data_GJ3
# 
_chem_comp.id                                    GJ3 
_chem_comp.name                                  "benzyl [(2S,3R)-1-{[(2S)-1-(2-acetyl-2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}hydrazinyl)-3-cyclohexyl-1-oxopropan-2-yl]amino}-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H49 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-03 
_chem_comp.pdbx_modified_date                    2023-04-07 
_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                        615.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJ3 
_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        7SH8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
GJ3 N   N1  N 0 1 N N N -9.936  -15.188 -18.130 -0.474 -0.332 -0.667 N   GJ3 1  
GJ3 C   C1  C 0 1 N N S -9.934  -17.610 -18.202 1.952  -0.729 -0.942 C   GJ3 2  
GJ3 O   O1  O 0 1 N N N -10.728 -16.326 -16.368 0.967  0.612  0.731  O   GJ3 3  
GJ3 C1  C2  C 0 1 N N N -10.222 -16.317 -17.480 0.780  -0.101 -0.232 C1  GJ3 4  
GJ3 C10 C3  C 0 1 N N N -15.160 -15.896 -14.797 -6.825 1.506  0.274  C10 GJ3 5  
GJ3 C11 C4  C 0 1 N N N -9.436  -12.796 -18.381 -1.841 1.691  -0.520 C11 GJ3 6  
GJ3 C12 C5  C 0 1 N N N -8.031  -12.340 -17.940 -0.638 2.571  -0.173 C12 GJ3 7  
GJ3 C13 C6  C 0 1 N N R -11.257 -18.298 -18.510 1.819  -2.253 -0.897 C13 GJ3 8  
GJ3 C14 C7  C 0 1 N N N -12.233 -17.263 -19.083 3.067  -2.892 -1.507 C14 GJ3 9  
GJ3 C15 C8  C 0 1 N N N -7.883  -18.894 -17.725 4.353  -0.320 -0.972 C15 GJ3 10 
GJ3 C16 C9  C 0 1 N N N -5.883  -20.201 -17.079 6.706  0.033  -1.170 C16 GJ3 11 
GJ3 C17 C10 C 0 1 N N N -11.703 -20.601 -19.323 0.740  -3.738 0.645  C17 GJ3 12 
GJ3 C18 C11 C 0 1 N N N -11.801 -21.151 -20.744 0.664  -4.101 2.129  C18 GJ3 13 
GJ3 C19 C12 C 0 1 N N N -13.108 -20.452 -18.736 1.188  -4.962 -0.157 C19 GJ3 14 
GJ3 C2  C13 C 0 1 N N S -10.085 -13.883 -17.511 -1.613 0.279  0.023  C2  GJ3 15 
GJ3 C20 C14 C 0 1 N N N -10.932 -21.575 -18.435 -0.639 -3.287 0.158  C20 GJ3 16 
GJ3 C21 C15 C 0 1 N N N -7.229  -11.967 -19.189 -0.544 2.732  1.345  C21 GJ3 17 
GJ3 C22 C16 C 0 1 N N N -5.700  -11.992 -19.031 0.659  3.612  1.692  C22 GJ3 18 
GJ3 C23 C17 C 0 1 N N N -5.255  -11.926 -17.575 0.488  4.987  1.043  C23 GJ3 19 
GJ3 C24 C18 C 0 1 N N N -5.821  -13.113 -16.804 0.394  4.826  -0.476 C24 GJ3 20 
GJ3 C25 C19 C 0 1 N N N -7.318  -13.366 -17.044 -0.809 3.946  -0.822 C25 GJ3 21 
GJ3 C26 C20 C 0 1 Y N N -5.832  -21.388 -18.013 7.876  0.472  -0.328 C26 GJ3 22 
GJ3 C27 C21 C 0 1 Y N N -5.954  -22.679 -17.492 8.610  -0.463 0.377  C27 GJ3 23 
GJ3 C28 C22 C 0 1 Y N N -5.899  -23.771 -18.363 9.683  -0.060 1.150  C28 GJ3 24 
GJ3 C29 C23 C 0 1 Y N N -5.736  -23.579 -19.733 10.022 1.279  1.217  C29 GJ3 25 
GJ3 C3  C24 C 0 1 N N N -11.557 -13.618 -17.310 -2.847 -0.554 -0.209 C3  GJ3 26 
GJ3 C30 C25 C 0 1 Y N N -5.614  -22.290 -20.248 9.288  2.214  0.512  C30 GJ3 27 
GJ3 C31 C26 C 0 1 Y N N -5.654  -21.192 -19.393 8.218  1.810  -0.266 C31 GJ3 28 
GJ3 C32 C27 C 0 1 N N N -12.659 -10.566 -15.471 -4.473 -2.383 2.015  C32 GJ3 29 
GJ3 C5  C28 C 0 1 N N N -13.593 -11.640 -15.897 -5.394 -2.053 0.869  C5  GJ3 30 
GJ3 C6  C29 C 0 1 N N N -13.980 -13.847 -14.981 -6.127 -0.574 -0.924 C6  GJ3 31 
GJ3 C7  C30 C 0 1 N N S -14.265 -15.121 -15.734 -7.295 0.183  -0.290 C7  GJ3 32 
GJ3 C8  C31 C 0 1 N N N -15.139 -15.021 -16.961 -8.332 0.578  -1.367 C8  GJ3 33 
GJ3 C9  C32 C 0 1 N N N -16.018 -16.280 -16.864 -8.797 1.962  -0.865 C9  GJ3 34 
GJ3 N1  N2  N 0 1 N N N -11.909 -13.249 -16.077 -4.023 -0.182 0.334  N1  GJ3 35 
GJ3 N2  N3  N 0 1 N N N -16.076 -16.585 -15.446 -7.684 2.484  -0.063 N2  GJ3 36 
GJ3 N3  N4  N 0 1 N N N -9.125  -18.524 -17.428 3.196  -0.328 -0.282 N3  GJ3 37 
GJ3 N4  N5  N 0 1 N N N -13.148 -12.911 -15.708 -5.170 -0.957 0.118  N4  GJ3 38 
GJ3 O1  O2  O 0 1 N N N -12.350 -13.778 -18.244 -2.782 -1.559 -0.885 O1  GJ3 39 
GJ3 O2  O3  O 0 1 N N N -14.723 -11.439 -16.369 -6.337 -2.776 0.621  O2  GJ3 40 
GJ3 O3  O4  O 0 1 N N N -14.988 -15.876 -13.596 -5.822 1.661  0.938  O3  GJ3 41 
GJ3 O4  O5  O 0 1 N N N -10.987 -19.355 -19.442 1.680  -2.678 0.461  O4  GJ3 42 
GJ3 O5  O6  O 0 1 N N N -7.247  -19.846 -16.832 5.497  0.049  -0.365 O5  GJ3 43 
GJ3 O6  O7  O 0 1 N N N -7.250  -18.489 -18.705 4.365  -0.647 -2.143 O6  GJ3 44 
GJ3 H1  H1  H 0 1 N N N -9.609  -15.242 -19.073 -0.623 -0.899 -1.440 H1  GJ3 45 
GJ3 H2  H2  H 0 1 N N N -9.428  -17.381 -19.151 1.968  -0.397 -1.980 H2  GJ3 46 
GJ3 H3  H3  H 0 1 N N N -10.096 -11.916 -18.371 -2.740 2.112  -0.070 H3  GJ3 47 
GJ3 H4  H4  H 0 1 N N N -9.359  -13.185 -19.407 -1.961 1.649  -1.602 H4  GJ3 48 
GJ3 H5  H5  H 0 1 N N N -8.158  -11.422 -17.347 0.273  2.104  -0.547 H5  GJ3 49 
GJ3 H6  H6  H 0 1 N N N -11.676 -18.707 -17.579 0.939  -2.558 -1.464 H6  GJ3 50 
GJ3 H7  H7  H 0 1 N N N -12.411 -16.474 -18.338 3.952  -2.536 -0.980 H7  GJ3 51 
GJ3 H8  H8  H 0 1 N N N -11.803 -16.818 -19.992 3.002  -3.977 -1.416 H8  GJ3 52 
GJ3 H9  H9  H 0 1 N N N -13.185 -17.755 -19.330 3.137  -2.620 -2.560 H9  GJ3 53 
GJ3 H10 H10 H 0 1 N N N -5.394  -20.461 -16.129 6.589  0.713  -2.014 H10 GJ3 54 
GJ3 H11 H11 H 0 1 N N N -5.360  -19.350 -17.539 6.883  -0.977 -1.539 H11 GJ3 55 
GJ3 H12 H12 H 0 1 N N N -12.340 -22.110 -20.730 1.646  -4.422 2.475  H12 GJ3 56 
GJ3 H13 H13 H 0 1 N N N -12.344 -20.434 -21.378 0.345  -3.229 2.700  H13 GJ3 57 
GJ3 H14 H14 H 0 1 N N N -10.790 -21.305 -21.148 -0.053 -4.909 2.269  H14 GJ3 58 
GJ3 H15 H15 H 0 1 N N N -13.038 -20.056 -17.712 1.219  -4.711 -1.217 H15 GJ3 59 
GJ3 H16 H16 H 0 1 N N N -13.694 -19.759 -19.358 2.180  -5.269 0.173  H16 GJ3 60 
GJ3 H17 H17 H 0 1 N N N -13.603 -21.434 -18.716 0.483  -5.779 0.002  H17 GJ3 61 
GJ3 H18 H18 H 0 1 N N N -9.589  -13.884 -16.529 -1.405 0.330  1.092  H18 GJ3 62 
GJ3 H19 H19 H 0 1 N N N -10.867 -21.169 -17.415 -1.356 -4.096 0.299  H19 GJ3 63 
GJ3 H20 H20 H 0 1 N N N -11.455 -22.543 -18.412 -0.958 -2.415 0.729  H20 GJ3 64 
GJ3 H21 H21 H 0 1 N N N -9.918  -21.715 -18.839 -0.585 -3.029 -0.899 H21 GJ3 65 
GJ3 H22 H22 H 0 1 N N N -7.521  -10.949 -19.487 -1.455 3.199  1.719  H22 GJ3 66 
GJ3 H23 H23 H 0 1 N N N -7.498  -12.674 -19.987 -0.422 1.752  1.807  H23 GJ3 67 
GJ3 H24 H24 H 0 1 N N N -5.316  -12.923 -19.474 0.726  3.726  2.773  H24 GJ3 68 
GJ3 H25 H25 H 0 1 N N N -5.277  -11.129 -19.567 1.570  3.145  1.318  H25 GJ3 69 
GJ3 H26 H26 H 0 1 N N N -4.156  -11.951 -17.528 -0.423 5.454  1.416  H26 GJ3 70 
GJ3 H27 H27 H 0 1 N N N -5.620  -10.991 -17.124 1.345  5.614  1.290  H27 GJ3 71 
GJ3 H28 H28 H 0 1 N N N -5.267  -14.015 -17.104 0.273  5.806  -0.938 H28 GJ3 72 
GJ3 H29 H29 H 0 1 N N N -5.670  -12.930 -15.730 1.306  4.359  -0.849 H29 GJ3 73 
GJ3 H30 H30 H 0 1 N N N -7.822  -13.369 -16.066 -0.876 3.832  -1.904 H30 GJ3 74 
GJ3 H31 H31 H 0 1 N N N -7.423  -14.355 -17.513 -1.720 4.413  -0.449 H31 GJ3 75 
GJ3 H32 H32 H 0 1 N N N -6.089  -22.831 -16.431 8.345  -1.509 0.324  H32 GJ3 76 
GJ3 H33 H33 H 0 1 N N N -5.984  -24.773 -17.970 10.256 -0.790 1.701  H33 GJ3 77 
GJ3 H34 H34 H 0 1 N N N -5.704  -24.430 -20.397 10.860 1.594  1.821  H34 GJ3 78 
GJ3 H35 H35 H 0 1 N N N -5.488  -22.143 -21.311 9.552  3.260  0.565  H35 GJ3 79 
GJ3 H36 H36 H 0 1 N N N -5.549  -20.193 -19.789 7.645  2.541  -0.817 H36 GJ3 80 
GJ3 H37 H37 H 0 1 N N N -13.126 -9.585  -15.640 -3.692 -1.626 2.082  H37 GJ3 81 
GJ3 H38 H38 H 0 1 N N N -12.429 -10.683 -14.402 -5.043 -2.401 2.945  H38 GJ3 82 
GJ3 H39 H39 H 0 1 N Y N -11.730 -10.635 -16.056 -4.020 -3.360 1.848  H39 GJ3 83 
GJ3 H40 H40 H 0 1 N N N -14.938 -13.356 -14.755 -6.501 -1.470 -1.420 H40 GJ3 84 
GJ3 H41 H41 H 0 1 N N N -13.470 -14.106 -14.041 -5.632 0.066  -1.654 H41 GJ3 85 
GJ3 H42 H42 H 0 1 N N N -13.339 -15.674 -15.949 -7.762 -0.420 0.489  H42 GJ3 86 
GJ3 H43 H43 H 0 1 N N N -14.534 -15.031 -17.879 -7.861 0.656  -2.347 H43 GJ3 87 
GJ3 H44 H44 H 0 1 N N N -15.752 -14.108 -16.936 -9.163 -0.128 -1.391 H44 GJ3 88 
GJ3 H45 H45 H 0 1 N N N -17.025 -16.080 -17.259 -8.998 2.622  -1.709 H45 GJ3 89 
GJ3 H46 H46 H 0 1 N N N -15.564 -17.113 -17.421 -9.688 1.859  -0.245 H46 GJ3 90 
GJ3 H47 H47 H 0 1 N N N -11.194 -13.224 -15.379 -4.075 0.621  0.875  H47 GJ3 91 
GJ3 H48 H48 H 0 1 N N N -16.718 -17.225 -15.023 -7.578 3.415  0.187  H48 GJ3 92 
GJ3 H49 H49 H 0 1 N N N -9.533  -18.910 -16.601 3.187  -0.067 0.652  H49 GJ3 93 
# 
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 
GJ3 C18 C17 SING N N 1  
GJ3 C30 C29 DOUB Y N 2  
GJ3 C30 C31 SING Y N 3  
GJ3 C29 C28 SING Y N 4  
GJ3 O4  C17 SING N N 5  
GJ3 O4  C13 SING N N 6  
GJ3 C31 C26 DOUB Y N 7  
GJ3 C17 C19 SING N N 8  
GJ3 C17 C20 SING N N 9  
GJ3 C21 C22 SING N N 10 
GJ3 C21 C12 SING N N 11 
GJ3 C14 C13 SING N N 12 
GJ3 C22 C23 SING N N 13 
GJ3 O6  C15 DOUB N N 14 
GJ3 C13 C   SING N N 15 
GJ3 C11 C12 SING N N 16 
GJ3 C11 C2  SING N N 17 
GJ3 C28 C27 DOUB Y N 18 
GJ3 O1  C3  DOUB N N 19 
GJ3 C   C1  SING N N 20 
GJ3 C   N3  SING N N 21 
GJ3 N   C2  SING N N 22 
GJ3 N   C1  SING N N 23 
GJ3 C26 C27 SING Y N 24 
GJ3 C26 C16 SING N N 25 
GJ3 C12 C25 SING N N 26 
GJ3 C15 N3  SING N N 27 
GJ3 C15 O5  SING N N 28 
GJ3 C23 C24 SING N N 29 
GJ3 C2  C3  SING N N 30 
GJ3 C1  O   DOUB N N 31 
GJ3 C3  N1  SING N N 32 
GJ3 C16 O5  SING N N 33 
GJ3 C25 C24 SING N N 34 
GJ3 C8  C9  SING N N 35 
GJ3 C8  C7  SING N N 36 
GJ3 C9  N2  SING N N 37 
GJ3 O2  C5  DOUB N N 38 
GJ3 N1  N4  SING N N 39 
GJ3 C5  N4  SING N N 40 
GJ3 C5  C32 SING N N 41 
GJ3 C7  C6  SING N N 42 
GJ3 C7  C10 SING N N 43 
GJ3 N4  C6  SING N N 44 
GJ3 N2  C10 SING N N 45 
GJ3 C10 O3  DOUB N N 46 
GJ3 N   H1  SING N N 47 
GJ3 C   H2  SING N N 48 
GJ3 C11 H3  SING N N 49 
GJ3 C11 H4  SING N N 50 
GJ3 C12 H5  SING N N 51 
GJ3 C13 H6  SING N N 52 
GJ3 C14 H7  SING N N 53 
GJ3 C14 H8  SING N N 54 
GJ3 C14 H9  SING N N 55 
GJ3 C16 H10 SING N N 56 
GJ3 C16 H11 SING N N 57 
GJ3 C18 H12 SING N N 58 
GJ3 C18 H13 SING N N 59 
GJ3 C18 H14 SING N N 60 
GJ3 C19 H15 SING N N 61 
GJ3 C19 H16 SING N N 62 
GJ3 C19 H17 SING N N 63 
GJ3 C2  H18 SING N N 64 
GJ3 C20 H19 SING N N 65 
GJ3 C20 H20 SING N N 66 
GJ3 C20 H21 SING N N 67 
GJ3 C21 H22 SING N N 68 
GJ3 C21 H23 SING N N 69 
GJ3 C22 H24 SING N N 70 
GJ3 C22 H25 SING N N 71 
GJ3 C23 H26 SING N N 72 
GJ3 C23 H27 SING N N 73 
GJ3 C24 H28 SING N N 74 
GJ3 C24 H29 SING N N 75 
GJ3 C25 H30 SING N N 76 
GJ3 C25 H31 SING N N 77 
GJ3 C27 H32 SING N N 78 
GJ3 C28 H33 SING N N 79 
GJ3 C29 H34 SING N N 80 
GJ3 C30 H35 SING N N 81 
GJ3 C31 H36 SING N N 82 
GJ3 C32 H37 SING N N 83 
GJ3 C32 H38 SING N N 84 
GJ3 C32 H39 SING N N 85 
GJ3 C6  H40 SING N N 86 
GJ3 C6  H41 SING N N 87 
GJ3 C7  H42 SING N N 88 
GJ3 C8  H43 SING N N 89 
GJ3 C8  H44 SING N N 90 
GJ3 C9  H45 SING N N 91 
GJ3 C9  H46 SING N N 92 
GJ3 N1  H47 SING N N 93 
GJ3 N2  H48 SING N N 94 
GJ3 N3  H49 SING N N 95 
# 
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 
GJ3 SMILES           ACDLabs              12.01 "CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(C)=O"                                                                                                                                                                                                
GJ3 InChI            InChI                1.03  "InChI=1S/C32H49N5O7/c1-21(44-32(3,4)5)27(35-31(42)43-20-24-14-10-7-11-15-24)30(41)34-26(18-23-12-8-6-9-13-23)29(40)36-37(22(2)38)19-25-16-17-33-28(25)39/h7,10-11,14-15,21,23,25-27H,6,8-9,12-13,16-20H2,1-5H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t21-,25+,26+,27+/m1/s1" 
GJ3 InChIKey         InChI                1.03  LQGMWKMFHKDJKF-FBZFJNBBSA-N                                                                                                                                                                                                                                                  
GJ3 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)NN(C[C@@H]3CCNC3=O)C(C)=O"                                                                                                                                                                             
GJ3 SMILES           CACTVS               3.385 "C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)NN(C[CH]3CCNC3=O)C(C)=O"                                                                                                                                                                                    
GJ3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(C[C@@H]2CCNC2=O)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C"                                                                                                                                                                             
GJ3 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)NC(CC1CCCCC1)C(=O)NN(CC2CCNC2=O)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)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 
GJ3 "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl [(2S,3R)-1-{[(2S)-1-(2-acetyl-2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}hydrazinyl)-3-cyclohexyl-1-oxopropan-2-yl]amino}-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)"                                                      
GJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-3-cyclohexyl-1-[2-ethanoyl-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GJ3 "Create component" 2022-01-03 RCSB 
GJ3 "Initial release"  2023-04-12 RCSB 
# 
