data_A1JPU
# 
_chem_comp.id                                    A1JPU 
_chem_comp.name                                  "~{N}-[(~{S})-[3-[[7-bromanyl-3-methyl-2,4-bis(oxidanylidene)quinazolin-1-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                               "C23 H25 Br N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-24 
_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                        557.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JPU 
_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        9SR8 
_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 
A1JPU C1   C1  C  0 1 N N N N N N -20.454 -7.796  -19.245 3.330  4.325  -2.058 C1   A1JPU 1  
A1JPU C3   C2  C  0 1 N N N N N N -19.480 -9.865  -18.427 2.778  2.740  -0.309 C3   A1JPU 2  
A1JPU C11  C3  C  0 1 Y N N N N N -20.031 -11.403 -13.812 4.802  -1.554 0.131  C11  A1JPU 3  
A1JPU C13  C4  C  0 1 Y N N N N N -20.767 -10.249 -13.507 5.586  -1.300 -0.985 C13  A1JPU 4  
A1JPU C14  C5  C  0 1 Y N N N N N -21.043 -9.321  -14.513 5.476  -0.100 -1.657 C14  A1JPU 5  
A1JPU C15  C6  C  0 1 Y N N N N N -20.524 -9.521  -15.802 4.571  0.858  -1.207 C15  A1JPU 6  
A1JPU C16  C7  C  0 1 N N N N N N -20.748 -8.532  -16.924 4.409  2.153  -1.891 C16  A1JPU 7  
A1JPU C18  C8  C  0 1 N N N N N N -14.850 -15.944 -12.269 -7.219 -0.994 -2.900 C18  A1JPU 8  
A1JPU C19  C9  C  0 1 Y N N N N N -14.596 -16.773 -13.502 -6.504 -1.949 -1.979 C19  A1JPU 9  
A1JPU C23  C10 C  0 1 Y N N N N N -14.330 -16.392 -14.897 -5.319 -1.702 -1.136 C23  A1JPU 10 
A1JPU C24  C11 C  0 1 N N N N N N -14.166 -15.072 -15.492 -4.534 -0.454 -0.982 C24  A1JPU 11 
A1JPU C26  C12 C  0 1 N N S N N N -13.785 -13.591 -17.376 -2.695 0.809  -0.002 C26  A1JPU 12 
A1JPU C27  C13 C  0 1 N N N N N N -13.132 -13.700 -18.781 -3.356 1.701  1.052  C27  A1JPU 13 
A1JPU C28  C14 C  0 1 N N N N N N -11.865 -14.594 -18.652 -3.403 0.959  2.390  C28  A1JPU 14 
A1JPU C29  C15 C  0 1 N N N N N N -11.139 -14.692 -20.005 -4.064 1.851  3.443  C29  A1JPU 15 
A1JPU C30  C16 C  0 1 N N N N N N -10.745 -13.275 -20.472 -5.487 2.195  3.000  C30  A1JPU 16 
A1JPU N2   N1  N  0 1 N N N N N N -20.227 -8.760  -18.160 3.510  3.031  -1.396 N2   A1JPU 17 
A1JPU O4   O1  O  0 1 N N N N N N -19.045 -10.018 -19.566 1.983  3.567  0.095  O4   A1JPU 18 
A1JPU N5   N2  N  0 1 N N N N N N -19.191 -10.759 -17.428 2.883  1.573  0.349  N5   A1JPU 19 
A1JPU C6   C17 C  0 1 N N N N N N -18.520 -11.997 -17.800 2.046  1.326  1.526  C6   A1JPU 20 
A1JPU C7   C18 C  0 1 Y N N N N N -17.078 -12.008 -17.426 0.753  0.681  1.095  C7   A1JPU 21 
A1JPU O8   O2  O  0 1 N N N N N N -14.151 -14.146 -14.724 -4.849 0.542  -1.602 O8   A1JPU 22 
A1JPU C9   C19 C  0 1 Y N N N N N -19.745 -10.636 -16.110 3.776  0.600  -0.075 C9   A1JPU 23 
A1JPU C10  C20 C  0 1 Y N N N N N -19.540 -11.592 -15.105 3.900  -0.611 0.587  C10  A1JPU 24 
A1JPU BR12 BR1 BR 0 0 N N N N N N -19.720 -12.723 -12.530 4.969  -3.205 1.036  BR12 A1JPU 25 
A1JPU O17  O3  O  0 1 N N N N N N -21.446 -7.578  -16.673 5.067  2.424  -2.877 O17  A1JPU 26 
A1JPU N20  N3  N  0 1 Y N N N N N -14.649 -18.028 -13.402 -6.782 -3.200 -1.725 N20  A1JPU 27 
A1JPU O21  O4  O  0 1 Y N N N N N -14.387 -18.462 -14.724 -5.984 -3.640 -0.932 O21  A1JPU 28 
A1JPU N22  N4  N  0 1 Y N N N N N -14.187 -17.407 -15.629 -5.134 -2.868 -0.554 N22  A1JPU 29 
A1JPU N25  N5  N  0 1 N N N N N N -13.989 -14.924 -16.823 -3.471 -0.424 -0.154 N25  A1JPU 30 
A1JPU C31  C21 C  0 1 N N N N N N -12.013 -12.425 -20.693 -5.440 2.936  1.663  C31  A1JPU 31 
A1JPU C32  C22 C  0 1 N N N N N N -12.776 -12.299 -19.356 -4.780 2.045  0.609  C32  A1JPU 32 
A1JPU C33  C23 C  0 1 Y N N N N N -15.028 -12.737 -17.292 -1.293 0.471  0.435  C33  A1JPU 33 
A1JPU N34  N6  N  0 1 Y N N N N N -16.157 -13.069 -17.694 -0.360 1.329  0.755  N34  A1JPU 34 
A1JPU N35  N7  N  0 1 Y N N N N N -16.358 -11.136 -16.841 0.544  -0.605 0.991  N35  A1JPU 35 
A1JPU N36  N8  N  0 1 Y N N N N N -15.074 -11.561 -16.734 -0.784 -0.767 0.564  N36  A1JPU 36 
A1JPU H1   H1  H  0 1 N N N N N N -21.071 -6.964  -18.874 4.014  5.054  -1.623 H1   A1JPU 37 
A1JPU H2   H2  H  0 1 N N N N N N -19.488 -7.407  -19.597 3.539  4.221  -3.123 H2   A1JPU 38 
A1JPU H3   H3  H  0 1 N N N N N N -20.973 -8.295  -20.076 2.303  4.663  -1.921 H3   A1JPU 39 
A1JPU H8   H4  H  0 1 N N N N N N -21.118 -10.079 -12.500 6.286  -2.046 -1.330 H8   A1JPU 40 
A1JPU H9   H5  H  0 1 N N N N N N -21.652 -8.455  -14.301 6.088  0.095  -2.525 H9   A1JPU 41 
A1JPU H10  H6  H  0 1 N N N N N N -15.056 -16.608 -11.416 -6.780 -1.052 -3.896 H10  A1JPU 42 
A1JPU H11  H7  H  0 1 N N N N N N -13.963 -15.331 -12.050 -8.274 -1.261 -2.952 H11  A1JPU 43 
A1JPU H12  H8  H  0 1 N N N N N N -15.716 -15.288 -12.440 -7.119 0.022  -2.518 H12  A1JPU 44 
A1JPU H15  H9  H  0 1 N N N N N N -13.035 -13.098 -16.740 -2.662 1.337  -0.955 H15  A1JPU 45 
A1JPU H16  H10 H  0 1 N N N N N N -13.842 -14.191 -19.463 -2.779 2.618  1.165  H16  A1JPU 46 
A1JPU H17  H11 H  0 1 N N N N N N -11.186 -14.155 -17.907 -3.980 0.042  2.276  H17  A1JPU 47 
A1JPU H18  H12 H  0 1 N N N N N N -12.164 -15.602 -18.327 -2.389 0.714  2.705  H18  A1JPU 48 
A1JPU H19  H13 H  0 1 N N N N N N -10.234 -15.308 -19.894 -4.097 1.323  4.396  H19  A1JPU 49 
A1JPU H20  H14 H  0 1 N N N N N N -11.806 -15.152 -20.748 -3.487 2.768  3.557  H20  A1JPU 50 
A1JPU H21  H15 H  0 1 N N N N N N -10.116 -12.800 -19.705 -6.064 1.277  2.887  H21  A1JPU 51 
A1JPU H22  H16 H  0 1 N N N N N N -10.183 -13.345 -21.415 -5.958 2.829  3.751  H22  A1JPU 52 
A1JPU H5   H17 H  0 1 N N N N N N -19.021 -12.834 -17.292 2.572  0.663  2.213  H5   A1JPU 53 
A1JPU H6   H18 H  0 1 N N N N N N -18.601 -12.127 -18.889 1.832  2.271  2.024  H6   A1JPU 54 
A1JPU H7   H19 H  0 1 N N N N N N -18.991 -12.493 -15.336 3.294  -0.817 1.457  H7   A1JPU 55 
A1JPU H13  H20 H  0 1 N N N N N N -13.998 -15.723 -17.424 -3.220 -1.219 0.341  H13  A1JPU 56 
A1JPU H23  H21 H  0 1 N N N N N N -11.728 -11.424 -21.050 -6.454 3.181  1.347  H23  A1JPU 57 
A1JPU H24  H22 H  0 1 N N N N N N -12.657 -12.912 -21.440 -4.863 3.853  1.776  H24  A1JPU 58 
A1JPU H25  H23 H  0 1 N N N N N N -13.704 -11.733 -19.524 -4.746 2.573  -0.344 H25  A1JPU 59 
A1JPU H26  H24 H  0 1 N N N N N N -12.145 -11.763 -18.632 -5.357 1.127  0.496  H26  A1JPU 60 
A1JPU H27  H25 H  0 1 N N N N N N -14.313 -11.069 -16.311 -1.243 -1.605 0.396  H27  A1JPU 61 
# 
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 
A1JPU C1  N2   SING N N 1  
A1JPU N2  C3   SING N N 2  
A1JPU N2  C16  SING N N 3  
A1JPU C3  O4   DOUB N N 4  
A1JPU C3  N5   SING N N 5  
A1JPU N5  C6   SING N N 6  
A1JPU N5  C9   SING N N 7  
A1JPU C6  C7   SING N N 8  
A1JPU C7  N35  DOUB Y N 9  
A1JPU C7  N34  SING Y N 10 
A1JPU O8  C24  DOUB N N 11 
A1JPU C9  C10  DOUB Y N 12 
A1JPU C9  C15  SING Y N 13 
A1JPU C10 C11  SING Y N 14 
A1JPU C11 BR12 SING N N 15 
A1JPU C11 C13  DOUB Y N 16 
A1JPU C13 C14  SING Y N 17 
A1JPU C14 C15  DOUB Y N 18 
A1JPU C15 C16  SING N N 19 
A1JPU C16 O17  DOUB N N 20 
A1JPU C18 C19  SING N N 21 
A1JPU C19 C23  SING Y N 22 
A1JPU C19 N20  DOUB Y N 23 
A1JPU N20 O21  SING Y N 24 
A1JPU O21 N22  SING Y N 25 
A1JPU N22 C23  DOUB Y N 26 
A1JPU C23 C24  SING N N 27 
A1JPU C24 N25  SING N N 28 
A1JPU N25 C26  SING N N 29 
A1JPU C26 C33  SING N N 30 
A1JPU C26 C27  SING N N 31 
A1JPU C27 C32  SING N N 32 
A1JPU C27 C28  SING N N 33 
A1JPU C28 C29  SING N N 34 
A1JPU C29 C30  SING N N 35 
A1JPU C30 C31  SING N N 36 
A1JPU C31 C32  SING N N 37 
A1JPU C33 N36  SING Y N 38 
A1JPU C33 N34  DOUB Y N 39 
A1JPU N35 N36  SING Y N 40 
A1JPU C1  H1   SING N N 41 
A1JPU C1  H2   SING N N 42 
A1JPU C1  H3   SING N N 43 
A1JPU C13 H8   SING N N 44 
A1JPU C14 H9   SING N N 45 
A1JPU C18 H10  SING N N 46 
A1JPU C18 H11  SING N N 47 
A1JPU C18 H12  SING N N 48 
A1JPU C26 H15  SING N N 49 
A1JPU C27 H16  SING N N 50 
A1JPU C28 H17  SING N N 51 
A1JPU C28 H18  SING N N 52 
A1JPU C29 H19  SING N N 53 
A1JPU C29 H20  SING N N 54 
A1JPU C30 H21  SING N N 55 
A1JPU C30 H22  SING N N 56 
A1JPU C6  H5   SING N N 57 
A1JPU C6  H6   SING N N 58 
A1JPU C10 H7   SING N N 59 
A1JPU N25 H13  SING N N 60 
A1JPU C31 H23  SING N N 61 
A1JPU C31 H24  SING N N 62 
A1JPU C32 H25  SING N N 63 
A1JPU C32 H26  SING N N 64 
A1JPU N36 H27  SING N N 65 
# 
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 
A1JPU InChI            InChI                1.06  "InChI=1S/C23H25BrN8O4/c1-12-18(30-36-29-12)21(33)26-19(13-6-4-3-5-7-13)20-25-17(27-28-20)11-32-16-10-14(24)8-9-15(16)22(34)31(2)23(32)35/h8-10,13,19H,3-7,11H2,1-2H3,(H,26,33)(H,25,27,28)/t19-/m0/s1" 
A1JPU InChIKey         InChI                1.06  CLWYQYJCARADES-IBGZPJMESA-N                                                                                                                                                                             
A1JPU SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(Cc2n[nH]c(n2)[C@@H](NC(=O)c3nonc3C)C4CCCCC4)c5cc(Br)ccc5C1=O"                                                                                                                                
A1JPU SMILES           CACTVS               3.385 "CN1C(=O)N(Cc2n[nH]c(n2)[CH](NC(=O)c3nonc3C)C4CCCCC4)c5cc(Br)ccc5C1=O"                                                                                                                                  
A1JPU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(non1)C(=O)N[C@H](c2[nH]nc(n2)CN3c4cc(ccc4C(=O)N(C3=O)C)Br)C5CCCCC5"                                                                                                                               
A1JPU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(non1)C(=O)NC(c2[nH]nc(n2)CN3c4cc(ccc4C(=O)N(C3=O)C)Br)C5CCCCC5"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JPU 
_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-[[7-bromanyl-3-methyl-2,4-bis(oxidanylidene)quinazolin-1-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 
A1JPU "Create component" 2025-09-24 PDBE 
A1JPU "Initial release"  2025-12-17 RCSB 
# 
