data_8GW
# 
_chem_comp.id                                    8GW 
_chem_comp.name                                  "(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H52 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-16 
_chem_comp.pdbx_modified_date                    2022-07-22 
_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                        604.781 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8GW 
_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        7S6Y 
_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 
8GW C1  C1  C 0 1 N N N -13.798 -10.094 -16.551 4.920   1.057  -1.164 C1  8GW 1  
8GW C11 C2  C 0 1 N N S -9.811  -17.305 -18.300 -3.389  -0.331 0.328  C11 8GW 2  
8GW C12 C3  C 0 1 N N N -9.961  -16.113 -17.398 -2.184  -0.239 -0.572 C12 8GW 3  
8GW C13 C4  C 0 1 N N N -8.297  -14.948 -18.867 -0.934  1.259  1.057  C13 8GW 4  
8GW C14 C5  C 0 1 N N S -9.414  -13.801 -17.038 0.088   0.818  -1.001 C14 8GW 5  
8GW C15 C6  C 0 1 N N N -10.802 -13.301 -17.279 1.235   -0.043 -0.538 C15 8GW 6  
8GW C16 C7  C 0 1 N N S -7.651  -13.575 -18.740 -0.290  2.598  0.637  C16 8GW 7  
8GW C17 C8  C 0 1 N N S -12.828 -12.422 -16.438 3.484   -0.936 -0.822 C17 8GW 8  
8GW C18 C9  C 0 1 N N N -6.942  -13.256 -17.412 -0.799  3.274  -0.638 C18 8GW 9  
8GW C19 C10 C 0 1 N N N -13.852 -13.144 -15.555 3.316   -2.420 -1.153 C19 8GW 10 
8GW C2  C11 C 0 1 N N N -14.807 -8.192  -20.800 5.622   4.453  2.478  C2  8GW 11 
8GW C20 C12 C 0 1 N N S -13.901 -14.635 -15.892 4.448   -3.219 -0.503 C20 8GW 12 
8GW C21 C13 C 0 1 N N N -14.640 -14.894 -17.207 4.315   -4.721 -0.844 C21 8GW 13 
8GW C22 C14 C 0 1 N N N -15.535 -16.109 -16.930 3.523   -5.251 0.372  C22 8GW 14 
8GW C23 C15 C 0 1 N N N -6.540  -14.481 -16.587 -2.140  2.798  -1.201 C23 8GW 15 
8GW C24 C16 C 0 1 N N N -14.690 -15.435 -14.887 4.335   -3.168 1.004  C24 8GW 16 
8GW C25 C17 C 0 1 N N N -5.832  -12.221 -17.605 -0.503  4.765  -0.812 C25 8GW 17 
8GW C26 C18 C 0 1 N N N -12.174 -18.189 -18.191 -3.093  -2.810 0.414  C26 8GW 18 
8GW C27 C19 C 0 1 N N N -5.055  -19.197 -17.101 -8.158  1.689  0.095  C27 8GW 19 
8GW C28 C20 C 0 1 N N N -6.197  -21.364 -17.592 -8.516  -0.592 1.050  C28 8GW 20 
8GW C29 C21 C 0 1 N N N -5.855  -20.597 -15.266 -9.288  -0.074 -1.269 C29 8GW 21 
8GW C3  C22 C 0 1 N N N -14.525 -8.567  -18.350 5.304   2.864  0.424  C3  8GW 22 
8GW C30 C23 C 0 1 N N N -11.065 -17.687 -19.099 -3.244  -1.540 1.254  C30 8GW 23 
8GW C31 C24 C 0 1 N N N -10.733 -18.826 -20.051 -2.006  -1.361 2.135  C31 8GW 24 
8GW C32 C25 C 0 1 N N N -11.558 -16.490 -19.902 -4.487  -1.658 2.138  C32 8GW 25 
8GW C34 C26 C 0 1 N N R -8.397  -12.838 -17.635 0.384   2.307  -0.720 C34 8GW 26 
8GW C4  C27 C 0 1 N N N -13.856 -8.056  -19.621 5.545   3.028  1.926  C4  8GW 27 
8GW C5  C28 C 0 1 N N N -13.694 -9.217  -20.590 6.892   3.606  2.367  C5  8GW 28 
8GW C7  C29 C 0 1 N N N -6.169  -20.145 -16.685 -8.201  0.193  -0.225 C7  8GW 29 
8GW C8  C30 C 0 1 N N R -12.634 -10.929 -16.160 4.754   -0.405 -1.490 C8  8GW 30 
8GW C9  C31 C 0 1 N N N -8.031  -18.795 -17.705 -5.792  -0.092 -0.002 C9  8GW 31 
8GW N10 N1  N 0 1 N N N -9.290  -18.406 -17.525 -4.597  -0.483 -0.488 N10 8GW 32 
8GW N13 N2  N 0 1 N N N -9.267  -15.042 -17.776 -1.132  0.524  -0.214 N13 8GW 33 
8GW N16 N3  N 0 1 N N N -11.514 -12.995 -16.213 2.324   -0.191 -1.318 N16 8GW 34 
8GW N2  N4  N 0 1 N N N -13.533 -9.298  -17.588 5.143   1.443  0.108  N2  8GW 35 
8GW N23 N5  N 0 1 N N N -15.541 -16.261 -15.487 3.819   -4.320 1.468  N23 8GW 36 
8GW N8  N6  N 0 1 N N N -7.464  -19.467 -16.700 -6.903  -0.232 -0.753 N8  8GW 37 
8GW O26 O1  O 0 1 N N N -14.547 -15.313 -13.678 4.661   -2.226 1.694  O26 8GW 38 
8GW O29 O2  O 0 1 N N N -7.463  -18.533 -18.762 -5.868  0.387  1.112  O29 8GW 39 
8GW O33 O3  O 0 1 N N N -10.620 -16.142 -16.365 -2.160  -0.852 -1.618 O33 8GW 40 
8GW O38 O4  O 0 1 N N N -11.262 -13.210 -18.407 1.178   -0.602 0.537  O38 8GW 41 
8GW O5  O5  O 0 1 N N N -14.820 -10.182 -15.901 4.857   1.886  -2.047 O5  8GW 42 
8GW O9  O6  O 0 1 N N N -11.472 -10.362 -16.807 4.652   -0.569 -2.906 O9  8GW 43 
8GW H1  H1  H 0 1 N N N -9.045  -17.040 -19.043 -3.467  0.577  0.925  H1  8GW 44 
8GW H2  H2  H 0 1 N N N -8.804  -15.043 -19.838 -0.264  0.706  1.716  H2  8GW 45 
8GW H3  H3  H 0 1 N N N -7.537  -15.738 -18.772 -1.891  1.435  1.548  H3  8GW 46 
8GW H4  H4  H 0 1 N N N -9.228  -13.943 -15.963 -0.099  0.661  -2.063 H4  8GW 47 
8GW H5  H5  H 0 1 N N N -7.355  -13.030 -19.649 0.205   3.185  1.410  H5  8GW 48 
8GW H6  H6  H 0 1 N N N -13.116 -12.551 -17.492 3.562   -0.811 0.258  H6  8GW 49 
8GW H7  H7  H 0 1 N N N -13.568 -13.022 -14.499 2.358   -2.772 -0.770 H7  8GW 50 
8GW H8  H8  H 0 1 N N N -14.846 -12.703 -15.721 3.348   -2.558 -2.234 H8  8GW 51 
8GW H9  H9  H 0 1 N N N -14.750 -7.482  -21.638 5.501   5.273  1.771  H9  8GW 52 
8GW H10 H10 H 0 1 N N N -15.856 -8.476  -20.631 5.220   4.628  3.476  H10 8GW 53 
8GW H11 H11 H 0 1 N N N -12.877 -15.030 -15.962 5.417   -2.837 -0.826 H11 8GW 54 
8GW H12 H12 H 0 1 N N N -13.926 -15.116 -18.014 3.754   -4.864 -1.767 H12 8GW 55 
8GW H13 H13 H 0 1 N N N -15.249 -14.021 -17.486 5.295   -5.195 -0.908 H13 8GW 56 
8GW H14 H14 H 0 1 N N N -16.554 -15.929 -17.302 2.455   -5.251 0.155  H14 8GW 57 
8GW H15 H15 H 0 1 N N N -15.122 -17.009 -17.410 3.856   -6.256 0.630  H15 8GW 58 
8GW H16 H16 H 0 1 N N N -6.043  -14.154 -15.662 -2.883  3.587  -1.086 H16 8GW 59 
8GW H17 H17 H 0 1 N N N -7.438  -15.064 -16.334 -2.025  2.558  -2.258 H17 8GW 60 
8GW H18 H18 H 0 1 N N N -5.850  -15.107 -17.172 -2.466  1.910  -0.660 H18 8GW 61 
8GW H19 H19 H 0 1 N N N -5.348  -12.017 -16.639 0.183   5.093  -0.030 H19 8GW 62 
8GW H20 H20 H 0 1 N N N -5.086  -12.611 -18.313 -0.048  4.934  -1.788 H20 8GW 63 
8GW H21 H21 H 0 1 N N N -6.264  -11.290 -18.002 -1.432  5.330  -0.741 H21 8GW 64 
8GW H22 H22 H 0 1 N N N -12.452 -17.398 -17.479 -2.207  -2.726 -0.215 H22 8GW 65 
8GW H23 H23 H 0 1 N N N -13.050 -18.461 -18.798 -2.989  -3.671 1.074  H23 8GW 66 
8GW H24 H24 H 0 1 N N N -11.823 -19.073 -17.638 -3.975  -2.938 -0.214 H24 8GW 67 
8GW H25 H25 H 0 1 N N N -5.050  -18.322 -16.435 -7.383  1.878  0.838  H25 8GW 68 
8GW H26 H26 H 0 1 N N N -4.087  -19.716 -17.032 -7.934  2.248  -0.814 H26 8GW 69 
8GW H27 H27 H 0 1 N N N -5.222  -18.868 -18.137 -9.124  2.005  0.487  H27 8GW 70 
8GW H28 H28 H 0 1 N N N -7.008  -22.038 -17.277 -9.482  -0.276 1.443  H28 8GW 71 
8GW H29 H29 H 0 1 N N N -6.369  -21.044 -18.630 -8.547  -1.658 0.822  H29 8GW 72 
8GW H30 H30 H 0 1 N N N -5.235  -21.892 -17.526 -7.741  -0.402 1.793  H30 8GW 73 
8GW H31 H31 H 0 1 N N N -5.832  -19.723 -14.599 -9.064  0.486  -2.177 H31 8GW 74 
8GW H32 H32 H 0 1 N N N -6.631  -21.298 -14.925 -9.319  -1.139 -1.497 H32 8GW 75 
8GW H33 H33 H 0 1 N N N -4.875  -21.097 -15.249 -10.254 0.243  -0.876 H33 8GW 76 
8GW H34 H34 H 0 1 N N N -14.901 -7.719  -17.758 4.401   3.404  0.140  H34 8GW 77 
8GW H35 H35 H 0 1 N N N -15.362 -9.232  -18.610 6.156   3.265  -0.126 H35 8GW 78 
8GW H36 H36 H 0 1 N N N -10.376 -19.693 -19.476 -2.132  -0.479 2.763  H36 8GW 79 
8GW H37 H37 H 0 1 N N N -11.634 -19.106 -20.616 -1.880  -2.241 2.766  H37 8GW 80 
8GW H38 H38 H 0 1 N N N -9.948  -18.502 -20.750 -1.126  -1.237 1.505  H38 8GW 81 
8GW H39 H39 H 0 1 N N N -11.800 -15.663 -19.218 -5.369  -1.785 1.510  H39 8GW 82 
8GW H40 H40 H 0 1 N N N -10.772 -16.169 -20.602 -4.384  -2.519 2.798  H40 8GW 83 
8GW H41 H41 H 0 1 N N N -12.458 -16.773 -20.467 -4.595  -0.753 2.736  H41 8GW 84 
8GW H42 H42 H 0 1 N N N -8.650  -11.774 -17.756 1.375   2.689  -0.964 H42 8GW 85 
8GW H43 H43 H 0 1 N N N -13.115 -7.244  -19.582 5.092   2.266  2.561  H43 8GW 86 
8GW H44 H44 H 0 1 N N N -13.941 -10.240 -20.270 7.606   3.869  1.587  H44 8GW 87 
8GW H45 H45 H 0 1 N N N -12.835 -9.245  -21.277 7.325   3.224  3.292  H45 8GW 88 
8GW H46 H46 H 0 1 N Y N -12.502 -10.821 -15.073 5.617   -0.960 -1.121 H46 8GW 89 
8GW H47 H47 H 0 1 N N N -9.871  -18.872 -16.858 -4.536  -0.865 -1.378 H47 8GW 90 
8GW H48 H48 H 0 1 N N N -11.164 -13.151 -15.289 2.340   0.196  -2.207 H48 8GW 91 
8GW H49 H49 H 0 1 N N N -12.576 -9.198  -17.860 5.198   0.780  0.813  H49 8GW 92 
8GW H50 H50 H 0 1 N N N -16.120 -16.914 -14.999 3.663   -4.512 2.406  H50 8GW 93 
8GW H51 H51 H 0 1 N N N -7.991  -19.512 -15.851 -6.842  -0.614 -1.642 H51 8GW 94 
8GW H52 H52 H 0 1 N N N -10.703 -10.871 -16.580 3.905   -0.102 -3.303 H52 8GW 95 
# 
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 
8GW C2  C5  SING N N 1  
8GW C2  C4  SING N N 2  
8GW C5  C4  SING N N 3  
8GW C31 C30 SING N N 4  
8GW C32 C30 SING N N 5  
8GW C4  C3  SING N N 6  
8GW C30 C11 SING N N 7  
8GW C30 C26 SING N N 8  
8GW C13 C16 SING N N 9  
8GW C13 N13 SING N N 10 
8GW O29 C9  DOUB N N 11 
8GW C16 C34 SING N N 12 
8GW C16 C18 SING N N 13 
8GW O38 C15 DOUB N N 14 
8GW C3  N2  SING N N 15 
8GW C11 N10 SING N N 16 
8GW C11 C12 SING N N 17 
8GW N13 C12 SING N N 18 
8GW N13 C14 SING N N 19 
8GW C9  N10 SING N N 20 
8GW C9  N8  SING N N 21 
8GW C34 C18 SING N N 22 
8GW C34 C14 SING N N 23 
8GW C25 C18 SING N N 24 
8GW C28 C7  SING N N 25 
8GW N2  C1  SING N N 26 
8GW C18 C23 SING N N 27 
8GW C12 O33 DOUB N N 28 
8GW C15 C14 SING N N 29 
8GW C15 N16 SING N N 30 
8GW C21 C22 SING N N 31 
8GW C21 C20 SING N N 32 
8GW C27 C7  SING N N 33 
8GW C22 N23 SING N N 34 
8GW O9  C8  SING N N 35 
8GW N8  C7  SING N N 36 
8GW C7  C29 SING N N 37 
8GW C1  C8  SING N N 38 
8GW C1  O5  DOUB N N 39 
8GW C17 N16 SING N N 40 
8GW C17 C8  SING N N 41 
8GW C17 C19 SING N N 42 
8GW C20 C19 SING N N 43 
8GW C20 C24 SING N N 44 
8GW N23 C24 SING N N 45 
8GW C24 O26 DOUB N N 46 
8GW C11 H1  SING N N 47 
8GW C13 H2  SING N N 48 
8GW C13 H3  SING N N 49 
8GW C14 H4  SING N N 50 
8GW C16 H5  SING N N 51 
8GW C17 H6  SING N N 52 
8GW C19 H7  SING N N 53 
8GW C19 H8  SING N N 54 
8GW C2  H9  SING N N 55 
8GW C2  H10 SING N N 56 
8GW C20 H11 SING N N 57 
8GW C21 H12 SING N N 58 
8GW C21 H13 SING N N 59 
8GW C22 H14 SING N N 60 
8GW C22 H15 SING N N 61 
8GW C23 H16 SING N N 62 
8GW C23 H17 SING N N 63 
8GW C23 H18 SING N N 64 
8GW C25 H19 SING N N 65 
8GW C25 H20 SING N N 66 
8GW C25 H21 SING N N 67 
8GW C26 H22 SING N N 68 
8GW C26 H23 SING N N 69 
8GW C26 H24 SING N N 70 
8GW C27 H25 SING N N 71 
8GW C27 H26 SING N N 72 
8GW C27 H27 SING N N 73 
8GW C28 H28 SING N N 74 
8GW C28 H29 SING N N 75 
8GW C28 H30 SING N N 76 
8GW C29 H31 SING N N 77 
8GW C29 H32 SING N N 78 
8GW C29 H33 SING N N 79 
8GW C3  H34 SING N N 80 
8GW C3  H35 SING N N 81 
8GW C31 H36 SING N N 82 
8GW C31 H37 SING N N 83 
8GW C31 H38 SING N N 84 
8GW C32 H39 SING N N 85 
8GW C32 H40 SING N N 86 
8GW C32 H41 SING N N 87 
8GW C34 H42 SING N N 88 
8GW C4  H43 SING N N 89 
8GW C5  H44 SING N N 90 
8GW C5  H45 SING N N 91 
8GW C8  H46 SING N N 92 
8GW N10 H47 SING N N 93 
8GW N16 H48 SING N N 94 
8GW N2  H49 SING N N 95 
8GW N23 H50 SING N N 96 
8GW N8  H51 SING N N 97 
8GW O9  H52 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 
8GW SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NCC3CC3)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C"                                                                                                                                                                         
8GW InChI            InChI                1.03  "InChI=1S/C31H52N6O6/c1-29(2,3)23(35-28(43)36-30(4,5)6)27(42)37-15-18-20(31(18,7)8)21(37)25(40)34-19(13-17-11-12-32-24(17)39)22(38)26(41)33-14-16-9-10-16/h16-23,38H,9-15H2,1-8H3,(H,32,39)(H,33,41)(H,34,40)(H2,35,36,43)/t17-,18-,19-,20-,21-,22+,23+/m0/s1" 
8GW InChIKey         InChI                1.03  RTEPKJZIQYUGOI-BLTUZGSGSA-N                                                                                                                                                                                                                                    
8GW SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NCC4CC4)C2(C)C)C(C)(C)C"                                                                                                                                           
8GW SMILES           CACTVS               3.385 "CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCC4CC4)C2(C)C)C(C)(C)C"                                                                                                                                                      
8GW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NCC4CC4)O)C"                                                                                                                                          
8GW SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)NCC4CC4)O)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 
8GW "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                                              
8GW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(2~{S},3~{R})-4-(cyclopropylmethylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-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 
8GW "Create component" 2021-09-16 RCSB 
8GW "Initial release"  2022-07-27 RCSB 
# 
