data_A1A6J
# 
_chem_comp.id                                    A1A6J 
_chem_comp.name                                  "2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H44 N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Jun13567, bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        652.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6J 
_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        9D2K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1A6J C13 C1  C 0 1 N N N N N N 3.801  27.040 -62.322 7.576   6.865  1.796  C13 A1A6J 1  
A1A6J C14 C2  C 0 1 Y N N N N N 0.657  27.782 -57.855 6.272   1.989  -0.306 C14 A1A6J 2  
A1A6J C15 C3  C 0 1 Y N N N N N -0.175 28.007 -56.762 6.010   0.741  -0.864 C15 A1A6J 3  
A1A6J C16 C4  C 0 1 Y N N N N N -0.725 29.351 -56.513 7.097   -0.018 -1.531 C16 A1A6J 4  
A1A6J C19 C5  C 0 1 Y N N N N N -1.823 31.089 -55.729 9.116   -0.598 -2.280 C19 A1A6J 5  
A1A6J C20 C6  C 0 1 Y N N N N N -1.628 29.759 -55.515 8.454   0.353  -1.586 C20 A1A6J 6  
A1A6J N18 N1  N 0 1 Y N N N N N -1.073 31.433 -56.793 8.223   -1.541 -2.650 N18 A1A6J 7  
A1A6J C12 C7  C 0 1 Y N N N N N 2.760  25.097 -59.594 4.590   4.845  1.584  C12 A1A6J 8  
A1A6J C2  C8  C 0 1 N N N N N N -2.524 23.948 -56.241 1.384   -1.744 0.768  C2  A1A6J 9  
A1A6J C21 C9  C 0 1 N N N N N N -0.947 32.757 -57.408 8.521   -2.751 -3.421 C21 A1A6J 10 
A1A6J C22 C10 C 0 1 N N N N N N -1.118 33.853 -56.383 8.032   -3.979 -2.650 C22 A1A6J 11 
A1A6J C23 C11 C 0 1 Y N N N N N -0.497 26.953 -55.912 4.725   0.206  -0.795 C23 A1A6J 12 
A1A6J C24 C12 C 0 1 N N N N N N 0.095  24.780 -53.769 1.610   0.548  -1.437 C24 A1A6J 13 
A1A6J C25 C13 C 0 1 Y N N N N N -4.012 23.866 -56.111 1.473   -3.193 1.047  C25 A1A6J 14 
A1A6J C26 C14 C 0 1 Y N N N N N -4.642 22.624 -55.953 0.458   -3.833 1.760  C26 A1A6J 15 
A1A6J C27 C15 C 0 1 Y N N N N N -6.031 22.586 -55.863 0.547   -5.186 2.017  C27 A1A6J 16 
A1A6J C28 C16 C 0 1 Y N N N N N -6.779 23.749 -55.920 1.640   -5.908 1.569  C28 A1A6J 17 
A1A6J C29 C17 C 0 1 Y N N N N N -6.154 24.968 -56.071 2.649   -5.279 0.863  C29 A1A6J 18 
A1A6J C30 C18 C 0 1 Y N N N N N -4.774 25.035 -56.166 2.569   -3.928 0.593  C30 A1A6J 19 
A1A6J C31 C19 C 0 1 N N N N N N -3.870 21.331 -55.810 -0.732  -3.049 2.249  C31 A1A6J 20 
A1A6J C32 C20 C 0 1 N N N N N N -4.654 20.122 -56.292 -1.738  -2.884 1.108  C32 A1A6J 21 
A1A6J C33 C21 C 0 1 N N N N N N -3.915 18.833 -56.037 -2.928  -2.099 1.597  C33 A1A6J 22 
A1A6J C36 C22 C 0 1 N N N N N N -3.938 16.346 -53.711 -6.075  -0.832 0.375  C36 A1A6J 23 
A1A6J C37 C23 C 0 1 N N N N N N -3.163 15.093 -53.376 -7.265  -0.047 0.863  C37 A1A6J 24 
A1A6J C38 C24 C 0 1 N N N N N N -3.086 14.141 -54.557 -8.271  0.117  -0.277 C38 A1A6J 25 
A1A6J C39 C25 C 0 1 N N N N N N -2.803 12.723 -54.116 -9.461  0.902  0.211  C39 A1A6J 26 
A1A6J C4  C26 C 0 1 N N R N N N -0.399 24.551 -55.193 2.325   0.328  -0.102 C4  A1A6J 27 
A1A6J C41 C27 C 0 1 N N N N N N -1.799 11.850 -56.317 -11.764 1.889  -0.498 C41 A1A6J 28 
A1A6J C42 C28 C 0 1 N N N N N N -0.637 10.868 -56.043 -11.676 2.106  -2.020 C42 A1A6J 29 
A1A6J C43 C29 C 0 1 N N N N N N 0.715  11.390 -56.529 -10.964 3.401  -2.416 C43 A1A6J 30 
A1A6J C44 C30 C 0 1 N N N N N N -0.865 11.070 -54.527 -10.765 0.866  -2.043 C44 A1A6J 31 
A1A6J C45 C31 C 0 1 N N N N N N -0.893 9.437  -56.515 -13.006 1.908  -2.749 C45 A1A6J 32 
A1A6J C5  C32 C 0 1 Y N N N N N -0.002 25.673 -56.136 3.713   0.912  -0.174 C5  A1A6J 33 
A1A6J C6  C33 C 0 1 Y N N N N N 0.828  25.462 -57.233 3.968   2.150  0.382  C6  A1A6J 34 
A1A6J C7  C34 C 0 1 Y N N N N N 1.160  26.506 -58.093 5.251   2.692  0.323  C7  A1A6J 35 
A1A6J C8  C35 C 0 1 Y N N N N N 2.042  26.259 -59.258 5.523   4.024  0.921  C8  A1A6J 36 
A1A6J C9  C36 C 0 1 Y N N N N N 2.356  27.139 -60.270 6.722   4.675  0.927  C9  A1A6J 37 
A1A6J N10 N2  N 0 1 Y N N N N N 3.191  26.511 -61.110 6.545   5.849  1.565  N10 A1A6J 38 
A1A6J N11 N3  N 0 1 Y N N N N N 3.455  25.246 -60.711 5.205   5.934  1.962  N11 A1A6J 39 
A1A6J N17 N4  N 0 1 Y N N N N N -0.386 30.380 -57.297 6.964   -1.161 -2.170 N17 A1A6J 40 
A1A6J N3  N5  N 0 1 N N N N N N -1.852 24.396 -55.174 2.413   -1.108 0.174  N3  A1A6J 41 
A1A6J N34 N6  N 0 1 N N N N N N -3.881 18.455 -54.752 -3.948  -1.831 0.759  N34 A1A6J 42 
A1A6J N35 N7  N 0 1 N N N N N N -3.255 17.270 -54.400 -5.055  -1.101 1.213  N35 A1A6J 43 
A1A6J N40 N8  N 0 1 N N N N N N -1.953 11.994 -54.866 -10.481 1.171  -0.627 N40 A1A6J 44 
A1A6J O1  O1  O 0 1 N N N N N N -1.958 23.597 -57.273 0.384   -1.126 1.075  O1  A1A6J 45 
A1A6J O46 O2  O 0 1 N N N N N N -3.340 12.267 -53.119 -9.501  1.291  1.359  O46 A1A6J 46 
A1A6J O47 O3  O 0 1 N N N N N N -5.113 16.495 -53.386 -6.035  -1.221 -0.773 O47 A1A6J 47 
A1A6J O48 O4  O 0 1 N N N N N N -3.378 18.193 -56.937 -2.967  -1.710 2.745  O48 A1A6J 48 
A1A6J H1  H1  H 0 1 N N N N N N 4.442  26.270 -62.776 8.068   6.673  2.749  H1  A1A6J 49 
A1A6J H2  H2  H 0 1 N N N N N N 3.013  27.327 -63.034 8.311   6.825  0.993  H2  A1A6J 50 
A1A6J H3  H3  H 0 1 N N N N N N 4.409  27.922 -62.072 7.114   7.852  1.818  H3  A1A6J 51 
A1A6J H4  H4  H 0 1 N N N N N N 0.912  28.596 -58.517 7.266   2.407  -0.357 H4  A1A6J 52 
A1A6J H5  H5  H 0 1 N N N N N N -2.460 31.745 -55.154 10.174  -0.605 -2.497 H5  A1A6J 53 
A1A6J H6  H6  H 0 1 N N N N N N -2.072 29.147 -54.743 8.889   1.242  -1.152 H6  A1A6J 54 
A1A6J H7  H7  H 0 1 N N N N N N 2.746  24.189 -59.009 3.548   4.616  1.748  H7  A1A6J 55 
A1A6J H8  H8  H 0 1 N N N N N N 0.049  32.847 -57.866 8.014   -2.702 -4.385 H8  A1A6J 56 
A1A6J H9  H9  H 0 1 N N N N N N -1.719 32.867 -58.184 9.596   -2.826 -3.579 H9  A1A6J 57 
A1A6J H10 H10 H 0 1 N N N N N N -1.018 34.833 -56.873 6.956   -3.905 -2.492 H10 A1A6J 58 
A1A6J H11 H11 H 0 1 N N N N N N -2.114 33.773 -55.923 8.253   -4.880 -3.223 H11 A1A6J 59 
A1A6J H12 H12 H 0 1 N N N N N N -0.346 33.752 -55.606 8.538   -4.029 -1.686 H12 A1A6J 60 
A1A6J H13 H13 H 0 1 N N N N N N -1.142 27.132 -55.064 4.520   -0.762 -1.227 H13 A1A6J 61 
A1A6J H14 H14 H 0 1 N N N N N N -0.220 23.940 -53.132 1.545   1.616  -1.643 H14 A1A6J 62 
A1A6J H15 H15 H 0 1 N N N N N N 1.193  24.849 -53.769 2.170   0.058  -2.234 H15 A1A6J 63 
A1A6J H16 H16 H 0 1 N N N N N N -0.332 25.716 -53.379 0.607   0.125  -1.385 H16 A1A6J 64 
A1A6J H17 H17 H 0 1 N N N N N N -6.531 21.636 -55.747 -0.237  -5.682 2.569  H17 A1A6J 65 
A1A6J H18 H18 H 0 1 N N N N N N -7.855 23.701 -55.846 1.705   -6.966 1.773  H18 A1A6J 66 
A1A6J H19 H19 H 0 1 N N N N N N -6.742 25.873 -56.115 3.499   -5.848 0.516  H19 A1A6J 67 
A1A6J H20 H20 H 0 1 N N N N N N -4.287 25.992 -56.283 3.355   -3.440 0.037  H20 A1A6J 68 
A1A6J H21 H21 H 0 1 N N N N N N -3.619 21.187 -54.749 -1.203  -3.581 3.076  H21 A1A6J 69 
A1A6J H22 H22 H 0 1 N N N N N N -2.944 21.407 -56.399 -0.404  -2.066 2.589  H22 A1A6J 70 
A1A6J H23 H23 H 0 1 N N N N N N -4.832 20.222 -57.373 -1.266  -2.352 0.282  H23 A1A6J 71 
A1A6J H24 H24 H 0 1 N N N N N N -5.618 20.090 -55.763 -2.065  -3.867 0.768  H24 A1A6J 72 
A1A6J H25 H25 H 0 1 N Y N N N N -3.660 14.581 -52.539 -7.736  -0.579 1.690  H25 A1A6J 73 
A1A6J H26 H26 H 0 1 N N N N N N -2.142 15.375 -53.080 -6.938  0.935  1.204  H26 A1A6J 74 
A1A6J H27 H27 H 0 1 N N N N N N -2.281 14.472 -55.230 -7.800  0.649  -1.104 H27 A1A6J 75 
A1A6J H28 H28 H 0 1 N N N N N N -4.045 14.162 -55.095 -8.599  -0.865 -0.617 H28 A1A6J 76 
A1A6J H29 H29 H 0 1 N N N N N N 0.052  23.619 -55.563 1.766   0.818  0.695  H29 A1A6J 77 
A1A6J H30 H30 H 0 1 N N N N N N -1.504 12.772 -56.839 -11.696 2.810  0.082  H30 A1A6J 78 
A1A6J H31 H31 H 0 1 N N N N N N -2.665 11.402 -56.826 -12.595 1.253  -0.193 H31 A1A6J 79 
A1A6J H32 H32 H 0 1 N N N N N N 0.862  12.419 -56.170 -9.944  3.388  -2.031 H32 A1A6J 80 
A1A6J H33 H33 H 0 1 N N N N N N 1.518  10.748 -56.138 -10.940 3.485  -3.503 H33 A1A6J 81 
A1A6J H34 H34 H 0 1 N N N N N N 0.739  11.379 -57.629 -11.499 4.253  -1.998 H34 A1A6J 82 
A1A6J H35 H35 H 0 1 N N N N N N -1.185 10.166 -53.989 -11.302 -0.071 -2.191 H35 A1A6J 83 
A1A6J H36 H36 H 0 1 N N N N N N -0.021 11.534 -53.996 -9.899  0.968  -2.698 H36 A1A6J 84 
A1A6J H37 H37 H 0 1 N N N N N N -1.872 9.098  -56.146 -13.741 2.614  -2.363 H37 A1A6J 85 
A1A6J H38 H38 H 0 1 N N N N N N -0.885 9.407  -57.615 -12.864 2.078  -3.816 H38 A1A6J 86 
A1A6J H39 H39 H 0 1 N N N N N N -0.106 8.776  -56.124 -13.361 0.890  -2.587 H39 A1A6J 87 
A1A6J H40 H40 H 0 1 N N N N N N 1.221  24.474 -57.420 3.173   2.697  0.865  H40 A1A6J 88 
A1A6J H41 H41 H 0 1 N N N N N N 1.995  28.152 -60.369 7.645   4.315  0.498  H41 A1A6J 89 
A1A6J H42 H42 H 0 1 N N N N N N -2.357 24.631 -54.343 3.212   -1.601 -0.071 H42 A1A6J 90 
A1A6J H43 H43 H 0 1 N N N N N N -4.306 19.026 -54.050 -3.917  -2.142 -0.159 H43 A1A6J 91 
A1A6J H44 H44 H 0 1 N N N N N N -2.303 17.106 -54.658 -5.086  -0.789 2.131  H44 A1A6J 92 
# 
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 
A1A6J C13 N10 SING N N 1  
A1A6J N10 N11 SING Y N 2  
A1A6J N10 C9  SING Y N 3  
A1A6J N11 C12 DOUB Y N 4  
A1A6J C9  C8  DOUB Y N 5  
A1A6J C12 C8  SING Y N 6  
A1A6J C8  C7  SING N N 7  
A1A6J C7  C14 DOUB Y N 8  
A1A6J C7  C6  SING Y N 9  
A1A6J C14 C15 SING Y N 10 
A1A6J C21 N18 SING N N 11 
A1A6J C21 C22 SING N N 12 
A1A6J N17 N18 SING Y N 13 
A1A6J N17 C16 DOUB Y N 14 
A1A6J O1  C2  DOUB N N 15 
A1A6J C6  C5  DOUB Y N 16 
A1A6J O48 C33 DOUB N N 17 
A1A6J N18 C19 SING Y N 18 
A1A6J C15 C16 SING N N 19 
A1A6J C15 C23 DOUB Y N 20 
A1A6J C43 C42 SING N N 21 
A1A6J C45 C42 SING N N 22 
A1A6J C16 C20 SING Y N 23 
A1A6J C41 C42 SING N N 24 
A1A6J C41 N40 SING N N 25 
A1A6J C32 C33 SING N N 26 
A1A6J C32 C31 SING N N 27 
A1A6J C2  C25 SING N N 28 
A1A6J C2  N3  SING N N 29 
A1A6J C30 C25 DOUB Y N 30 
A1A6J C30 C29 SING Y N 31 
A1A6J C5  C23 SING Y N 32 
A1A6J C5  C4  SING N N 33 
A1A6J C25 C26 SING Y N 34 
A1A6J C29 C28 DOUB Y N 35 
A1A6J C42 C44 SING N N 36 
A1A6J C33 N34 SING N N 37 
A1A6J C26 C27 DOUB Y N 38 
A1A6J C26 C31 SING N N 39 
A1A6J C28 C27 SING Y N 40 
A1A6J C19 C20 DOUB Y N 41 
A1A6J C4  N3  SING N N 42 
A1A6J C4  C24 SING N N 43 
A1A6J N40 C44 SING N N 44 
A1A6J N40 C39 SING N N 45 
A1A6J N34 N35 SING N N 46 
A1A6J C38 C39 SING N N 47 
A1A6J C38 C37 SING N N 48 
A1A6J N35 C36 SING N N 49 
A1A6J C39 O46 DOUB N N 50 
A1A6J C36 O47 DOUB N N 51 
A1A6J C36 C37 SING N N 52 
A1A6J C13 H1  SING N N 53 
A1A6J C13 H2  SING N N 54 
A1A6J C13 H3  SING N N 55 
A1A6J C14 H4  SING N N 56 
A1A6J C19 H5  SING N N 57 
A1A6J C20 H6  SING N N 58 
A1A6J C12 H7  SING N N 59 
A1A6J C21 H8  SING N N 60 
A1A6J C21 H9  SING N N 61 
A1A6J C22 H10 SING N N 62 
A1A6J C22 H11 SING N N 63 
A1A6J C22 H12 SING N N 64 
A1A6J C23 H13 SING N N 65 
A1A6J C24 H14 SING N N 66 
A1A6J C24 H15 SING N N 67 
A1A6J C24 H16 SING N N 68 
A1A6J C27 H17 SING N N 69 
A1A6J C28 H18 SING N N 70 
A1A6J C29 H19 SING N N 71 
A1A6J C30 H20 SING N N 72 
A1A6J C31 H21 SING N N 73 
A1A6J C31 H22 SING N N 74 
A1A6J C32 H23 SING N N 75 
A1A6J C32 H24 SING N N 76 
A1A6J C37 H25 SING N N 77 
A1A6J C37 H26 SING N N 78 
A1A6J C38 H27 SING N N 79 
A1A6J C38 H28 SING N N 80 
A1A6J C4  H29 SING N N 81 
A1A6J C41 H30 SING N N 82 
A1A6J C41 H31 SING N N 83 
A1A6J C43 H32 SING N N 84 
A1A6J C43 H33 SING N N 85 
A1A6J C43 H34 SING N N 86 
A1A6J C44 H35 SING N N 87 
A1A6J C44 H36 SING N N 88 
A1A6J C45 H37 SING N N 89 
A1A6J C45 H38 SING N N 90 
A1A6J C45 H39 SING N N 91 
A1A6J C6  H40 SING N N 92 
A1A6J C9  H41 SING N N 93 
A1A6J N3  H42 SING N N 94 
A1A6J N34 H43 SING N N 95 
A1A6J N35 H44 SING N N 96 
# 
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 
A1A6J SMILES           ACDLabs              14.52 "CCn1ccc(n1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1ccccc1CCC(=O)NNC(=O)CCC(=O)N1CC(C)(C)C1"                                                                                                                                                                    
A1A6J InChI            InChI                1.06  "InChI=1S/C36H44N8O4/c1-6-44-16-15-31(41-44)28-18-26(17-27(19-28)29-20-37-42(5)21-29)24(2)38-35(48)30-10-8-7-9-25(30)11-12-32(45)39-40-33(46)13-14-34(47)43-22-36(3,4)23-43/h7-10,15-21,24H,6,11-14,22-23H2,1-5H3,(H,38,48)(H,39,45)(H,40,46)/t24-/m1/s1" 
A1A6J InChIKey         InChI                1.06  RZEHDNPIDQHEJC-XMMPIXPASA-N                                                                                                                                                                                                                               
A1A6J SMILES_CANONICAL CACTVS               3.385 "CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C5"                                                                                                                                                               
A1A6J SMILES           CACTVS               3.385 "CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C5"                                                                                                                                                                 
A1A6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C"                                                                                                                                                               
A1A6J SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C"                                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A6J "SYSTEMATIC NAME" ACDLabs              14.52 "2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide"          
A1A6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[3-[2-[4-(3,3-dimethylazetidin-1-yl)-4-oxidanylidene-butanoyl]hydrazinyl]-3-oxidanylidene-propyl]-~{N}-[(1~{R})-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1A6J 
_pdbx_chem_comp_synonyms.name         "Jun13567, bound form" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A6J "Create component" 2024-09-13 RCSB 
A1A6J "Modify synonyms"  2024-09-13 RCSB 
A1A6J "Modify PCM"       2024-09-27 PDBE 
A1A6J "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A6J 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C37 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
