data_I1Z
# 
_chem_comp.id                                    I1Z 
_chem_comp.name                                  "(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-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                               "C26 H44 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        504.665 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1Z 
_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        7TEH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
I1Z C5  C1  C 0 1 N N N N N N -15.536 -41.143 -17.166 -4.967 -2.507 -0.536 C5  I1Z 1  
I1Z C3  C2  C 0 1 N N N N N N -14.293 -39.782 -15.380 -5.678 -0.137 -0.020 C3  I1Z 2  
I1Z C6  C3  C 0 1 N N N N N N -16.192 -42.535 -17.035 -5.469 -3.812 0.119  C6  I1Z 3  
I1Z C12 C4  C 0 1 N N S N N N -9.813  -40.094 -17.096 -1.046 1.306  0.518  C12 I1Z 4  
I1Z C8  C5  C 0 1 N N N N N N -15.171 -42.057 -14.977 -6.345 -2.085 1.399  C8  I1Z 5  
I1Z C11 C6  C 0 1 N N N N N N -11.147 -39.374 -17.247 -2.177 0.942  -0.409 C11 I1Z 6  
I1Z C15 C7  C 0 1 N N S N N N -10.416 -43.571 -18.569 2.399  -0.172 -0.541 C15 I1Z 7  
I1Z C16 C8  C 0 1 N N N N N N -11.820 -43.975 -19.147 2.261  -0.876 -1.892 C16 I1Z 8  
I1Z C18 C9  C 0 1 N N N N N N -12.420 -42.746 -19.852 3.616  -0.889 -2.602 C18 I1Z 9  
I1Z C17 C10 C 0 1 N N N N N N -12.821 -44.413 -18.053 1.786  -2.313 -1.672 C17 I1Z 10 
I1Z C19 C11 C 0 1 N N N N N N -11.579 -45.132 -20.158 1.241  -0.128 -2.754 C19 I1Z 11 
I1Z C23 C12 C 0 1 N N N N N N -6.738  -46.502 -17.214 6.924  -1.238 0.916  C23 I1Z 12 
I1Z C24 C13 C 0 1 N N N N N N -6.528  -47.347 -18.479 7.391  -1.566 -0.504 C24 I1Z 13 
I1Z C25 C14 C 0 1 N N N N N N -6.572  -47.402 -15.989 7.640  -2.152 1.912  C25 I1Z 14 
I1Z C26 C15 C 0 1 N N N N N N -5.746  -45.330 -17.138 7.252  0.222  1.236  C26 I1Z 15 
I1Z O27 O1  O 0 1 N N N N N N -8.015  -44.672 -19.149 5.086  0.063  -0.567 O27 I1Z 16 
I1Z C1  C16 C 0 1 N N N N N N -13.404 -37.501 -15.779 -5.015 1.706  -1.540 C1  I1Z 17 
I1Z C14 C17 C 0 1 N N N N N N -10.426 -42.359 -17.623 1.047  -0.079 0.118  C14 I1Z 18 
I1Z C2  C18 C 0 1 N N S N N N -13.427 -38.896 -16.299 -4.530 0.468  -0.829 C2  I1Z 19 
I1Z C21 C19 C 0 1 N N N N N N -8.566  -45.033 -18.082 4.641  -0.744 0.226  C21 I1Z 20 
I1Z C29 C20 C 0 1 N N N N N N -9.003  -40.984 -19.249 0.499  2.114  -1.043 C29 I1Z 21 
I1Z C30 C21 C 0 1 N N S N N N -8.204  -39.735 -18.931 0.009  3.366  -0.278 C30 I1Z 22 
I1Z C31 C22 C 0 1 N N N N N N -7.284  -39.691 -17.716 0.305  3.458  1.220  C31 I1Z 23 
I1Z C32 C23 C 0 1 N N N N N N -6.156  -38.656 -17.842 0.234  4.842  1.869  C32 I1Z 24 
I1Z C33 C24 C 0 1 N N N N N N -6.841  -40.919 -16.943 1.370  2.518  1.788  C33 I1Z 25 
I1Z C34 C25 C 0 1 N N R N N N -8.711  -39.157 -17.631 -1.010 2.832  0.749  C34 I1Z 26 
I1Z C4  C26 C 0 1 N N S N N N -14.504 -41.138 -16.018 -5.231 -1.471 0.581  C4  I1Z 27 
I1Z N10 N1  N 0 1 N N N N N N -12.035 -39.363 -16.237 -3.431 0.822  0.072  N10 I1Z 28 
I1Z N13 N2  N 0 1 N N N N N N -9.731  -41.264 -17.968 0.258  0.989  -0.110 N13 I1Z 29 
I1Z N20 N3  N 0 1 N N N N N N -9.813  -44.605 -17.776 3.309  -0.936 0.316  N20 I1Z 30 
I1Z N22 N4  N 0 1 N N N N N N -8.097  -45.916 -17.179 5.478  -1.446 1.014  N22 I1Z 31 
I1Z N36 N5  N 0 1 N N N N N N -14.188 -36.621 -16.271 -4.464 2.836  -1.304 N36 I1Z 32 
I1Z N7  N6  N 0 1 N N N N N N -16.181 -42.721 -15.566 -6.460 -3.394 1.117  N7  I1Z 33 
I1Z O28 O2  O 0 1 N N N N N N -11.120 -42.330 -16.572 0.669  -0.967 0.854  O28 I1Z 34 
I1Z O35 O3  O 0 1 N N N N N N -11.490 -38.877 -18.318 -1.960 0.757  -1.588 O35 I1Z 35 
I1Z O9  O4  O 0 1 N N N N N N -14.827 -42.112 -13.788 -7.035 -1.483 2.195  O9  I1Z 36 
I1Z H1  H1  H 0 1 N N N N N N -15.042 -41.029 -18.142 -3.903 -2.570 -0.767 H1  I1Z 37 
I1Z H2  H2  H 0 1 N N N N N N -16.278 -40.342 -17.034 -5.544 -2.272 -1.430 H2  I1Z 38 
I1Z H3  H3  H 0 1 N N N N N N -13.785 -39.910 -14.413 -5.958 0.546  0.782  H3  I1Z 39 
I1Z H4  H4  H 0 1 N N N N N N -15.268 -39.298 -15.221 -6.536 -0.302 -0.672 H4  I1Z 40 
I1Z H5  H5  H 0 1 N N N N N N -17.217 -42.537 -17.434 -5.934 -4.455 -0.629 H5  I1Z 41 
I1Z H6  H6  H 0 1 N N N N N N -15.599 -43.309 -17.544 -4.643 -4.333 0.603  H6  I1Z 42 
I1Z H7  H7  H 0 1 N N N N N N -9.624  -40.354 -16.044 -1.149 0.780  1.467  H7  I1Z 43 
I1Z H8  H8  H 0 1 N N N N N N -9.760  -43.334 -19.420 2.799  0.831  -0.693 H8  I1Z 44 
I1Z H9  H9  H 0 1 N N N N N N -12.581 -41.943 -19.117 4.343  -1.421 -1.988 H9  I1Z 45 
I1Z H10 H10 H 0 1 N N N N N N -11.727 -42.396 -20.631 3.518  -1.390 -3.565 H10 I1Z 46 
I1Z H11 H11 H 0 1 N N N N N N -13.381 -43.020 -20.312 3.954  0.135  -2.759 H11 I1Z 47 
I1Z H12 H12 H 0 1 N N N N N N -12.980 -43.584 -17.347 0.821  -2.304 -1.167 H12 I1Z 48 
I1Z H13 H13 H 0 1 N N N N N N -13.779 -44.685 -18.520 1.688  -2.815 -2.635 H13 I1Z 49 
I1Z H14 H14 H 0 1 N N N N N N -12.417 -45.282 -17.513 2.513  -2.846 -1.058 H14 I1Z 50 
I1Z H15 H15 H 0 1 N N N N N N -11.151 -45.997 -19.631 1.606  0.879  -2.957 H15 I1Z 51 
I1Z H16 H16 H 0 1 N N N N N N -12.535 -45.421 -20.619 1.102  -0.660 -3.695 H16 I1Z 52 
I1Z H17 H17 H 0 1 N N N N N N -10.881 -44.797 -20.939 0.290  -0.071 -2.225 H17 I1Z 53 
I1Z H18 H18 H 0 1 N N N N N N -5.511  -47.767 -18.475 6.881  -0.914 -1.214 H18 I1Z 54 
I1Z H19 H19 H 0 1 N N N N N N -7.263  -48.165 -18.499 8.468  -1.411 -0.577 H19 I1Z 55 
I1Z H20 H20 H 0 1 N N N N N N -6.659  -46.714 -19.369 7.158  -2.606 -0.732 H20 I1Z 56 
I1Z H21 H21 H 0 1 N N N N N N -6.720  -46.809 -15.075 7.407  -3.192 1.684  H21 I1Z 57 
I1Z H22 H22 H 0 1 N N N N N N -7.316  -48.211 -16.025 8.717  -1.997 1.839  H22 I1Z 58 
I1Z H23 H23 H 0 1 N N N N N N -5.560  -47.834 -15.986 7.308  -1.919 2.924  H23 I1Z 59 
I1Z H24 H24 H 0 1 N N N N N N -5.930  -44.752 -16.220 6.920  0.455  2.248  H24 I1Z 60 
I1Z H25 H25 H 0 1 N N N N N N -4.718  -45.720 -17.125 8.329  0.377  1.163  H25 I1Z 61 
I1Z H26 H26 H 0 1 N N N N N N -5.880  -44.679 -18.014 6.742  0.873  0.527  H26 I1Z 62 
I1Z H27 H27 H 0 1 N N N N N N -12.723 -37.233 -14.985 -5.827 1.638  -2.249 H27 I1Z 63 
I1Z H28 H28 H 0 1 N N N N N N -13.812 -38.926 -17.329 -4.180 -0.258 -1.562 H28 I1Z 64 
I1Z H29 H29 H 0 1 N N N N N N -9.710  -40.801 -20.072 -0.077 1.978  -1.958 H29 I1Z 65 
I1Z H30 H30 H 0 1 N N N N N N -8.339  -41.819 -19.515 1.561  2.199  -1.270 H30 I1Z 66 
I1Z H31 H31 H 0 1 N N N N N N -7.992  -39.038 -19.756 -0.146 4.280  -0.852 H31 I1Z 67 
I1Z H32 H32 H 0 1 N N N N N N -5.534  -38.678 -16.935 -0.177 5.557  1.156  H32 I1Z 68 
I1Z H33 H33 H 0 1 N N N N N N -5.535  -38.895 -18.718 -0.406 4.798  2.750  H33 I1Z 69 
I1Z H34 H34 H 0 1 N N N N N N -6.591  -37.653 -17.964 1.235  5.157  2.163  H34 I1Z 70 
I1Z H35 H35 H 0 1 N N N N N N -6.183  -40.615 -16.116 2.242  3.098  2.091  H35 I1Z 71 
I1Z H36 H36 H 0 1 N N N N N N -7.724  -41.436 -16.538 0.966  1.991  2.652  H36 I1Z 72 
I1Z H37 H37 H 0 1 N N N N N N -6.295  -41.598 -17.615 1.661  1.796  1.025  H37 I1Z 73 
I1Z H38 H38 H 0 1 N N N N N N -8.865  -38.071 -17.554 -1.951 3.345  0.946  H38 I1Z 74 
I1Z H39 H39 H 0 1 N N N N N N -13.549 -41.566 -16.356 -4.338 -1.333 1.192  H39 I1Z 75 
I1Z H40 H40 H 0 1 N N N N N N -11.716 -39.708 -15.354 -3.605 0.970  1.015  H40 I1Z 76 
I1Z H41 H41 H 0 1 N N N N N N -10.309 -45.005 -17.005 2.954  -1.579 0.949  H41 I1Z 77 
I1Z H42 H42 H 0 1 N N N N N N -8.707  -46.194 -16.437 5.122  -2.090 1.647  H42 I1Z 78 
I1Z H43 H43 H 0 1 N N N N N N -14.071 -35.729 -15.834 -4.777 3.633  -1.761 H43 I1Z 79 
I1Z H44 H44 H 0 1 N N N N N N -16.848 -43.276 -15.069 -7.114 -3.986 1.520  H44 I1Z 80 
# 
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 
I1Z C19 C16 SING N N 1  
I1Z C18 C16 SING N N 2  
I1Z C29 C30 SING N N 3  
I1Z C29 N13 SING N N 4  
I1Z O27 C21 DOUB N N 5  
I1Z C16 C15 SING N N 6  
I1Z C16 C17 SING N N 7  
I1Z C30 C31 SING N N 8  
I1Z C30 C34 SING N N 9  
I1Z C15 N20 SING N N 10 
I1Z C15 C14 SING N N 11 
I1Z C24 C23 SING N N 12 
I1Z O35 C11 DOUB N N 13 
I1Z C21 N20 SING N N 14 
I1Z C21 N22 SING N N 15 
I1Z N13 C14 SING N N 16 
I1Z N13 C12 SING N N 17 
I1Z C32 C31 SING N N 18 
I1Z C31 C34 SING N N 19 
I1Z C31 C33 SING N N 20 
I1Z C34 C12 SING N N 21 
I1Z C14 O28 DOUB N N 22 
I1Z C11 C12 SING N N 23 
I1Z C11 N10 SING N N 24 
I1Z C23 N22 SING N N 25 
I1Z C23 C26 SING N N 26 
I1Z C23 C25 SING N N 27 
I1Z C5  C6  SING N N 28 
I1Z C5  C4  SING N N 29 
I1Z C6  N7  SING N N 30 
I1Z C2  N10 SING N N 31 
I1Z C2  C1  SING N N 32 
I1Z C2  C3  SING N N 33 
I1Z N36 C1  DOUB N N 34 
I1Z C4  C3  SING N N 35 
I1Z C4  C8  SING N N 36 
I1Z N7  C8  SING N N 37 
I1Z C8  O9  DOUB N N 38 
I1Z C5  H1  SING N N 39 
I1Z C5  H2  SING N N 40 
I1Z C3  H3  SING N N 41 
I1Z C3  H4  SING N N 42 
I1Z C6  H5  SING N N 43 
I1Z C6  H6  SING N N 44 
I1Z C12 H7  SING N N 45 
I1Z C15 H8  SING N N 46 
I1Z C18 H9  SING N N 47 
I1Z C18 H10 SING N N 48 
I1Z C18 H11 SING N N 49 
I1Z C17 H12 SING N N 50 
I1Z C17 H13 SING N N 51 
I1Z C17 H14 SING N N 52 
I1Z C19 H15 SING N N 53 
I1Z C19 H16 SING N N 54 
I1Z C19 H17 SING N N 55 
I1Z C24 H18 SING N N 56 
I1Z C24 H19 SING N N 57 
I1Z C24 H20 SING N N 58 
I1Z C25 H21 SING N N 59 
I1Z C25 H22 SING N N 60 
I1Z C25 H23 SING N N 61 
I1Z C26 H24 SING N N 62 
I1Z C26 H25 SING N N 63 
I1Z C26 H26 SING N N 64 
I1Z C1  H27 SING N N 65 
I1Z C2  H28 SING N N 66 
I1Z C29 H29 SING N N 67 
I1Z C29 H30 SING N N 68 
I1Z C30 H31 SING N N 69 
I1Z C32 H32 SING N N 70 
I1Z C32 H33 SING N N 71 
I1Z C32 H34 SING N N 72 
I1Z C33 H35 SING N N 73 
I1Z C33 H36 SING N N 74 
I1Z C33 H37 SING N N 75 
I1Z C34 H38 SING N N 76 
I1Z C4  H39 SING N N 77 
I1Z N10 H40 SING N N 78 
I1Z N20 H41 SING N N 79 
I1Z N22 H42 SING N N 80 
I1Z N36 H43 SING N N 81 
I1Z N7  H44 SING N N 82 
# 
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 
I1Z SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C"                                                                                                                                                               
I1Z InChI            InChI                1.03  "InChI=1S/C26H44N6O4/c1-24(2,3)19(30-23(36)31-25(4,5)6)22(35)32-13-16-17(26(16,7)8)18(32)21(34)29-15(12-27)11-14-9-10-28-20(14)33/h12,14-19,27H,9-11,13H2,1-8H3,(H,28,33)(H,29,34)(H2,30,31,36)/b27-12-/t14-,15-,16-,17-,18-,19+/m0/s1" 
I1Z InChIKey         InChI                1.03  NJQHWGAQENWSGZ-CSXXOYNESA-N                                                                                                                                                                                                             
I1Z 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=N)C2(C)C)C(C)(C)C"                                                                                                                                      
I1Z 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=N)C2(C)C)C(C)(C)C"                                                                                                                                               
I1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C"                                                                                                                                
I1Z 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=N)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 
I1Z "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                                     
I1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-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 
I1Z "Create component" 2022-01-06 RCSB 
I1Z "Initial release"  2022-03-02 RCSB 
I1Z "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            I1Z 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
