data_OZ6
# 
_chem_comp.id                                    OZ6 
_chem_comp.name                                  "(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H43 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-28 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        505.650 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OZ6 
_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        8IFP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
OZ6 N1  N1  N 0 1 N N N 19.689 15.609 27.165 0.043  0.942  -0.047 N1  OZ6 1  
OZ6 N3  N2  N 0 1 N N N 16.859 9.507  28.404 -4.794 -2.299 2.228  N3  OZ6 2  
OZ6 C4  C1  C 0 1 N N S 20.129 15.177 29.540 2.243  -0.074 -0.544 C4  OZ6 3  
OZ6 C5  C2  C 0 1 N N N 19.240 15.058 28.305 0.913  -0.065 0.165  C5  OZ6 4  
OZ6 C6  C3  C 0 1 N N N 20.942 16.364 27.020 0.242  2.156  -0.872 C6  OZ6 5  
OZ6 C7  C4  C 0 1 N N S 20.885 16.919 25.610 -0.421 3.291  -0.061 C7  OZ6 6  
OZ6 C8  C5  C 0 1 N N S 18.935 15.456 25.919 -1.331 1.082  0.488  C8  OZ6 7  
OZ6 C10 C6  C 0 1 N N S 17.738 12.137 24.488 -4.590 0.013  -1.213 C10 OZ6 8  
OZ6 C13 C7  C 0 1 N N S 17.259 11.097 26.774 -5.066 -2.171 -0.096 C13 OZ6 9  
OZ6 C15 C8  C 0 1 N N N 18.308 9.531  28.242 -6.146 -2.797 1.951  C15 OZ6 10 
OZ6 C17 C9  C 0 1 N N R 19.621 16.401 24.949 -1.456 2.585  0.839  C17 OZ6 11 
OZ6 C20 C10 C 0 1 N N N 20.007 18.780 24.049 -0.452 4.634  2.187  C20 OZ6 12 
OZ6 C21 C11 C 0 1 N N N 19.678 16.863 31.257 4.535  -0.559 0.125  C21 OZ6 13 
OZ6 C22 C12 C 0 1 N N N 18.791 18.544 32.928 6.864  -0.961 0.719  C22 OZ6 14 
OZ6 C24 C13 C 0 1 N N N 17.688 18.509 33.975 7.293  -1.227 -0.726 C24 OZ6 15 
OZ6 C26 C14 C 0 1 N N N 21.853 14.086 30.984 3.446  -0.791 -2.613 C26 OZ6 16 
OZ6 C1  C15 C 0 1 N N N 19.705 12.905 30.544 1.564  -2.171 -1.721 C1  OZ6 17 
OZ6 C11 C16 C 0 1 N N N 17.294 12.069 23.016 -5.213 1.257  -1.793 C11 OZ6 18 
OZ6 C12 C17 C 0 1 N N N 16.749 11.361 25.359 -5.678 -0.852 -0.574 C12 OZ6 19 
OZ6 C14 C18 C 0 1 N N N 18.469 10.182 26.882 -6.167 -3.115 0.440  C14 OZ6 20 
OZ6 C16 C19 C 0 1 N N N 16.237 10.419 27.668 -4.168 -1.929 1.097  C16 OZ6 21 
OZ6 C18 C20 C 0 1 N N N 19.784 17.874 25.241 -0.208 3.314  1.454  C18 OZ6 22 
OZ6 C19 C21 C 0 1 N N N 19.008 18.558 26.346 0.908  2.438  2.029  C19 OZ6 23 
OZ6 C2  C22 C 0 1 N N N 20.759 13.840 29.943 2.088  -0.746 -1.910 C2  OZ6 24 
OZ6 C23 C23 C 0 1 N N N 18.478 19.606 31.883 7.659  -1.868 1.661  C23 OZ6 25 
OZ6 C25 C24 C 0 1 N N N 20.124 18.839 33.602 7.135  0.503  1.070  C25 OZ6 26 
OZ6 C3  C25 C 0 1 N N N 21.387 13.155 28.726 1.099  0.053  -2.762 C3  OZ6 27 
OZ6 C9  C26 C 0 1 N N N 19.001 14.023 25.399 -2.344 0.696  -0.559 C9  OZ6 28 
OZ6 N2  N3  N 0 1 N N N 17.852 13.516 24.933 -3.605 0.389  -0.196 N2  OZ6 29 
OZ6 N4  N4  N 0 1 N N N 19.346 15.711 30.640 3.219  -0.817 0.257  N4  OZ6 30 
OZ6 N5  N5  N 0 1 N N N 18.844 17.229 32.256 5.433  -1.242 0.862  N5  OZ6 31 
OZ6 O1  O1  O 0 1 N N N 17.931 11.453 22.223 -4.870 2.345  -1.398 O1  OZ6 32 
OZ6 O2  O2  O 0 1 N N N 15.026 10.686 27.715 -3.045 -1.476 1.041  O2  OZ6 33 
OZ6 O3  O3  O 0 1 N N N 20.051 13.380 25.444 -2.024 0.660  -1.728 O3  OZ6 34 
OZ6 O4  O4  O 0 1 N N N 18.157 14.481 28.346 0.626  -0.965 0.927  O4  OZ6 35 
OZ6 O5  O5  O 0 1 N N N 20.694 17.498 30.919 4.913  0.290  -0.659 O5  OZ6 36 
OZ6 H1  H1  H 0 1 N N N 16.383 8.868  29.008 -4.403 -2.240 3.114  H1  OZ6 37 
OZ6 H2  H2  H 0 1 N N N 20.943 15.879 29.307 2.589  0.951  -0.680 H2  OZ6 38 
OZ6 H3  H3  H 0 1 N N N 21.812 15.702 27.143 1.305  2.355  -1.005 H3  OZ6 39 
OZ6 H4  H4  H 0 1 N N N 20.994 17.179 27.757 -0.247 2.042  -1.839 H4  OZ6 40 
OZ6 H5  H5  H 0 1 N N N 21.812 16.934 25.019 -0.652 4.218  -0.585 H5  OZ6 41 
OZ6 H6  H6  H 0 1 N N N 17.886 15.756 26.058 -1.456 0.471  1.381  H6  OZ6 42 
OZ6 H7  H7  H 0 1 N N N 18.721 11.650 24.569 -4.096 -0.550 -2.005 H7  OZ6 43 
OZ6 H8  H8  H 0 1 N N N 17.521 12.065 27.227 -4.512 -2.650 -0.903 H8  OZ6 44 
OZ6 H9  H9  H 0 1 N N N 18.727 8.514  28.249 -6.342 -3.700 2.530  H9  OZ6 45 
OZ6 H10 H10 H 0 1 N N N 18.787 10.130 29.030 -6.886 -2.031 2.187  H10 OZ6 46 
OZ6 H11 H11 H 0 1 N N N 19.695 16.081 23.899 -2.453 2.994  1.005  H11 OZ6 47 
OZ6 H12 H12 H 0 1 N N N 20.110 19.820 24.392 -1.129 4.465  3.024  H12 OZ6 48 
OZ6 H13 H13 H 0 1 N N N 20.924 18.475 23.523 0.495  5.024  2.559  H13 OZ6 49 
OZ6 H14 H14 H 0 1 N N N 19.149 18.703 23.365 -0.897 5.354  1.500  H14 OZ6 50 
OZ6 H15 H15 H 0 1 N N N 17.920 17.740 34.727 8.358  -1.018 -0.833 H15 OZ6 51 
OZ6 H16 H16 H 0 1 N N N 17.617 19.491 34.465 7.101  -2.270 -0.977 H16 OZ6 52 
OZ6 H17 H17 H 0 1 N N N 16.730 18.271 33.490 6.727  -0.581 -1.398 H17 OZ6 53 
OZ6 H18 H18 H 0 1 N N N 21.417 14.578 31.866 4.150  -1.360 -2.007 H18 OZ6 54 
OZ6 H19 H19 H 0 1 N N N 22.297 13.125 31.283 3.336  -1.269 -3.586 H19 OZ6 55 
OZ6 H20 H20 H 0 1 N N N 22.632 14.731 30.552 3.820  0.224  -2.748 H20 OZ6 56 
OZ6 H21 H21 H 0 1 N N N 19.245 13.385 31.420 0.596  -2.138 -1.220 H21 OZ6 57 
OZ6 H22 H22 H 0 1 N N N 18.930 12.695 29.792 1.453  -2.649 -2.694 H22 OZ6 58 
OZ6 H23 H23 H 0 1 N N N 20.183 11.963 30.851 2.268  -2.740 -1.115 H23 OZ6 59 
OZ6 H24 H24 H 0 1 N N N 16.398 12.584 22.701 -5.966 1.174  -2.563 H24 OZ6 60 
OZ6 H25 H25 H 0 1 N N N 15.817 11.941 25.428 -6.111 -0.324 0.275  H25 OZ6 61 
OZ6 H26 H26 H 0 1 N N N 16.545 10.394 24.877 -6.456 -1.058 -1.309 H26 OZ6 62 
OZ6 H27 H27 H 0 1 N N N 18.462 9.427  26.082 -7.135 -2.875 0.000  H27 OZ6 63 
OZ6 H28 H28 H 0 1 N N N 19.403 10.760 26.832 -5.907 -4.159 0.261  H28 OZ6 64 
OZ6 H29 H29 H 0 1 N N N 18.873 17.861 27.186 1.306  1.796  1.243  H29 OZ6 65 
OZ6 H30 H30 H 0 1 N N N 19.563 19.443 26.690 1.704  3.072  2.418  H30 OZ6 66 
OZ6 H31 H31 H 0 1 N N N 18.024 18.868 25.965 0.508  1.822  2.834  H31 OZ6 67 
OZ6 H32 H32 H 0 1 N N N 18.434 20.594 32.365 7.353  -1.679 2.690  H32 OZ6 68 
OZ6 H33 H33 H 0 1 N N N 19.265 19.608 31.115 7.466  -2.911 1.410  H33 OZ6 69 
OZ6 H34 H34 H 0 1 N N N 17.508 19.384 31.414 8.723  -1.659 1.554  H34 OZ6 70 
OZ6 H35 H35 H 0 1 N N N 20.335 18.064 34.353 6.569  1.148  0.399  H35 OZ6 71 
OZ6 H36 H36 H 0 1 N N N 20.923 18.845 32.846 6.829  0.692  2.099  H36 OZ6 72 
OZ6 H37 H37 H 0 1 N N N 20.077 19.822 34.093 8.199  0.711  0.964  H37 OZ6 73 
OZ6 H38 H38 H 0 1 N N N 21.834 12.198 29.033 1.491  1.056  -2.928 H38 OZ6 74 
OZ6 H39 H39 H 0 1 N N N 20.611 12.971 27.968 0.959  -0.446 -3.720 H39 OZ6 75 
OZ6 H40 H40 H 0 1 N N N 22.167 13.804 28.302 0.143  0.118  -2.243 H40 OZ6 76 
OZ6 H41 H41 H 0 1 N N N 17.046 14.106 24.890 -3.861 0.418  0.740  H41 OZ6 77 
OZ6 H42 H42 H 0 1 N N N 18.537 15.210 30.949 2.918  -1.494 0.883  H42 OZ6 78 
OZ6 H43 H43 H 0 1 N N N 18.195 16.538 32.573 5.132  -1.919 1.488  H43 OZ6 79 
# 
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 
OZ6 O1  C11 DOUB N N 1  
OZ6 C11 C10 SING N N 2  
OZ6 C20 C18 SING N N 3  
OZ6 C10 N2  SING N N 4  
OZ6 C10 C12 SING N N 5  
OZ6 N2  C9  SING N N 6  
OZ6 C17 C18 SING N N 7  
OZ6 C17 C7  SING N N 8  
OZ6 C17 C8  SING N N 9  
OZ6 C18 C7  SING N N 10 
OZ6 C18 C19 SING N N 11 
OZ6 C12 C13 SING N N 12 
OZ6 C9  O3  DOUB N N 13 
OZ6 C9  C8  SING N N 14 
OZ6 C7  C6  SING N N 15 
OZ6 C8  N1  SING N N 16 
OZ6 C13 C14 SING N N 17 
OZ6 C13 C16 SING N N 18 
OZ6 C14 C15 SING N N 19 
OZ6 C6  N1  SING N N 20 
OZ6 N1  C5  SING N N 21 
OZ6 C16 O2  DOUB N N 22 
OZ6 C16 N3  SING N N 23 
OZ6 C15 N3  SING N N 24 
OZ6 C5  O4  DOUB N N 25 
OZ6 C5  C4  SING N N 26 
OZ6 C3  C2  SING N N 27 
OZ6 C4  C2  SING N N 28 
OZ6 C4  N4  SING N N 29 
OZ6 C2  C1  SING N N 30 
OZ6 C2  C26 SING N N 31 
OZ6 N4  C21 SING N N 32 
OZ6 O5  C21 DOUB N N 33 
OZ6 C21 N5  SING N N 34 
OZ6 C23 C22 SING N N 35 
OZ6 N5  C22 SING N N 36 
OZ6 C22 C25 SING N N 37 
OZ6 C22 C24 SING N N 38 
OZ6 N3  H1  SING N N 39 
OZ6 C4  H2  SING N N 40 
OZ6 C6  H3  SING N N 41 
OZ6 C6  H4  SING N N 42 
OZ6 C7  H5  SING N N 43 
OZ6 C8  H6  SING N N 44 
OZ6 C10 H7  SING N N 45 
OZ6 C13 H8  SING N N 46 
OZ6 C15 H9  SING N N 47 
OZ6 C15 H10 SING N N 48 
OZ6 C17 H11 SING N N 49 
OZ6 C20 H12 SING N N 50 
OZ6 C20 H13 SING N N 51 
OZ6 C20 H14 SING N N 52 
OZ6 C24 H15 SING N N 53 
OZ6 C24 H16 SING N N 54 
OZ6 C24 H17 SING N N 55 
OZ6 C26 H18 SING N N 56 
OZ6 C26 H19 SING N N 57 
OZ6 C26 H20 SING N N 58 
OZ6 C1  H21 SING N N 59 
OZ6 C1  H22 SING N N 60 
OZ6 C1  H23 SING N N 61 
OZ6 C11 H24 SING N N 62 
OZ6 C12 H25 SING N N 63 
OZ6 C12 H26 SING N N 64 
OZ6 C14 H27 SING N N 65 
OZ6 C14 H28 SING N N 66 
OZ6 C19 H29 SING N N 67 
OZ6 C19 H30 SING N N 68 
OZ6 C19 H31 SING N N 69 
OZ6 C23 H32 SING N N 70 
OZ6 C23 H33 SING N N 71 
OZ6 C23 H34 SING N N 72 
OZ6 C25 H35 SING N N 73 
OZ6 C25 H36 SING N N 74 
OZ6 C25 H37 SING N N 75 
OZ6 C3  H38 SING N N 76 
OZ6 C3  H39 SING N N 77 
OZ6 C3  H40 SING N N 78 
OZ6 N2  H41 SING N N 79 
OZ6 N4  H42 SING N N 80 
OZ6 N5  H43 SING N N 81 
# 
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 
OZ6 InChI            InChI                1.06  "InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-16-17(26(16,7)8)18(31)21(34)28-15(13-32)11-14-9-10-27-20(14)33/h13-19H,9-12H2,1-8H3,(H,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16-,17-,18-,19+/m0/s1" 
OZ6 InChIKey         InChI                1.06  CWUQSFBFZRKOOX-KOUJMVCDSA-N                                                                                                                                                                                            
OZ6 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=O)C2(C)C)C(C)(C)C"                                                                                                                     
OZ6 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)C=O)C2(C)C)C(C)(C)C"                                                                                                                              
OZ6 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=O)C"                                                                                                                   
OZ6 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=O)C"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           OZ6 
_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        "(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-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 
OZ6 "Create component" 2023-02-28 PDBJ 
OZ6 "Initial release"  2023-10-18 RCSB 
# 
