data_A1JPQ
# 
_chem_comp.id                                    A1JPQ 
_chem_comp.name                                  "~{N}-[(~{S})-[3-[[(6~{R})-3-bromanyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 Br N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-22 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        503.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JPQ 
_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        9SQI 
_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 
A1JPQ C1   C1  C  0 1 Y N N N N N -23.929 5.070 -23.756 -0.907 -2.288 0.278  C1   A1JPQ 1  
A1JPQ C3   C2  C  0 1 N N N N N N -25.121 5.889 -24.179 -2.179 -3.030 -0.042 C3   A1JPQ 2  
A1JPQ O2   O1  O  0 1 N N N N N N -18.898 3.600 -24.652 4.170  0.416  -1.854 O2   A1JPQ 3  
A1JPQ C13  C3  C  0 1 N N N N N N -25.507 4.617 -26.320 -3.568 -0.965 0.199  C13  A1JPQ 4  
A1JPQ C14  C4  C  0 1 N N N N N N -17.789 4.602 -27.644 5.825  3.000  -2.349 C14  A1JPQ 5  
A1JPQ C15  C5  C  0 1 Y N N N N N -17.519 5.603 -26.574 5.042  3.195  -1.076 C15  A1JPQ 6  
A1JPQ C19  C6  C  0 1 Y N N N N N -17.922 5.629 -25.163 4.111  2.261  -0.416 C19  A1JPQ 7  
A1JPQ C20  C7  C  0 1 N N N N N N -18.832 4.768 -24.406 3.711  0.897  -0.838 C20  A1JPQ 8  
A1JPQ C22  C8  C  0 1 N N S N N N -20.479 4.567 -22.645 2.441  -1.157 -0.510 C22  A1JPQ 9  
A1JPQ C23  C9  C  0 1 N N N N N N -20.352 4.945 -21.156 3.468  -2.170 -0.001 C23  A1JPQ 10 
A1JPQ C24  C10 C  0 1 N N N N N N -18.882 5.006 -20.637 3.533  -2.108 1.526  C24  A1JPQ 11 
A1JPQ C25  C11 C  0 1 N N N N N N -18.761 5.242 -19.119 4.561  -3.121 2.035  C25  A1JPQ 12 
A1JPQ C26  C12 C  0 1 N N N N N N -19.875 4.548 -18.292 5.936  -2.790 1.452  C26  A1JPQ 13 
A1JPQ C27  C13 C  0 1 N N N N N N -21.300 4.864 -18.789 5.871  -2.852 -0.075 C27  A1JPQ 14 
A1JPQ C28  C14 C  0 1 N N N N N N -21.431 4.333 -20.240 4.844  -1.839 -0.584 C28  A1JPQ 15 
A1JPQ C29  C15 C  0 1 Y N N N N N -21.895 4.600 -23.126 1.087  -1.483 0.064  C29  A1JPQ 16 
A1JPQ C4   C16 C  0 1 N N R N N N -26.116 4.967 -24.932 -3.153 -2.090 -0.755 C4   A1JPQ 17 
A1JPQ C5   C17 C  0 1 N N N N N N -27.463 5.744 -25.127 -4.394 -2.875 -1.191 C5   A1JPQ 18 
A1JPQ C6   C18 C  0 1 N N N N N N -28.520 4.783 -25.746 -5.253 -1.994 -2.107 C6   A1JPQ 19 
A1JPQ C7   C19 C  0 1 Y N N N N N -27.879 4.085 -26.935 -5.429 -0.650 -1.440 C7   A1JPQ 20 
A1JPQ N8   N1  N  0 1 Y N N N N N -28.495 3.472 -27.866 -6.302 0.268  -1.732 N8   A1JPQ 21 
A1JPQ C9   C20 C  0 1 Y N N N N N -27.542 3.000 -28.844 -6.135 1.316  -0.908 C9   A1JPQ 22 
A1JPQ C10  C21 C  0 1 Y N N N N N -26.363 3.324 -28.263 -5.113 1.032  -0.073 C10  A1JPQ 23 
A1JPQ BR11 BR1 BR 0 0 N N N N N N -24.648 3.049 -29.024 -4.435 2.143  1.299  BR11 A1JPQ 24 
A1JPQ N12  N2  N  0 1 Y N N N N N -26.577 4.028 -27.154 -4.665 -0.208 -0.408 N12  A1JPQ 25 
A1JPQ N16  N3  N  0 1 Y N N N N N -16.745 6.577 -26.834 5.024  4.230  -0.280 N16  A1JPQ 26 
A1JPQ O17  O2  O  0 1 Y N N N N N -16.732 7.276 -25.596 4.274  4.019  0.644  O17  A1JPQ 27 
A1JPQ N18  N4  N  0 1 Y N N N N N -17.484 6.647 -24.585 3.724  2.942  0.642  N18  A1JPQ 28 
A1JPQ N21  N5  N  0 1 N N N N N N -19.550 5.346 -23.463 2.837  0.191  -0.094 N21  A1JPQ 29 
A1JPQ N30  N6  N  0 1 Y N N N N N -22.649 5.598 -23.526 0.158  -2.199 -0.517 N30  A1JPQ 30 
A1JPQ N31  N7  N  0 1 Y N N N N N -23.823 3.790 -23.547 -0.673 -1.622 1.378  N31  A1JPQ 31 
A1JPQ N32  N8  N  0 1 Y N N N N N -22.539 3.510 -23.139 0.622  -1.091 1.263  N32  A1JPQ 32 
A1JPQ H1   H1  H  0 1 N N N N N N -25.611 6.316 -23.291 -1.952 -3.878 -0.689 H1   A1JPQ 33 
A1JPQ H2   H2  H  0 1 N N N N N N -24.794 6.702 -24.844 -2.632 -3.390 0.882  H2   A1JPQ 34 
A1JPQ H3   H3  H  0 1 N N N N N N -25.120 5.529 -26.798 -3.900 -1.393 1.146  H3   A1JPQ 35 
A1JPQ H4   H4  H  0 1 N N N N N N -24.689 3.892 -26.196 -2.720 -0.303 0.375  H4   A1JPQ 36 
A1JPQ H5   H5  H  0 1 N N N N N N -17.239 4.881 -28.555 5.234  3.349  -3.196 H5   A1JPQ 37 
A1JPQ H6   H6  H  0 1 N N N N N N -17.460 3.608 -27.307 6.753  3.569  -2.295 H6   A1JPQ 38 
A1JPQ H7   H7  H  0 1 N N N N N N -18.867 4.578 -27.860 6.053  1.942  -2.477 H7   A1JPQ 39 
A1JPQ H8   H8  H  0 1 N N N N N N -20.155 3.518 -22.715 2.395  -1.202 -1.599 H8   A1JPQ 40 
A1JPQ H9   H9  H  0 1 N N N N N N -20.634 6.008 -21.164 3.174  -3.173 -0.312 H9   A1JPQ 41 
A1JPQ H10  H10 H  0 1 N N N N N N -18.390 4.052 -20.879 3.828  -1.105 1.836  H10  A1JPQ 42 
A1JPQ H11  H11 H  0 1 N N N N N N -18.366 5.827 -21.157 2.554  -2.343 1.941  H11  A1JPQ 43 
A1JPQ H12  H12 H  0 1 N N N N N N -17.787 4.856 -18.784 4.607  -3.076 3.123  H12  A1JPQ 44 
A1JPQ H13  H13 H  0 1 N N N N N N -18.811 6.325 -18.930 4.266  -4.123 1.725  H13  A1JPQ 45 
A1JPQ H14  H14 H  0 1 N N N N N N -19.721 3.460 -18.345 6.230  -1.787 1.762  H14  A1JPQ 46 
A1JPQ H15  H15 H  0 1 N N N N N N -19.790 4.879 -17.247 6.668  -3.511 1.814  H15  A1JPQ 47 
A1JPQ H16  H16 H  0 1 N N N N N N -22.039 4.369 -18.142 6.851  -2.617 -0.491 H16  A1JPQ 48 
A1JPQ H17  H17 H  0 1 N N N N N N -21.468 5.951 -18.773 5.577  -3.855 -0.386 H17  A1JPQ 49 
A1JPQ H18  H18 H  0 1 N N N N N N -22.425 4.597 -20.630 4.797  -1.884 -1.673 H18  A1JPQ 50 
A1JPQ H19  H19 H  0 1 N N N N N N -21.318 3.239 -20.233 5.138  -0.837 -0.274 H19  A1JPQ 51 
A1JPQ H20  H20 H  0 1 N N N N N N -26.293 4.048 -24.354 -2.668 -1.661 -1.632 H20  A1JPQ 52 
A1JPQ H21  H21 H  0 1 N N N N N N -27.822 6.109 -24.153 -4.087 -3.771 -1.731 H21  A1JPQ 53 
A1JPQ H22  H22 H  0 1 N N N N N N -27.302 6.598 -25.802 -4.972 -3.159 -0.312 H22  A1JPQ 54 
A1JPQ H23  H23 H  0 1 N N N N N N -28.831 4.038 -24.999 -4.754 -1.866 -3.067 H23  A1JPQ 55 
A1JPQ H24  H24 H  0 1 N N N N N N -29.397 5.357 -26.078 -6.227 -2.460 -2.257 H24  A1JPQ 56 
A1JPQ H25  H25 H  0 1 N N N N N N -27.723 2.515 -29.792 -6.716 2.226  -0.913 H25  A1JPQ 57 
A1JPQ H26  H26 H  0 1 N N N N N N -19.458 6.329 -23.305 2.470  0.574  0.718  H26  A1JPQ 58 
A1JPQ H27  H27 H  0 1 N N N N N N -22.180 2.609 -22.897 1.089  -0.548 1.918  H27  A1JPQ 59 
# 
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 
A1JPQ C1  C3   SING N N 1  
A1JPQ C1  N31  DOUB Y N 2  
A1JPQ C1  N30  SING Y N 3  
A1JPQ O2  C20  DOUB N N 4  
A1JPQ C3  C4   SING N N 5  
A1JPQ C4  C5   SING N N 6  
A1JPQ C4  C13  SING N N 7  
A1JPQ C5  C6   SING N N 8  
A1JPQ C6  C7   SING N N 9  
A1JPQ C7  N8   DOUB Y N 10 
A1JPQ C7  N12  SING Y N 11 
A1JPQ N8  C9   SING Y N 12 
A1JPQ C9  C10  DOUB Y N 13 
A1JPQ C10 BR11 SING N N 14 
A1JPQ C10 N12  SING Y N 15 
A1JPQ N12 C13  SING N N 16 
A1JPQ C14 C15  SING N N 17 
A1JPQ C15 C19  SING Y N 18 
A1JPQ C15 N16  DOUB Y N 19 
A1JPQ N16 O17  SING Y N 20 
A1JPQ O17 N18  SING Y N 21 
A1JPQ N18 C19  DOUB Y N 22 
A1JPQ C19 C20  SING N N 23 
A1JPQ C20 N21  SING N N 24 
A1JPQ N21 C22  SING N N 25 
A1JPQ C22 C29  SING N N 26 
A1JPQ C22 C23  SING N N 27 
A1JPQ C23 C28  SING N N 28 
A1JPQ C23 C24  SING N N 29 
A1JPQ C24 C25  SING N N 30 
A1JPQ C25 C26  SING N N 31 
A1JPQ C26 C27  SING N N 32 
A1JPQ C27 C28  SING N N 33 
A1JPQ C29 N32  SING Y N 34 
A1JPQ C29 N30  DOUB Y N 35 
A1JPQ N31 N32  SING Y N 36 
A1JPQ C3  H1   SING N N 37 
A1JPQ C3  H2   SING N N 38 
A1JPQ C13 H3   SING N N 39 
A1JPQ C13 H4   SING N N 40 
A1JPQ C14 H5   SING N N 41 
A1JPQ C14 H6   SING N N 42 
A1JPQ C14 H7   SING N N 43 
A1JPQ C22 H8   SING N N 44 
A1JPQ C23 H9   SING N N 45 
A1JPQ C24 H10  SING N N 46 
A1JPQ C24 H11  SING N N 47 
A1JPQ C25 H12  SING N N 48 
A1JPQ C25 H13  SING N N 49 
A1JPQ C26 H14  SING N N 50 
A1JPQ C26 H15  SING N N 51 
A1JPQ C27 H16  SING N N 52 
A1JPQ C27 H17  SING N N 53 
A1JPQ C28 H18  SING N N 54 
A1JPQ C28 H19  SING N N 55 
A1JPQ C4  H20  SING N N 56 
A1JPQ C5  H21  SING N N 57 
A1JPQ C5  H22  SING N N 58 
A1JPQ C6  H23  SING N N 59 
A1JPQ C6  H24  SING N N 60 
A1JPQ C9  H25  SING N N 61 
A1JPQ N21 H26  SING N N 62 
A1JPQ N32 H27  SING N N 63 
# 
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 
A1JPQ InChI            InChI                1.06  "InChI=1S/C21H27BrN8O2/c1-12-18(29-32-28-12)21(31)25-19(14-5-3-2-4-6-14)20-24-16(26-27-20)9-13-7-8-17-23-10-15(22)30(17)11-13/h10,13-14,19H,2-9,11H2,1H3,(H,25,31)(H,24,26,27)/t13-,19+/m1/s1" 
A1JPQ InChIKey         InChI                1.06  QIVXRFMQXXJDLC-YJYMSZOUSA-N                                                                                                                                                                    
A1JPQ SMILES_CANONICAL CACTVS               3.385 "Cc1nonc1C(=O)N[C@@H](C2CCCCC2)c3[nH]nc(C[C@H]4CCc5ncc(Br)n5C4)n3"                                                                                                                             
A1JPQ SMILES           CACTVS               3.385 "Cc1nonc1C(=O)N[CH](C2CCCCC2)c3[nH]nc(C[CH]4CCc5ncc(Br)n5C4)n3"                                                                                                                                
A1JPQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(non1)C(=O)N[C@H](c2[nH]nc(n2)C[C@H]3CCc4ncc(n4C3)Br)C5CCCCC5"                                                                                                                            
A1JPQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(non1)C(=O)NC(c2[nH]nc(n2)CC3CCc4ncc(n4C3)Br)C5CCCCC5"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JPQ 
_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        "~{N}-[(~{S})-[3-[[(6~{R})-3-bromanyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-1~{H}-1,2,4-triazol-5-yl]-cyclohexyl-methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JPQ "Create component" 2025-09-22 PDBE 
A1JPQ "Initial release"  2025-12-17 RCSB 
# 
