data_A1IZJ
# 
_chem_comp.id                                    A1IZJ 
_chem_comp.name                                  "(5~{S})-5-[[[5-[2-chloranyl-3-[2-chloranyl-3-[6-methoxy-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H36 Cl2 N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        691.607 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZJ 
_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        9I0U 
_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 
A1IZJ C15 C1  C  0 1 N N S N N N -5.558  20.622 22.097 7.171  -3.991 0.948  C15 A1IZJ 1  
A1IZJ C16 C2  C  0 1 N N N N N N -4.461  20.863 21.059 7.986  -5.245 0.561  C16 A1IZJ 2  
A1IZJ C17 C3  C  0 1 N N N N N N -3.227  21.135 21.854 6.927  -6.091 -0.182 C17 A1IZJ 3  
A1IZJ C18 C4  C  0 1 N N N N N N -3.519  20.539 23.200 5.607  -5.610 0.378  C18 A1IZJ 4  
A1IZJ C19 C5  C  0 1 Y N N N N N -6.932  11.930 21.086 1.631  3.460  -0.120 C19 A1IZJ 5  
A1IZJ C20 C6  C  0 1 Y N N N N N -4.918  9.379  20.751 -1.026 5.504  -1.224 C20 A1IZJ 6  
A1IZJ C21 C7  C  0 1 Y N N N N N -4.005  8.506  20.166 -2.310 5.508  -1.732 C21 A1IZJ 7  
A1IZJ C22 C8  C  0 1 Y N N N N N -4.262  7.921  18.939 -3.205 4.522  -1.369 C22 A1IZJ 8  
A1IZJ C23 C9  C  0 1 Y N N N N N -5.418  8.276  18.237 -2.817 3.514  -0.486 C23 A1IZJ 9  
A1IZJ C24 C10 C  0 1 Y N N N N N -5.618  7.611  16.919 -3.781 2.458  -0.093 C24 A1IZJ 10 
A1IZJ C25 C11 C  0 1 Y N N N N N -6.104  8.341  15.865 -5.076 2.468  -0.608 C25 A1IZJ 11 
A1IZJ C26 C12 C  0 1 Y N N N N N -5.328  5.769  15.370 -4.274 0.556  1.096  C26 A1IZJ 12 
A1IZJ C27 C13 C  0 1 N N N N N N -6.137  3.600  14.776 -2.557 -0.384 2.442  C27 A1IZJ 13 
A1IZJ C28 C14 C  0 1 Y N N N N N -5.914  6.573  14.363 -5.567 0.574  0.581  C28 A1IZJ 14 
A1IZJ CL1 CL1 CL 0 0 N N N N N N -7.777  9.669  18.101 -1.031 2.254  1.127  CL1 A1IZJ 15 
A1IZJ CL2 CL2 CL 0 0 N N N N N N -5.526  12.595 20.393 1.107  2.164  -1.148 CL2 A1IZJ 16 
A1IZJ C1  C15 C  0 1 Y N N N N N -6.317  9.179  18.845 -1.523 3.505  0.029  C1  A1IZJ 17 
A1IZJ N1  N1  N  0 1 Y N N N N N -6.715  16.261 22.085 5.986  1.383  0.289  N1  A1IZJ 18 
A1IZJ O1  O1  O  0 1 N N N N N N -8.941  15.906 24.949 3.903  -0.635 -1.815 O1  A1IZJ 19 
A1IZJ C2  C16 C  0 1 Y N N N N N -6.110  9.725  20.112 -0.623 4.500  -0.346 C2  A1IZJ 20 
A1IZJ N2  N2  N  0 1 Y N N N N N -8.356  14.455 23.278 3.464  1.365  -0.721 N2  A1IZJ 21 
A1IZJ O2  O2  O  0 1 N N N N N N -2.705  20.325 24.099 4.551  -6.198 0.273  O2  A1IZJ 22 
A1IZJ C3  C17 C  0 1 Y N N N N N -7.118  10.597 20.820 0.757  4.497  0.198  C3  A1IZJ 23 
A1IZJ N3  N3  N  0 1 N N N N N N -7.351  19.168 22.851 6.418  -1.792 0.177  N3  A1IZJ 24 
A1IZJ O3  O3  O  0 1 N N N N N N -5.020  4.503  14.937 -3.899 -0.427 1.953  O3  A1IZJ 25 
A1IZJ C4  C18 C  0 1 Y N N N N N -8.273  10.025 21.337 1.182  5.533  1.029  C4  A1IZJ 26 
A1IZJ N4  N4  N  0 1 N N N N N N -4.823  20.302 23.303 5.774  -4.435 1.010  N4  A1IZJ 27 
A1IZJ O4  O4  O  0 1 N N N N N N -9.505  7.437  10.402 -4.814 -6.331 -0.670 O4  A1IZJ 28 
A1IZJ C5  C19 C  0 1 Y N N N N N -9.196  10.733 22.069 2.467  5.532  1.537  C5  A1IZJ 29 
A1IZJ N5  N5  N  0 1 Y N N N N N -6.265  7.825  14.641 -5.933 1.526  -0.258 N5  A1IZJ 30 
A1IZJ C6  C20 C  0 1 Y N N N N N -8.976  12.057 22.339 3.338  4.506  1.225  C6  A1IZJ 31 
A1IZJ N6  N6  N  0 1 Y N N N N N -5.176  6.331  16.689 -3.410 1.497  0.748  N6  A1IZJ 32 
A1IZJ C7  C21 C  0 1 Y N N N N N -7.868  12.693 21.805 2.925  3.465  0.396  C7  A1IZJ 33 
A1IZJ N7  N7  N  0 1 N N N N N N -5.843  5.075  12.245 -6.450 -1.624 0.040  N7  A1IZJ 34 
A1IZJ C8  C22 C  0 1 Y N N N N N -7.684  14.099 22.179 3.860  2.362  0.067  C8  A1IZJ 35 
A1IZJ N8  N8  N  0 1 N N N N N N -8.751  5.587  11.491 -5.879 -4.328 -0.635 N8  A1IZJ 36 
A1IZJ C9  C23 C  0 1 Y N N N N N -6.815  15.004 21.617 5.155  2.367  0.582  C9  A1IZJ 37 
A1IZJ C10 C24 C  0 1 Y N N N N N -8.238  15.697 23.795 4.303  0.382  -1.011 C10 A1IZJ 38 
A1IZJ C11 C25 C  0 1 N N N N N N -10.259 15.259 25.113 2.564  -0.582 -2.312 C11 A1IZJ 39 
A1IZJ C12 C26 C  0 1 Y N N N N N -7.459  16.639 23.124 5.594  0.394  -0.493 C12 A1IZJ 40 
A1IZJ C13 C27 C  0 1 N N N N N N -7.134  18.010 23.666 6.547  -0.725 -0.825 C13 A1IZJ 41 
A1IZJ C14 C28 C  0 1 N N N N N N -6.388  19.410 21.768 7.334  -2.902 -0.114 C14 A1IZJ 42 
A1IZJ C29 C29 C  0 1 N N N N N N -6.245  6.309  12.908 -6.550 -0.497 0.978  C29 A1IZJ 43 
A1IZJ C30 C30 C  0 1 N N N N N N -6.524  4.396  11.129 -7.396 -2.690 0.396  C30 A1IZJ 44 
A1IZJ C31 C31 C  0 1 N N S N N N -8.051  4.336  11.210 -7.264 -3.843 -0.600 C31 A1IZJ 45 
A1IZJ C32 C32 C  0 1 N N N N N N -8.537  4.079  9.776  -8.111 -5.049 -0.138 C32 A1IZJ 46 
A1IZJ C33 C33 C  0 1 N N N N N N -8.646  5.488  9.191  -7.232 -6.241 -0.582 C33 A1IZJ 47 
A1IZJ C34 C34 C  0 1 N N N N N N -8.959  6.330  10.402 -5.832 -5.671 -0.637 C34 A1IZJ 48 
A1IZJ H1  H1  H  0 1 N N N N N N -6.187  21.516 22.219 7.492  -3.618 1.921  H1  A1IZJ 49 
A1IZJ H2  H2  H  0 1 N N N N N N -4.711  21.727 20.426 8.812  -4.984 -0.101 H2  A1IZJ 50 
A1IZJ H3  H3  H  0 1 N N N N N N -4.325  19.973 20.427 8.348  -5.764 1.449  H3  A1IZJ 51 
A1IZJ H4  H4  H  0 1 N N N N N N -2.352  20.652 21.395 6.976  -5.907 -1.255 H4  A1IZJ 52 
A1IZJ H5  H5  H  0 1 N N N N N N -3.047  22.217 21.937 7.068  -7.151 0.031  H5  A1IZJ 53 
A1IZJ H6  H6  H  0 1 N N N N N N -4.699  9.798  21.722 -0.330 6.279  -1.512 H6  A1IZJ 54 
A1IZJ H7  H7  H  0 1 N N N N N N -3.081  8.282  20.678 -2.616 6.286  -2.416 H7  A1IZJ 55 
A1IZJ H8  H8  H  0 1 N N N N N N -3.576  7.196  18.527 -4.209 4.530  -1.768 H8  A1IZJ 56 
A1IZJ H9  H9  H  0 1 N N N N N N -6.368  9.375  16.030 -5.378 3.245  -1.294 H9  A1IZJ 57 
A1IZJ H10 H10 H  0 1 N N N N N N -5.772  2.623  14.428 -1.863 -0.447 1.603  H10 A1IZJ 58 
A1IZJ H11 H11 H  0 1 N N N N N N -6.651  3.477  15.741 -2.395 0.550  2.978  H11 A1IZJ 59 
A1IZJ H12 H12 H  0 1 N N N N N N -6.839  4.014  14.037 -2.389 -1.224 3.116  H12 A1IZJ 60 
A1IZJ H13 H13 H  0 1 N N N N N N -7.337  19.967 23.452 5.465  -2.116 0.239  H13 A1IZJ 61 
A1IZJ H15 H15 H  0 1 N N N N N N -8.454  8.976  21.156 0.506  6.338  1.276  H15 A1IZJ 62 
A1IZJ H16 H16 H  0 1 N N N N N N -5.253  19.939 24.130 5.062  -3.944 1.450  H16 A1IZJ 63 
A1IZJ H17 H17 H  0 1 N N N N N N -10.091 10.247 22.430 2.791  6.337  2.180  H17 A1IZJ 64 
A1IZJ H18 H18 H  0 1 N N N N N N -9.664  12.604 22.966 4.341  4.512  1.625  H18 A1IZJ 65 
A1IZJ H19 H19 H  0 1 N N N N N N -5.806  4.393  12.975 -5.506 -1.977 -0.002 H19 A1IZJ 66 
A1IZJ H21 H21 H  0 1 N N N N N N -9.045  5.859  12.407 -5.098 -3.753 -0.657 H21 A1IZJ 67 
A1IZJ H22 H22 H  0 1 N N N N N N -6.200  14.699 20.783 5.478  3.175  1.221  H22 A1IZJ 68 
A1IZJ H23 H23 H  0 1 N N N N N N -10.683 15.532 26.091 2.431  0.326  -2.901 H23 A1IZJ 69 
A1IZJ H24 H24 H  0 1 N N N N N N -10.935 15.597 24.314 2.375  -1.453 -2.939 H24 A1IZJ 70 
A1IZJ H25 H25 H  0 1 N N N N N N -10.141 14.167 25.056 1.866  -0.578 -1.475 H25 A1IZJ 71 
A1IZJ H26 H26 H  0 1 N N N N N N -6.066  18.003 23.931 7.569  -0.345 -0.821 H26 A1IZJ 72 
A1IZJ H27 H27 H  0 1 N N N N N N -7.737  18.144 24.576 6.311  -1.124 -1.811 H27 A1IZJ 73 
A1IZJ H28 H28 H  0 1 N N N N N N -6.930  19.581 20.826 8.362  -2.537 -0.106 H28 A1IZJ 74 
A1IZJ H29 H29 H  0 1 N N N N N N -5.731  18.534 21.659 7.104  -3.315 -1.096 H29 A1IZJ 75 
A1IZJ H30 H30 H  0 1 N N N N N N -5.793  7.131  12.333 -6.323 -0.843 1.986  H30 A1IZJ 76 
A1IZJ H31 H31 H  0 1 N N N N N N -7.341  6.363  12.825 -7.561 -0.091 0.951  H31 A1IZJ 77 
A1IZJ H32 H32 H  0 1 N N N N N N -6.149  3.363  11.085 -7.175 -3.051 1.401  H32 A1IZJ 78 
A1IZJ H33 H33 H  0 1 N N N N N N -6.257  4.923  10.201 -8.413 -2.299 0.366  H33 A1IZJ 79 
A1IZJ H34 H34 H  0 1 N N N N N N -8.375  3.527  11.881 -7.575 -3.520 -1.594 H34 A1IZJ 80 
A1IZJ H35 H35 H  0 1 N N N N N N -9.514  3.574  9.774  -8.241 -5.043 0.944  H35 A1IZJ 81 
A1IZJ H36 H36 H  0 1 N N N N N N -7.810  3.473  9.215  -9.076 -5.065 -0.645 H36 A1IZJ 82 
A1IZJ H37 H37 H  0 1 N N N N N N -7.698  5.799  8.727  -7.290 -7.050 0.146  H37 A1IZJ 83 
A1IZJ H38 H38 H  0 1 N N N N N N -9.455  5.547  8.448  -7.536 -6.592 -1.569 H38 A1IZJ 84 
# 
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 
A1IZJ C33 C32 SING N N 1  
A1IZJ C33 C34 SING N N 2  
A1IZJ C32 C31 SING N N 3  
A1IZJ C34 O4  DOUB N N 4  
A1IZJ C34 N8  SING N N 5  
A1IZJ C30 C31 SING N N 6  
A1IZJ C30 N7  SING N N 7  
A1IZJ C31 N8  SING N N 8  
A1IZJ N7  C29 SING N N 9  
A1IZJ C29 C28 SING N N 10 
A1IZJ C28 N5  DOUB Y N 11 
A1IZJ C28 C26 SING Y N 12 
A1IZJ N5  C25 SING Y N 13 
A1IZJ C27 O3  SING N N 14 
A1IZJ O3  C26 SING N N 15 
A1IZJ C26 N6  DOUB Y N 16 
A1IZJ C25 C24 DOUB Y N 17 
A1IZJ N6  C24 SING Y N 18 
A1IZJ C24 C23 SING N N 19 
A1IZJ CL1 C1  SING N N 20 
A1IZJ C23 C1  DOUB Y N 21 
A1IZJ C23 C22 SING Y N 22 
A1IZJ C1  C2  SING Y N 23 
A1IZJ C22 C21 DOUB Y N 24 
A1IZJ C2  C20 DOUB Y N 25 
A1IZJ C2  C3  SING N N 26 
A1IZJ C21 C20 SING Y N 27 
A1IZJ CL2 C19 SING N N 28 
A1IZJ C3  C19 DOUB Y N 29 
A1IZJ C3  C4  SING Y N 30 
A1IZJ C16 C17 SING N N 31 
A1IZJ C16 C15 SING N N 32 
A1IZJ C19 C7  SING Y N 33 
A1IZJ C4  C5  DOUB Y N 34 
A1IZJ C9  N1  DOUB Y N 35 
A1IZJ C9  C8  SING Y N 36 
A1IZJ C14 C15 SING N N 37 
A1IZJ C14 N3  SING N N 38 
A1IZJ C7  C8  SING N N 39 
A1IZJ C7  C6  DOUB Y N 40 
A1IZJ C17 C18 SING N N 41 
A1IZJ C5  C6  SING Y N 42 
A1IZJ N1  C12 SING Y N 43 
A1IZJ C15 N4  SING N N 44 
A1IZJ C8  N2  DOUB Y N 45 
A1IZJ N3  C13 SING N N 46 
A1IZJ C12 C13 SING N N 47 
A1IZJ C12 C10 DOUB Y N 48 
A1IZJ C18 N4  SING N N 49 
A1IZJ C18 O2  DOUB N N 50 
A1IZJ N2  C10 SING Y N 51 
A1IZJ C10 O1  SING N N 52 
A1IZJ O1  C11 SING N N 53 
A1IZJ C15 H1  SING N N 54 
A1IZJ C16 H2  SING N N 55 
A1IZJ C16 H3  SING N N 56 
A1IZJ C17 H4  SING N N 57 
A1IZJ C17 H5  SING N N 58 
A1IZJ C20 H6  SING N N 59 
A1IZJ C21 H7  SING N N 60 
A1IZJ C22 H8  SING N N 61 
A1IZJ C25 H9  SING N N 62 
A1IZJ C27 H10 SING N N 63 
A1IZJ C27 H11 SING N N 64 
A1IZJ C27 H12 SING N N 65 
A1IZJ N3  H13 SING N N 66 
A1IZJ C4  H15 SING N N 67 
A1IZJ N4  H16 SING N N 68 
A1IZJ C5  H17 SING N N 69 
A1IZJ C6  H18 SING N N 70 
A1IZJ N7  H19 SING N N 71 
A1IZJ N8  H21 SING N N 72 
A1IZJ C9  H22 SING N N 73 
A1IZJ C11 H23 SING N N 74 
A1IZJ C11 H24 SING N N 75 
A1IZJ C11 H25 SING N N 76 
A1IZJ C13 H26 SING N N 77 
A1IZJ C13 H27 SING N N 78 
A1IZJ C14 H28 SING N N 79 
A1IZJ C14 H29 SING N N 80 
A1IZJ C29 H30 SING N N 81 
A1IZJ C29 H31 SING N N 82 
A1IZJ C30 H32 SING N N 83 
A1IZJ C30 H33 SING N N 84 
A1IZJ C31 H34 SING N N 85 
A1IZJ C32 H35 SING N N 86 
A1IZJ C32 H36 SING N N 87 
A1IZJ C33 H37 SING N N 88 
A1IZJ C33 H38 SING N N 89 
# 
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 
A1IZJ InChI            InChI                1.06  "InChI=1S/C34H36Cl2N8O4/c1-47-33-27(15-37-13-19-9-11-29(45)41-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-14-20-10-12-30(46)42-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m0/s1" 
A1IZJ InChIKey         InChI                1.06  OIIOPWHTJZYKIL-PMACEKPBSA-N                                                                                                                                                                                                                         
A1IZJ SMILES_CANONICAL CACTVS               3.385 "COc1nc(cnc1CNC[C@@H]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5"                                                                                                                                                          
A1IZJ SMILES           CACTVS               3.385 "COc1nc(cnc1CNC[CH]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[CH]6CCC(=O)N6)c(OC)n5"                                                                                                                                                              
A1IZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(ncc(n1)c2cccc(c2Cl)c3cccc(c3Cl)c4cnc(c(n4)OC)CNC[C@@H]5CCC(=O)N5)CNC[C@@H]6CCC(=O)N6"                                                                                                                                                        
A1IZJ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(ncc(n1)c2cccc(c2Cl)c3cccc(c3Cl)c4cnc(c(n4)OC)CNCC5CCC(=O)N5)CNCC6CCC(=O)N6"                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IZJ 
_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        "(5~{S})-5-[[[5-[2-chloranyl-3-[2-chloranyl-3-[6-methoxy-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZJ "Create component" 2025-01-22 PDBE 
A1IZJ "Initial release"  2025-06-18 RCSB 
# 
