13.501 1.946  18.237 -6.156 -1.472 -1.745 C3  A1JKZ 3  
A1JKZ C7  C4  C  0 1 N N N N N N 14.229 7.064  15.853 -3.298 3.200  -0.510 C7  A1JKZ 4  
A1JKZ C8  C5  C  0 1 Y N N N N N 13.792 8.100  16.836 -1.959 2.946  0.133  C8  A1JKZ 5  
A1JKZ C9  C6  C  0 1 Y N N N N N 13.495 9.413  18.421 0.108  2.641  0.492  C9  A1JKZ 6  
A1JKZ C10 C7  C  0 1 N N N N N N 12.773 11.023 20.114 2.139  2.240  1.588  C10 A1JKZ 7  
A1JKZ C11 C8  C  0 1 N N N N N N 11.634 10.347 20.875 3.641  2.526  1.488  C11 A1JKZ 8  
A1JKZ C12 C9  C  0 1 Y N N N N N 12.012 9.842  22.249 4.324  1.292  0.937  C12 A1JKZ 9  
A1JKZ C13 C10 C  0 1 Y N N N N N 11.404 10.375 23.383 5.150  0.541  1.752  C13 A1JKZ 10 
A1JKZ C14 C11 C  0 1 Y N N N N N 11.759 9.947  24.650 5.772  -0.585 1.245  C14 A1JKZ 11 
A1JKZ C15 C12 C  0 1 Y N N N N N 12.706 8.956  24.773 5.566  -0.956 -0.072 C15 A1JKZ 12 
A1JKZ C16 C13 C  0 1 Y N N N N N 13.335 8.419  23.676 4.738  -0.200 -0.884 C16 A1JKZ 13 
A1JKZ C19 C14 C  0 1 N N N N N N 14.540 9.329  20.573 1.771  1.578  -0.768 C19 A1JKZ 14 
A1JKZ C20 C15 C  0 1 N N N N N N 14.891 5.449  17.618 -4.225 1.104  0.262  C20 A1JKZ 15 
A1JKZ C21 C16 C  0 1 Y N N N N N 14.737 4.021  18.117 -4.929 -0.161 -0.155 C21 A1JKZ 16 
A1JKZ C22 C17 C  0 1 Y N N N N N 15.665 3.482  19.014 -4.986 -1.209 0.747  C22 A1JKZ 17 
A1JKZ BR  BR1 BR 0 0 N N N N N N 13.212 8.351  26.496 6.417  -2.497 -0.763 BR  A1JKZ 18 
A1JKZ C17 C18 C  0 1 Y N N N N N 12.959 8.816  22.399 4.120  0.924  -0.371 C17 A1JKZ 19 
A1JKZ C18 C19 C  0 1 N N N N N N 13.733 8.231  21.250 3.213  1.754  -1.256 C18 A1JKZ 20 
A1JKZ N3  N1  N  0 1 N N N N N N 13.749 10.061 19.579 1.478  2.497  0.319  N3  A1JKZ 21 
A1JKZ N1  N2  N  0 1 Y N N N N N 12.432 9.670  17.630 -0.543 2.564  1.622  N1  A1JKZ 22 
A1JKZ O2  O1  O  0 1 Y N N N N N 12.630 8.716  16.575 -1.729 2.735  1.433  O2  A1JKZ 23 
A1JKZ N2  N3  N  0 1 Y N N N N N 14.336 8.452  17.949 -0.801 2.886  -0.477 N2  A1JKZ 24 
A1JKZ N   N4  N  0 1 N N N N N N 14.122 5.698  16.386 -3.899 1.921  -0.910 N   A1JKZ 25 
A1JKZ C6  C20 C  0 1 N N N N N N 12.716 5.295  16.577 -5.101 2.138  -1.730 C6  A1JKZ 26 
A1JKZ C5  C21 C  0 1 N N N N N N 12.592 3.797  16.781 -5.466 0.821  -2.415 C5  A1JKZ 27 
A1JKZ C4  C22 C  0 1 Y N N N N N 13.621 3.248  17.743 -5.511 -0.293 -1.400 C4  A1JKZ 28 
A1JKZ C   C23 C  0 1 N N N N N N 16.607 1.589  20.369 -5.696 -3.513 1.370  C   A1JKZ 29 
A1JKZ O1  O2  O  0 1 N N N N N N 16.984 0.406  20.289 -5.182 -3.399 2.465  O1  A1JKZ 30 
A1JKZ O   O3  O  0 1 N N N N N N 17.134 2.431  21.215 -6.326 -4.656 1.037  O   A1JKZ 31 
A1JKZ H1  H1  H  0 1 N N N N N N 14.323 0.404  19.471 -6.724 -3.437 -1.130 H1  A1JKZ 32 
A1JKZ H2  H2  H  0 1 N N N N N N 12.652 1.346  17.944 -6.611 -1.569 -2.720 H2  A1JKZ 33 
A1JKZ H7  H3  H  0 1 N N N N N N 15.278 7.255  15.582 -3.953 3.703  0.202  H7  A1JKZ 34 
A1JKZ H8  H4  H  0 1 N N N N N N 13.598 7.142  14.955 -3.165 3.830  -1.389 H8  A1JKZ 35 
A1JKZ H10 H5  H  0 1 N N N N N N 13.294 11.709 20.798 1.990  1.196  1.864  H10 A1JKZ 36 
A1JKZ H9  H6  H  0 1 N N N N N N 12.346 11.594 19.276 1.702  2.880  2.355  H9  A1JKZ 37 
A1JKZ H11 H7  H  0 1 N N N N N N 10.817 11.075 20.989 3.810  3.370  0.820  H11 A1JKZ 38 
A1JKZ H12 H8  H  0 1 N N N N N N 11.282 9.492  20.279 4.037  2.755  2.477  H12 A1JKZ 39 
A1JKZ H13 H9  H  0 1 N N N N N N 10.644 11.134 23.272 5.310  0.833  2.780  H13 A1JKZ 40 
A1JKZ H14 H10 H  0 1 N N N N N N 11.301 10.382 25.526 6.419  -1.176 1.877  H14 A1JKZ 41 
A1JKZ H15 H11 H  0 1 N N N N N N 14.121 7.689  23.806 4.576  -0.488 -1.913 H15 A1JKZ 42 
A1JKZ H18 H12 H  0 1 N N N N N N 14.889 10.037 21.339 1.087  1.770  -1.594 H18 A1JKZ 43 
A1JKZ H19 H13 H  0 1 N N N N N N 15.407 8.874  20.071 1.634  0.555  -0.419 H19 A1JKZ 44 
A1JKZ H20 H14 H  0 1 N N N N N N 15.955 5.640  17.415 -4.873 1.673  0.929  H20 A1JKZ 45 
A1JKZ H21 H15 H  0 1 N N N N N N 14.538 6.137  18.400 -3.305 0.846  0.788  H21 A1JKZ 46 
A1JKZ H22 H16 H  0 1 N N N N N N 16.483 4.096  19.361 -4.529 -1.107 1.720  H22 A1JKZ 47 
A1JKZ H16 H17 H  0 1 N N N N N N 14.414 7.453  21.625 3.296  1.414  -2.288 H16 A1JKZ 48 
A1JKZ H17 H18 H  0 1 N N N N N N 13.035 7.788  20.525 3.497  2.805  -1.191 H17 A1JKZ 49 
A1JKZ H5  H20 H  0 1 N N N N N N 12.137 5.584  15.688 -5.925 2.459  -1.093 H5  A1JKZ 50 
A1JKZ H6  H21 H  0 1 N N N N N N 12.313 5.811  17.461 -4.899 2.902  -2.481 H6  A1JKZ 51 
A1JKZ H3  H22 H  0 1 N N N N N N 12.719 3.298  15.809 -6.443 0.919  -2.890 H3  A1JKZ 52 
A1JKZ H4  H23 H  0 1 N N N N N N 11.589 3.578  17.177 -4.719 0.589  -3.174 H4  A1JKZ 53 
A1JKZ H   H24 H  0 1 N N N N N N 17.811 1.993  21.718 -6.342 -5.358 1.702  H   A1JKZ 54 
# 
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 
A1JKZ O   C   SING N N 1  
A1JKZ O1  C   DOUB N N 2  
A1JKZ C   C1  SING N N 3  
A1JKZ C1  C2  DOUB Y N 4  
A1JKZ C2  C3  SING Y N 5  
A1JKZ C3  C4  DOUB Y N 6  
A1JKZ C4  C5  SING N N 7  
A1JKZ C5  C6  SING N N 8  
A1JKZ C6  N   SING N N 9  
A1JKZ N   C7  SING N N 10 
A1JKZ C7  C8  SING N N 11 
A1JKZ C8  O2  SING Y N 12 
A1JKZ O2  N1  SING Y N 13 
A1JKZ N1  C9  DOUB Y N 14 
A1JKZ N2  C9  SING Y N 15 
A1JKZ C8  N2  DOUB Y N 16 
A1JKZ C9  N3  SING N N 17 
A1JKZ N3  C10 SING N N 18 
A1JKZ C10 C11 SING N N 19 
A1JKZ C11 C12 SING N N 20 
A1JKZ C12 C13 DOUB Y N 21 
A1JKZ C13 C14 SING Y N 22 
A1JKZ C14 C15 DOUB Y N 23 
A1JKZ C15 BR  SING N N 24 
A1JKZ C16 C15 SING Y N 25 
A1JKZ C17 C16 DOUB Y N 26 
A1JKZ C12 C17 SING Y N 27 
A1JKZ C18 C17 SING N N 28 
A1JKZ C19 C18 SING N N 29 
A1JKZ N3  C19 SING N N 30 
A1JKZ C20 N   SING N N 31 
A1JKZ C21 C20 SING N N 32 
A1JKZ C4  C21 SING Y N 33 
A1JKZ C22 C21 DOUB Y N 34 
A1JKZ C1  C22 SING Y N 35 
A1JKZ C2  H1  SING N N 36 
A1JKZ C3  H2  SING N N 37 
A1JKZ C7  H7  SING N N 38 
A1JKZ C7  H8  SING N N 39 
A1JKZ C10 H10 SING N N 40 
A1JKZ C10 H9  SING N N 41 
A1JKZ C11 H11 SING N N 42 
A1JKZ C11 H12 SING N N 43 
A1JKZ C13 H13 SING N N 44 
A1JKZ C14 H14 SING N N 45 
A1JKZ C16 H15 SING N N 46 
A1JKZ C19 H18 SING N N 47 
A1JKZ C19 H19 SING N N 48 
A1JKZ C20 H20 SING N N 49 
A1JKZ C20 H21 SING N N 50 
A1JKZ C22 H22 SING N N 51 
A1JKZ C18 H16 SING N N 52 
A1JKZ C18 H17 SING N N 53 
A1JKZ C6  H5  SING N N 54 
A1JKZ C6  H6  SING N N 55 
A1JKZ C5  H3  SING N N 56 
A1JKZ C5  H4  SING N N 57 
A1JKZ O   H   SING N N 58 
# 
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 
A1JKZ InChI            InChI                1.06  "InChI=1S/C23H23BrN4O3/c24-20-4-3-15-6-9-28(10-7-17(15)12-20)23-25-21(31-26-23)14-27-8-5-16-1-2-18(22(29)30)11-19(16)13-27/h1-4,11-12H,5-10,13-14H2,(H,29,30)" 
A1JKZ InChIKey         InChI                1.06  LMIHZOOKIJYEAW-UHFFFAOYSA-N                                                                                                                                    
A1JKZ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2CCN(Cc3onc(n3)N4CCc5ccc(Br)cc5CC4)Cc2c1"                                                                                                          
A1JKZ SMILES           CACTVS               3.385 "OC(=O)c1ccc2CCN(Cc3onc(n3)N4CCc5ccc(Br)cc5CC4)Cc2c1"                                                                                                          
A1JKZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)CN(CC2)Cc3nc(no3)N4CCc5ccc(cc5CC4)Br"                                                                                                        
A1JKZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)CN(CC2)Cc3nc(no3)N4CCc5ccc(cc5CC4)Br"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JKZ 
_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        "2-[[3-(7-bromanyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JKZ "Create component" 2025-07-18 PDBE 
A1JKZ "Initial release"  2025-12-24 RCSB 
# 
