data_9GI
# 
_chem_comp.id                                    9GI 
_chem_comp.name                                  "benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H51 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-13 
_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                        629.787 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9GI 
_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        7SH7 
_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 
9GI N   N1  N 0 1 N N N -9.719  -15.247 -18.165 -0.384 -0.275 -0.752 N   9GI 1  
9GI C   C1  C 0 1 N N S -9.827  -17.651 -18.176 2.010  -0.881 -0.895 C   9GI 2  
9GI O   O1  O 0 1 N N N -10.478 -16.286 -16.325 1.018  0.374  0.840  O   9GI 3  
9GI C1  C2  C 0 1 N N N -10.042 -16.337 -17.474 0.847  -0.216 -0.206 C1  9GI 4  
9GI C10 C3  C 0 1 N N N -15.043 -15.798 -14.833 -6.614 1.852  0.187  C10 9GI 5  
9GI C11 C4  C 0 1 N N N -9.140  -12.888 -18.356 -1.629 1.789  -0.339 C11 9GI 6  
9GI C12 C5  C 0 1 N N N -7.759  -12.422 -17.857 -0.403 2.506  0.230  C12 9GI 7  
9GI C13 C6  C 0 1 N N R -11.147 -18.370 -18.472 1.918  -2.396 -0.702 C13 9GI 8  
9GI C14 C7  C 0 1 N N N -12.315 -17.416 -18.727 3.109  -3.071 -1.386 C14 9GI 9  
9GI C15 C8  C 0 1 N N N -7.767  -18.867 -17.692 4.352  -0.242 -1.101 C15 9GI 10 
9GI C16 C9  C 0 1 N N N -5.709  -20.072 -16.976 6.660  0.253  -1.456 C16 9GI 11 
9GI C17 C10 C 0 1 N N N -11.413 -20.591 -19.412 1.029  -3.739 1.074  C17 9GI 12 
9GI C18 C11 C 0 1 N N N -10.692 -21.461 -20.440 -0.407 -3.286 0.804  C18 9GI 13 
9GI C19 C12 C 0 1 N N N -12.923 -20.673 -19.662 1.197  -4.042 2.564  C19 9GI 14 
9GI C2  C13 C 0 1 N N S -9.833  -13.961 -17.516 -1.530 0.292  -0.038 C2  9GI 15 
9GI C20 C14 C 0 1 N N N -11.076 -21.094 -18.006 1.328  -4.999 0.260  C20 9GI 16 
9GI C21 C15 C 0 1 N N N -6.722  -12.623 -18.950 -0.412 2.398  1.756  C21 9GI 17 
9GI C22 C16 C 0 1 N N N -5.426  -11.869 -18.659 0.814  3.115  2.325  C22 9GI 18 
9GI C23 C17 C 0 1 N N N -5.065  -12.003 -17.182 0.778  4.589  1.917  C23 9GI 19 
9GI C24 C18 C 0 1 N N N -5.727  -13.232 -16.559 0.787  4.696  0.391  C24 9GI 20 
9GI C25 C19 C 0 1 N N N -7.256  -13.134 -16.593 -0.439 3.980  -0.178 C25 9GI 21 
9GI C26 C20 C 0 1 Y N N -5.675  -21.203 -17.968 7.884  0.648  -0.671 C26 9GI 22 
9GI C27 C21 C 0 1 Y N N -5.345  -20.941 -19.298 8.170  1.985  -0.463 C27 9GI 23 
9GI C28 C22 C 0 1 Y N N -5.308  -21.980 -20.218 9.290  2.347  0.261  C28 9GI 24 
9GI C29 C23 C 0 1 Y N N -5.611  -23.277 -19.809 10.123 1.373  0.779  C29 9GI 25 
9GI C3  C24 C 0 1 N N N -11.300 -13.679 -17.308 -2.793 -0.396 -0.488 C3  9GI 26 
9GI C30 C25 C 0 1 Y N N -5.934  -23.531 -18.485 9.837  0.037  0.572  C30 9GI 27 
9GI C31 C26 C 0 1 Y N N -5.975  -22.498 -17.553 8.717  -0.326 -0.154 C31 9GI 28 
9GI C32 C27 C 0 1 N N N -12.644 -10.702 -17.148 -4.634 -2.504 1.200  C32 9GI 29 
9GI C33 C28 C 0 1 N N N -11.634 -9.970  -16.284 -5.211 -3.869 1.578  C33 9GI 30 
9GI C5  C29 C 0 1 N N N -13.480 -11.650 -16.311 -5.476 -1.887 0.112  C5  9GI 31 
9GI C6  C30 C 0 1 N N N -13.850 -13.675 -15.120 -6.034 -0.026 -1.358 C6  9GI 32 
9GI C7  C31 C 0 1 N N S -14.090 -15.045 -15.723 -7.164 0.700  -0.624 C7  9GI 33 
9GI C8  C32 C 0 1 N N N -14.791 -15.074 -17.081 -8.123 1.371  -1.634 C8  9GI 34 
9GI C9  C33 C 0 1 N N N -15.770 -16.242 -16.977 -8.496 2.675  -0.895 C9  9GI 35 
9GI N1  N2  N 0 1 N N N -11.687 -13.159 -16.139 -3.981 -0.035 0.037  N1  9GI 36 
9GI N2  N3  N 0 1 N N N -15.882 -16.528 -15.551 -7.378 2.944  0.016  N2  9GI 37 
9GI N3  N4  N 0 1 N N N -9.005  -18.513 -17.356 3.264  -0.391 -0.319 N3  9GI 38 
9GI N4  N5  N 0 1 N N N -12.970 -12.826 -15.918 -5.155 -0.675 -0.382 N4  9GI 39 
9GI O1  O2  O 0 1 N N N -12.098 -13.956 -18.182 -2.741 -1.273 -1.324 O1  9GI 40 
9GI O2  O3  O 0 1 N N N -14.613 -11.330 -15.940 -6.442 -2.481 -0.317 O2  9GI 41 
9GI O3  O4  O 0 1 N N N -15.016 -15.718 -13.611 -5.629 1.797  0.893  O3  9GI 42 
9GI O4  O5  O 0 1 N N N -10.945 -19.241 -19.592 1.935  -2.701 0.694  O4  9GI 43 
9GI O5  O6  O 0 1 N N N -7.064  -19.704 -16.751 5.531  0.110  -0.554 O5  9GI 44 
9GI O6  O7  O 0 1 N N N -7.206  -18.540 -18.732 4.268  -0.424 -2.299 O6  9GI 45 
9GI H1  H1  H 0 1 N N N -9.405  -15.316 -19.112 -0.510 -0.690 -1.619 H1  9GI 46 
9GI H2  H2  H 0 1 N N N -9.316  -17.460 -19.131 1.983  -0.648 -1.959 H2  9GI 47 
9GI H3  H3  H 0 1 N N N -9.800  -12.008 -18.388 -2.532 2.193  0.120  H3  9GI 48 
9GI H4  H4  H 0 1 N N N -9.012  -13.288 -19.373 -1.671 1.940  -1.417 H4  9GI 49 
9GI H5  H5  H 0 1 N N N -7.823  -11.346 -17.638 0.503  2.042  -0.161 H5  9GI 50 
9GI H6  H6  H 0 1 N N N -11.400 -18.977 -17.590 0.990  -2.763 -1.142 H6  9GI 51 
9GI H7  H7  H 0 1 N N N -12.450 -16.759 -17.855 4.029  -2.787 -0.876 H7  9GI 52 
9GI H8  H8  H 0 1 N N N -12.102 -16.805 -19.617 2.988  -4.153 -1.342 H8  9GI 53 
9GI H9  H9  H 0 1 N N N -13.234 -17.998 -18.893 3.157  -2.753 -2.428 H9  9GI 54 
9GI H10 H10 H 0 1 N N N -5.251  -20.396 -16.030 6.438  1.023  -2.196 H10 9GI 55 
9GI H11 H11 H 0 1 N N N -5.153  -19.211 -17.377 6.843  -0.695 -1.962 H11 9GI 56 
9GI H12 H12 H 0 1 N N N -9.607  -21.409 -20.269 -1.102 -4.025 1.202  H12 9GI 57 
9GI H13 H13 H 0 1 N N N -11.029 -22.503 -20.339 -0.582 -2.325 1.288  H13 9GI 58 
9GI H14 H14 H 0 1 N N N -10.921 -21.098 -21.453 -0.560 -3.184 -0.270 H14 9GI 59 
9GI H15 H15 H 0 1 N N N -13.451 -20.049 -18.926 2.220  -4.364 2.756  H15 9GI 60 
9GI H16 H16 H 0 1 N N N -13.147 -20.312 -20.677 0.984  -3.144 3.144  H16 9GI 61 
9GI H17 H17 H 0 1 N N N -13.255 -21.717 -19.563 0.506  -4.833 2.854  H17 9GI 62 
9GI H18 H18 H 0 1 N N N -9.341  -14.002 -16.533 -1.400 0.145  1.035  H18 9GI 63 
9GI H19 H19 H 0 1 N N N -11.592 -20.472 -17.260 1.115  -4.812 -0.792 H19 9GI 64 
9GI H20 H20 H 0 1 N N N -11.404 -22.139 -17.902 2.378  -5.267 0.376  H20 9GI 65 
9GI H21 H21 H 0 1 N N N -9.989  -21.033 -17.846 0.703  -5.818 0.617  H21 9GI 66 
9GI H22 H22 H 0 1 N N N -7.136  -12.261 -19.903 -1.318 2.862  2.148  H22 9GI 67 
9GI H23 H23 H 0 1 N N N -6.497  -13.697 -19.032 -0.386 1.348  2.047  H23 9GI 68 
9GI H24 H24 H 0 1 N N N -4.615  -12.289 -19.272 0.808  3.039  3.412  H24 9GI 69 
9GI H25 H25 H 0 1 N N N -5.560  -10.806 -18.906 1.720  2.652  1.934  H25 9GI 70 
9GI H26 H26 H 0 1 N N N -3.973  -12.097 -17.087 -0.128 5.053  2.309  H26 9GI 71 
9GI H27 H27 H 0 1 N N N -5.404  -11.103 -16.647 1.652  5.100  2.323  H27 9GI 72 
9GI H28 H28 H 0 1 N N N -5.415  -14.126 -17.118 0.761  5.747  0.100  H28 9GI 73 
9GI H29 H29 H 0 1 N N N -5.399  -13.321 -15.513 1.693  4.233  -0.000 H29 9GI 74 
9GI H30 H30 H 0 1 N N N -7.596  -12.572 -15.710 -0.433 4.056  -1.265 H30 9GI 75 
9GI H31 H31 H 0 1 N N N -7.678  -14.150 -16.566 -1.345 4.443  0.214  H31 9GI 76 
9GI H32 H32 H 0 1 N N N -5.119  -19.932 -19.611 7.519  2.746  -0.868 H32 9GI 77 
9GI H33 H33 H 0 1 N N N -5.045  -21.784 -21.247 9.514  3.391  0.423  H33 9GI 78 
9GI H34 H34 H 0 1 N N N -5.594  -24.086 -20.525 10.999 1.656  1.344  H34 9GI 79 
9GI H35 H35 H 0 1 N N N -6.156  -24.541 -18.173 10.488 -0.724 0.976  H35 9GI 80 
9GI H36 H36 H 0 1 N N N -6.235  -22.698 -16.524 8.491  -1.370 -0.312 H36 9GI 81 
9GI H37 H37 H 0 1 N N N -12.110 -11.277 -17.919 -4.637 -1.853 2.074  H37 9GI 82 
9GI H38 H38 H 0 1 N N N -13.306 -9.968  -17.631 -3.612 -2.628 0.842  H38 9GI 83 
9GI H39 H39 H 0 1 N N N -11.040 -9.289  -16.911 -4.602 -4.316 2.364  H39 9GI 84 
9GI H40 H40 H 0 1 N N N -12.163 -9.391  -15.513 -6.233 -3.746 1.936  H40 9GI 85 
9GI H41 H41 H 0 1 N Y N -10.967 -10.700 -15.801 -5.209 -4.520 0.703  H41 9GI 86 
9GI H42 H42 H 0 1 N N N -13.397 -13.808 -14.127 -6.458 -0.779 -2.023 H42 9GI 87 
9GI H43 H43 H 0 1 N N N -14.820 -13.167 -15.015 -5.460 0.693  -1.942 H43 9GI 88 
9GI H44 H44 H 0 1 N N N -13.137 -15.590 -15.792 -7.707 0.007  0.018  H44 9GI 89 
9GI H45 H45 H 0 1 N N N -14.066 -15.245 -17.890 -7.608 1.587  -2.571 H45 9GI 90 
9GI H46 H46 H 0 1 N N N -15.328 -14.131 -17.262 -9.005 0.755  -1.808 H46 9GI 91 
9GI H47 H47 H 0 1 N N N -16.750 -15.961 -17.391 -8.611 3.493  -1.607 H47 9GI 92 
9GI H48 H48 H 0 1 N N N -15.382 -17.119 -17.516 -9.416 2.537  -0.328 H48 9GI 93 
9GI H49 H49 H 0 1 N N N -11.010 -13.015 -15.417 -4.023 0.666  0.705  H49 9GI 94 
9GI H50 H50 H 0 1 N N N -16.517 -17.196 -15.162 -7.209 3.802  0.437  H50 9GI 95 
9GI H51 H51 H 0 1 N N N -9.384  -18.859 -16.498 3.312  -0.174 0.626  H51 9GI 96 
# 
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 
9GI C18 C17 SING N N 1  
9GI C28 C29 DOUB Y N 2  
9GI C28 C27 SING Y N 3  
9GI C29 C30 SING Y N 4  
9GI C19 C17 SING N N 5  
9GI O4  C17 SING N N 6  
9GI O4  C13 SING N N 7  
9GI C17 C20 SING N N 8  
9GI C27 C26 DOUB Y N 9  
9GI C21 C22 SING N N 10 
9GI C21 C12 SING N N 11 
9GI O6  C15 DOUB N N 12 
9GI C14 C13 SING N N 13 
9GI C22 C23 SING N N 14 
9GI C30 C31 DOUB Y N 15 
9GI C13 C   SING N N 16 
9GI C11 C12 SING N N 17 
9GI C11 C2  SING N N 18 
9GI O1  C3  DOUB N N 19 
9GI C   C1  SING N N 20 
9GI C   N3  SING N N 21 
9GI N   C2  SING N N 22 
9GI N   C1  SING N N 23 
9GI C26 C31 SING Y N 24 
9GI C26 C16 SING N N 25 
9GI C12 C25 SING N N 26 
9GI C15 N3  SING N N 27 
9GI C15 O5  SING N N 28 
9GI C2  C3  SING N N 29 
9GI C1  O   DOUB N N 30 
9GI C3  N1  SING N N 31 
9GI C23 C24 SING N N 32 
9GI C32 C5  SING N N 33 
9GI C32 C33 SING N N 34 
9GI C8  C9  SING N N 35 
9GI C8  C7  SING N N 36 
9GI C9  N2  SING N N 37 
9GI C16 O5  SING N N 38 
9GI C25 C24 SING N N 39 
9GI C5  O2  DOUB N N 40 
9GI C5  N4  SING N N 41 
9GI N1  N4  SING N N 42 
9GI N4  C6  SING N N 43 
9GI C7  C6  SING N N 44 
9GI C7  C10 SING N N 45 
9GI N2  C10 SING N N 46 
9GI C10 O3  DOUB N N 47 
9GI N   H1  SING N N 48 
9GI C   H2  SING N N 49 
9GI C11 H3  SING N N 50 
9GI C11 H4  SING N N 51 
9GI C12 H5  SING N N 52 
9GI C13 H6  SING N N 53 
9GI C14 H7  SING N N 54 
9GI C14 H8  SING N N 55 
9GI C14 H9  SING N N 56 
9GI C16 H10 SING N N 57 
9GI C16 H11 SING N N 58 
9GI C18 H12 SING N N 59 
9GI C18 H13 SING N N 60 
9GI C18 H14 SING N N 61 
9GI C19 H15 SING N N 62 
9GI C19 H16 SING N N 63 
9GI C19 H17 SING N N 64 
9GI C2  H18 SING N N 65 
9GI C20 H19 SING N N 66 
9GI C20 H20 SING N N 67 
9GI C20 H21 SING N N 68 
9GI C21 H22 SING N N 69 
9GI C21 H23 SING N N 70 
9GI C22 H24 SING N N 71 
9GI C22 H25 SING N N 72 
9GI C23 H26 SING N N 73 
9GI C23 H27 SING N N 74 
9GI C24 H28 SING N N 75 
9GI C24 H29 SING N N 76 
9GI C25 H30 SING N N 77 
9GI C25 H31 SING N N 78 
9GI C27 H32 SING N N 79 
9GI C28 H33 SING N N 80 
9GI C29 H34 SING N N 81 
9GI C30 H35 SING N N 82 
9GI C31 H36 SING N N 83 
9GI C32 H37 SING N N 84 
9GI C32 H38 SING N N 85 
9GI C33 H39 SING N N 86 
9GI C33 H40 SING N N 87 
9GI C33 H41 SING N N 88 
9GI C6  H42 SING N N 89 
9GI C6  H43 SING N N 90 
9GI C7  H44 SING N N 91 
9GI C8  H45 SING N N 92 
9GI C8  H46 SING N N 93 
9GI C9  H47 SING N N 94 
9GI C9  H48 SING N N 95 
9GI N1  H49 SING N N 96 
9GI N2  H50 SING N N 97 
9GI N3  H51 SING N N 98 
# 
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 
9GI SMILES           ACDLabs              12.01 "CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC"                                                                                                                                                                                                        
9GI InChI            InChI                1.03  "InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1" 
9GI InChIKey         InChI                1.03  BVMIPNYBILKDCO-NGXSIQFZSA-N                                                                                                                                                                                                                                                           
9GI SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](C)OC(C)(C)C"                                                                                                                                                                                     
9GI SMILES           CACTVS               3.385 "CCC(=O)N(C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)[CH](NC(=O)OCc3ccccc3)[CH](C)OC(C)(C)C"                                                                                                                                                                                            
9GI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3"                                                                                                                                                                                      
9GI SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(CC1CCNC1=O)NC(=O)C(CC2CCCCC2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3"                                                                                                                                                                                                        
# 
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 
9GI "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)"                                                    
9GI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-propanoyl-hydrazinyl]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 
9GI "Create component" 2021-10-13 RCSB 
9GI "Initial release"  2023-04-12 RCSB 
# 
