data_A1IFL
# 
_chem_comp.id                                    A1IFL 
_chem_comp.name                                  "(2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H57 N5 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "epoxyketone inhibitor 42" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-24 
_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                        719.865 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IFL 
_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        9FT0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IFL C1  C1  C 0 1 N N N N N N 60.810 -134.603 37.356 -2.040  0.017  0.228  C1  A1IFL 1   
A1IFL C2  C2  C 0 1 Y N N N N N 58.921 -136.988 38.072 -1.791  -2.633 -0.893 C2  A1IFL 2   
A1IFL C3  C3  C 0 1 N N N N N N 62.151 -133.336 35.761 -3.119  2.223  -0.116 C3  A1IFL 3   
A1IFL C4  C4  C 0 1 N N N N N N 63.570 -133.794 35.961 -4.310  2.935  -0.761 C4  A1IFL 4   
A1IFL C5  C5  C 0 1 Y N N N N N 57.575 -136.920 37.776 -2.849  -3.455 -0.556 C5  A1IFL 5   
A1IFL C7  C6  C 0 1 Y N N N N N 58.397 -137.056 40.400 -0.546  -3.461 0.979  C7  A1IFL 6   
A1IFL C9  C7  C 0 1 N N N N N N 65.248 -138.498 47.328 9.332   -1.410 -0.713 C9  A1IFL 7   
A1IFL C11 C8  C 0 1 N N R N N N 63.488 -138.072 43.064 5.058   -1.054 -1.135 C11 A1IFL 8   
A1IFL C21 C9  C 0 1 N N S N N N 63.437 -136.564 43.577 5.218   -0.039 -0.028 C21 A1IFL 9   
A1IFL C   C10 C 0 1 N N N N N N 59.200 -134.875 34.498 -5.667  0.305  -0.129 C   A1IFL 10  
A1IFL O   O1  O 0 1 N N N N N N 59.408 -136.071 34.344 -5.790  0.745  -1.253 O   A1IFL 11  
A1IFL CA  C11 C 0 1 N N N N N N 58.034 -134.154 33.814 -6.877  -0.174 0.630  CA  A1IFL 12  
A1IFL NB  N1  N 0 1 N N N N N N 56.723 -134.383 34.432 -8.076  -0.004 -0.202 NB  A1IFL 13  
A1IFL OZ  O2  O 0 1 N N N N N N 54.218 -133.213 35.276 -10.686 0.866  -0.764 OZ  A1IFL 14  
A1IFL CD1 C12 C 0 1 N N N N N N 56.550 -133.618 35.654 -9.237  -0.673 0.403  CD1 A1IFL 15  
A1IFL CD2 C13 C 0 1 N N N N N N 55.724 -133.838 33.515 -8.358  1.420  -0.435 CD2 A1IFL 16  
A1IFL CE1 C14 C 0 1 N N N N N N 55.140 -133.787 36.172 -10.446 -0.523 -0.523 CE1 A1IFL 17  
A1IFL CE2 C15 C 0 1 N N N N N N 54.310 -133.908 34.065 -9.577  1.549  -1.353 CE2 A1IFL 18  
A1IFL N   N2  N 0 1 N N N N N N 59.995 -134.071 35.187 -4.447  0.245  0.441  N   A1IFL 19  
A1IFL CA1 C16 C 0 1 N N S N N N 61.186 -134.477 35.906 -3.270  0.711  -0.297 CA1 A1IFL 20  
A1IFL O1  O3  O 0 1 N N N N N N 59.881 -133.958 37.818 -2.137  -0.788 1.131  O1  A1IFL 21  
A1IFL O3  O4  O 0 1 N N N N N N 64.406 -132.955 35.178 -4.169  4.347  -0.591 O3  A1IFL 22  
A1IFL N1  N3  N 0 1 N N N N N N 61.517 -135.485 38.058 -0.833  0.286  -0.308 N1  A1IFL 23  
A1IFL CA2 C17 C 0 1 N N S N N N 61.231 -135.717 39.470 0.361   -0.393 0.199  CA2 A1IFL 24  
A1IFL CB  C18 C 0 1 N N N N N N 60.659 -137.110 39.645 0.515   -1.745 -0.501 CB  A1IFL 25  
A1IFL CG  C19 C 0 1 Y N N N N N 59.324 -137.054 39.380 -0.640  -2.638 -0.127 CG  A1IFL 26  
A1IFL CZ  C20 C 0 1 Y N N N N N 56.640 -136.916 38.789 -2.756  -4.286 0.551  CZ  A1IFL 27  
A1IFL OH  O5  O 0 1 N N N N N N 55.327 -136.854 38.478 -3.795  -5.096 0.884  OH  A1IFL 28  
A1IFL CM  C21 C 0 1 N N N N N N 55.082 -137.643 37.315 -3.629  -5.924 2.037  CM  A1IFL 29  
A1IFL C6  C22 C 0 1 Y N N N N N 57.050 -136.985 40.106 -1.599  -4.289 1.317  C6  A1IFL 30  
A1IFL C8  C23 C 0 1 N N N N N N 62.510 -135.620 40.253 1.576   0.455  -0.075 C8  A1IFL 31  
A1IFL O2  O6  O 0 1 N N N N N N 63.590 -135.600 39.686 1.456   1.523  -0.638 O2  A1IFL 32  
A1IFL N4  N4  N 0 1 N N N N N N 62.356 -135.601 41.568 2.796   0.028  0.306  N4  A1IFL 33  
A1IFL C31 C24 C 0 1 N N S N N N 63.500 -135.523 42.466 3.977   0.853  0.040  C31 A1IFL 34  
A1IFL C48 C25 C 0 1 N N N N N N 63.390 -134.178 43.146 4.147   1.879  1.162  C48 A1IFL 35  
A1IFL C49 C26 C 0 1 N N N N N N 64.415 -133.187 42.616 2.964   2.849  1.150  C49 A1IFL 36  
A1IFL C54 C27 C 0 1 N N N N N N 64.820 -133.594 41.246 3.069   3.796  2.347  C54 A1IFL 37  
A1IFL C53 C28 C 0 1 N N N N N N 65.896 -132.663 40.792 1.886   4.767  2.334  C53 A1IFL 38  
A1IFL C52 C29 C 0 1 N N N N N N 65.339 -131.241 40.732 1.907   5.579  1.038  C52 A1IFL 39  
A1IFL C51 C30 C 0 1 N N N N N N 64.794 -130.820 42.081 1.802   4.632  -0.159 C51 A1IFL 40  
A1IFL C50 C31 C 0 1 N N N N N N 63.778 -131.828 42.553 2.985   3.661  -0.147 C50 A1IFL 41  
A1IFL O55 O7  O 0 1 N N N N N N 62.239 -136.291 44.277 5.400   -0.710 1.221  O55 A1IFL 42  
A1IFL OG1 O8  O 0 1 N N N N N N 64.564 -136.328 44.403 6.376   0.758  -0.324 OG1 A1IFL 43  
A1IFL CB1 C32 C 0 1 N N R N N N 64.390 -136.849 45.688 7.596   0.235  -0.009 CB1 A1IFL 44  
A1IFL CG2 C33 C 0 1 N N N N N N 64.773 -135.735 46.647 8.684   1.253  -0.359 CG2 A1IFL 45  
A1IFL CA3 C34 C 0 1 N N S N N N 65.229 -138.130 45.857 7.864   -1.076 -0.781 CA3 A1IFL 46  
A1IFL O4  O9  O 0 1 N N N N N N 64.294 -139.056 47.836 9.693   -2.449 -0.214 O4  A1IFL 47  
A1IFL N2  N5  N 0 1 N N N N N N 64.626 -139.180 45.042 7.096   -2.145 -0.178 N2  A1IFL 48  
A1IFL C56 C35 C 0 1 N N N N N N 64.722 -138.836 43.611 5.774   -2.370 -0.806 C56 A1IFL 49  
A1IFL C57 C36 C 0 1 N N N N N N 63.554 -138.116 41.546 5.641   -0.480 -2.427 C57 A1IFL 50  
A1IFL O58 O10 O 0 1 N N N N N N 62.315 -138.793 43.464 3.667   -1.317 -1.328 O58 A1IFL 51  
A1IFL H1  H1  H 0 1 N N N N N N 59.653 -136.989 37.277 -1.862  -1.990 -1.757 H1  A1IFL 52  
A1IFL H2  H2  H 0 1 N N N N N N 62.051 -132.908 34.753 -2.196  2.556  -0.590 H2  A1IFL 53  
A1IFL H3  H3  H 0 1 N N N N N N 61.913 -132.567 36.511 -3.087  2.460  0.948  H3  A1IFL 54  
A1IFL H4  H4  H 0 1 N N N N N N 63.676 -134.839 35.635 -4.342  2.699  -1.824 H4  A1IFL 55  
A1IFL H5  H5  H 0 1 N N N N N N 63.845 -133.712 37.023 -5.233  2.603  -0.286 H5  A1IFL 56  
A1IFL H6  H6  H 0 1 N N N N N N 57.253 -136.870 36.746 -3.749  -3.451 -1.154 H6  A1IFL 57  
A1IFL H7  H7  H 0 1 N N N N N N 58.724 -137.113 41.428 0.354   -3.464 1.576  H7  A1IFL 58  
A1IFL H8  H8  H 0 1 N N N N N N 66.114 -138.263 47.929 10.062  -0.720 -1.111 H8  A1IFL 59  
A1IFL H9  H9  H 0 1 N N N N N N 57.985 -134.496 32.770 -6.755  -1.227 0.881  H9  A1IFL 60  
A1IFL H10 H10 H 0 1 N N N N N N 58.239 -133.074 33.836 -6.985  0.408  1.546  H10 A1IFL 61  
A1IFL H12 H12 H 0 1 N N N N N N 57.262 -133.976 36.412 -9.015  -1.731 0.543  H12 A1IFL 62  
A1IFL H13 H13 H 0 1 N N N N N N 56.738 -132.554 35.448 -9.458  -0.216 1.368  H13 A1IFL 63  
A1IFL H14 H14 H 0 1 N N N N N N 55.763 -134.409 32.575 -8.566  1.910  0.516  H14 A1IFL 64  
A1IFL H15 H15 H 0 1 N N N N N N 55.970 -132.785 33.315 -7.495  1.889  -0.907 H15 A1IFL 65  
A1IFL H16 H16 H 0 1 N N N N N N 55.051 -133.292 37.150 -11.323 -0.968 -0.053 H16 A1IFL 66  
A1IFL H17 H17 H 0 1 N N N N N N 54.920 -134.859 36.282 -10.245 -1.026 -1.469 H17 A1IFL 67  
A1IFL H18 H18 H 0 1 N N N N N N 53.617 -133.461 33.338 -9.350  1.106  -2.323 H18 A1IFL 68  
A1IFL H19 H19 H 0 1 N N N N N N 54.038 -134.961 34.231 -9.825  2.602  -1.483 H19 A1IFL 69  
A1IFL H20 H20 H 0 1 N N N N N N 59.753 -133.101 35.213 -4.348  -0.106 1.339  H20 A1IFL 70  
A1IFL H21 H21 H 0 1 N N N N N N 61.609 -135.415 35.517 -3.391  0.483  -1.356 H21 A1IFL 71  
A1IFL H22 H22 H 0 1 N N N N N N 65.312 -133.221 35.285 -4.890  4.864  -0.976 H22 A1IFL 72  
A1IFL H23 H23 H 0 1 N N N N N N 62.253 -135.995 37.613 -0.756  0.930  -1.030 H23 A1IFL 73  
A1IFL H24 H24 H 0 1 N N N N N N 60.510 -134.974 39.842 0.262   -0.549 1.273  H24 A1IFL 74  
A1IFL H25 H25 H 0 1 N N N N N N 60.820 -137.453 40.678 0.525   -1.596 -1.580 H25 A1IFL 75  
A1IFL H26 H26 H 0 1 N N N N N N 61.149 -137.805 38.947 1.450   -2.211 -0.190 H26 A1IFL 76  
A1IFL H27 H27 H 0 1 N N N N N N 54.014 -137.596 37.058 -2.777  -6.588 1.887  H27 A1IFL 77  
A1IFL H28 H28 H 0 1 N N N N N N 55.679 -137.255 36.476 -3.453  -5.299 2.912  H28 A1IFL 78  
A1IFL H29 H29 H 0 1 N N N N N N 55.365 -138.687 37.514 -4.529  -6.519 2.190  H29 A1IFL 79  
A1IFL H30 H30 H 0 1 N N N N N N 56.320 -136.983 40.902 -1.524  -4.935 2.180  H30 A1IFL 80  
A1IFL H31 H31 H 0 1 N N N N N N 61.434 -135.641 41.953 2.893   -0.825 0.757  H31 A1IFL 81  
A1IFL H32 H32 H 0 1 N N N N N N 64.449 -135.604 41.916 3.851   1.372  -0.911 H32 A1IFL 82  
A1IFL H33 H33 H 0 1 N N N N N N 62.382 -133.773 42.972 4.184   1.364  2.122  H33 A1IFL 83  
A1IFL H34 H34 H 0 1 N N N N N N 63.550 -134.312 44.226 5.074   2.433  1.011  H34 A1IFL 84  
A1IFL H35 H35 H 0 1 N N N N N N 65.290 -133.163 43.282 2.033   2.287  1.212  H35 A1IFL 85  
A1IFL H36 H36 H 0 1 N N N N N N 63.958 -133.529 40.566 3.055   3.218  3.270  H36 A1IFL 86  
A1IFL H37 H37 H 0 1 N N N N N N 65.200 -134.626 41.259 4.001   4.359  2.285  H37 A1IFL 87  
A1IFL H38 H38 H 0 1 N N N N N N 66.245 -132.964 39.793 0.955   4.205  2.396  H38 A1IFL 88  
A1IFL H39 H39 H 0 1 N N N N N N 66.737 -132.699 41.501 1.961   5.442  3.187  H39 A1IFL 89  
A1IFL H40 H40 H 0 1 N N N N N N 66.143 -130.551 40.436 1.064   6.270  1.029  H40 A1IFL 90  
A1IFL H41 H41 H 0 1 N N N N N N 64.530 -131.202 39.988 2.839   6.141  0.976  H41 A1IFL 91  
A1IFL H42 H42 H 0 1 N N N N N N 65.618 -130.763 42.807 0.870   4.070  -0.097 H42 A1IFL 92  
A1IFL H43 H43 H 0 1 N N N N N N 64.316 -129.833 41.991 1.816   5.210  -1.083 H43 A1IFL 93  
A1IFL H44 H44 H 0 1 N N N N N N 63.418 -131.545 43.553 3.917   4.223  -0.209 H44 A1IFL 94  
A1IFL H45 H45 H 0 1 N N N N N N 62.931 -131.852 41.851 2.910   2.987  -0.999 H45 A1IFL 95  
A1IFL H46 H46 H 0 1 N N N N N N 62.140 -136.911 44.990 4.679   -1.311 1.453  H46 A1IFL 96  
A1IFL H47 H47 H 0 1 N N N N N N 63.333 -137.105 45.854 7.631   0.031  1.062  H47 A1IFL 97  
A1IFL H48 H48 H 0 1 N N N N N N 64.656 -136.086 47.683 8.520   2.169  0.209  H48 A1IFL 98  
A1IFL H49 H49 H 0 1 N N N N N N 65.820 -135.446 46.474 9.661   0.840  -0.109 H49 A1IFL 99  
A1IFL H50 H50 H 0 1 N N N N N N 64.120 -134.866 46.479 8.644   1.474  -1.426 H50 A1IFL 100 
A1IFL H51 H51 H 0 1 N N N N N N 66.257 -137.932 45.518 7.566   -0.953 -1.822 H51 A1IFL 101 
A1IFL H52 H52 H 0 1 N N N N N N 63.663 -139.281 45.293 7.005   -2.009 0.817  H52 A1IFL 102 
A1IFL H54 H54 H 0 1 N N N N N N 64.834 -139.768 43.038 5.152   -2.951 -0.124 H54 A1IFL 103 
A1IFL H55 H55 H 0 1 N N N N N N 65.612 -138.206 43.465 5.911   -2.938 -1.727 H55 A1IFL 104 
A1IFL H56 H56 H 0 1 N N N N N N 64.445 -137.571 41.201 4.906   0.172  -2.899 H56 A1IFL 105 
A1IFL H57 H57 H 0 1 N N N N N N 63.613 -139.162 41.212 6.540   0.093  -2.197 H57 A1IFL 106 
A1IFL H58 H58 H 0 1 N N N N N N 62.652 -137.647 41.126 5.894   -1.295 -3.105 H58 A1IFL 107 
A1IFL H59 H59 H 0 1 N N N N N N 62.245 -138.784 44.411 3.481   -1.961 -2.025 H59 A1IFL 108 
# 
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 
A1IFL CD2 CE2 SING N N 1   
A1IFL CD2 NB  SING N N 2   
A1IFL CA  NB  SING N N 3   
A1IFL CA  C   SING N N 4   
A1IFL CE2 OZ  SING N N 5   
A1IFL O   C   DOUB N N 6   
A1IFL NB  CD1 SING N N 7   
A1IFL C   N   SING N N 8   
A1IFL O3  C4  SING N N 9   
A1IFL N   CA1 SING N N 10  
A1IFL OZ  CE1 SING N N 11  
A1IFL CD1 CE1 SING N N 12  
A1IFL C3  CA1 SING N N 13  
A1IFL C3  C4  SING N N 14  
A1IFL CA1 C1  SING N N 15  
A1IFL CM  OH  SING N N 16  
A1IFL C1  O1  DOUB N N 17  
A1IFL C1  N1  SING N N 18  
A1IFL C5  C2  DOUB Y N 19  
A1IFL C5  CZ  SING Y N 20  
A1IFL N1  CA2 SING N N 21  
A1IFL C2  CG  SING Y N 22  
A1IFL OH  CZ  SING N N 23  
A1IFL CZ  C6  DOUB Y N 24  
A1IFL CG  CB  SING N N 25  
A1IFL CG  C7  DOUB Y N 26  
A1IFL CA2 CB  SING N N 27  
A1IFL CA2 C8  SING N N 28  
A1IFL O2  C8  DOUB N N 29  
A1IFL C6  C7  SING Y N 30  
A1IFL C8  N4  SING N N 31  
A1IFL C52 C53 SING N N 32  
A1IFL C52 C51 SING N N 33  
A1IFL C53 C54 SING N N 34  
A1IFL C54 C49 SING N N 35  
A1IFL C57 C11 SING N N 36  
A1IFL N4  C31 SING N N 37  
A1IFL C51 C50 SING N N 38  
A1IFL C31 C48 SING N N 39  
A1IFL C31 C21 SING N N 40  
A1IFL C50 C49 SING N N 41  
A1IFL C49 C48 SING N N 42  
A1IFL C11 O58 SING N N 43  
A1IFL C11 C21 SING N N 44  
A1IFL C11 C56 SING N N 45  
A1IFL C21 O55 SING N N 46  
A1IFL C21 OG1 SING N N 47  
A1IFL C56 N2  SING N N 48  
A1IFL OG1 CB1 SING N N 49  
A1IFL N2  CA3 SING N N 50  
A1IFL CB1 CA3 SING N N 51  
A1IFL CB1 CG2 SING N N 52  
A1IFL CA3 C9  SING N N 53  
A1IFL C9  O4  DOUB N N 54  
A1IFL C2  H1  SING N N 55  
A1IFL C3  H2  SING N N 56  
A1IFL C3  H3  SING N N 57  
A1IFL C4  H4  SING N N 58  
A1IFL C4  H5  SING N N 59  
A1IFL C5  H6  SING N N 60  
A1IFL C7  H7  SING N N 61  
A1IFL C9  H8  SING N N 62  
A1IFL CA  H9  SING N N 63  
A1IFL CA  H10 SING N N 64  
A1IFL CD1 H12 SING N N 65  
A1IFL CD1 H13 SING N N 66  
A1IFL CD2 H14 SING N N 67  
A1IFL CD2 H15 SING N N 68  
A1IFL CE1 H16 SING N N 69  
A1IFL CE1 H17 SING N N 70  
A1IFL CE2 H18 SING N N 71  
A1IFL CE2 H19 SING N N 72  
A1IFL N   H20 SING N N 73  
A1IFL CA1 H21 SING N N 74  
A1IFL O3  H22 SING N N 75  
A1IFL N1  H23 SING N N 76  
A1IFL CA2 H24 SING N N 77  
A1IFL CB  H25 SING N N 78  
A1IFL CB  H26 SING N N 79  
A1IFL CM  H27 SING N N 80  
A1IFL CM  H28 SING N N 81  
A1IFL CM  H29 SING N N 82  
A1IFL C6  H30 SING N N 83  
A1IFL N4  H31 SING N N 84  
A1IFL C31 H32 SING N N 85  
A1IFL C48 H33 SING N N 86  
A1IFL C48 H34 SING N N 87  
A1IFL C49 H35 SING N N 88  
A1IFL C54 H36 SING N N 89  
A1IFL C54 H37 SING N N 90  
A1IFL C53 H38 SING N N 91  
A1IFL C53 H39 SING N N 92  
A1IFL C52 H40 SING N N 93  
A1IFL C52 H41 SING N N 94  
A1IFL C51 H42 SING N N 95  
A1IFL C51 H43 SING N N 96  
A1IFL C50 H44 SING N N 97  
A1IFL C50 H45 SING N N 98  
A1IFL O55 H46 SING N N 99  
A1IFL CB1 H47 SING N N 100 
A1IFL CG2 H48 SING N N 101 
A1IFL CG2 H49 SING N N 102 
A1IFL CG2 H50 SING N N 103 
A1IFL CA3 H51 SING N N 104 
A1IFL N2  H52 SING N N 105 
A1IFL C56 H54 SING N N 106 
A1IFL C56 H55 SING N N 107 
A1IFL C57 H56 SING N N 108 
A1IFL C57 H57 SING N N 109 
A1IFL C57 H58 SING N N 110 
A1IFL O58 H59 SING N N 111 
# 
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 
A1IFL InChI            InChI                1.06  "InChI=1S/C36H57N5O10/c1-24-30(22-43)37-23-35(2,47)36(48,51-24)31(20-25-7-5-4-6-8-25)40-34(46)29(19-26-9-11-27(49-3)12-10-26)39-33(45)28(13-16-42)38-32(44)21-41-14-17-50-18-15-41/h9-12,22,24-25,28-31,37,42,47-48H,4-8,13-21,23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t24-,28+,29+,30-,31+,35-,36+/m1/s1" 
A1IFL InChIKey         InChI                1.06  QYIOHDOWDBWIOM-HFFQPBMXSA-N                                                                                                                                                                                                                                                                               
A1IFL SMILES_CANONICAL CACTVS               3.385 "COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1"                                                                                                                                                                                       
A1IFL SMILES           CACTVS               3.385 "COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH](C)[CH](NC[C]4(C)O)C=O)cc1"                                                                                                                                                                                                
A1IFL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O"                                                                                                                                                                                    
A1IFL SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(NCC(C(O1)(C(CC2CCCCC2)NC(=O)C(Cc3ccc(cc3)OC)NC(=O)C(CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O"                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IFL 
_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        "(2~{S})-~{N}-[(2~{S})-1-[[(1~{S})-2-cyclohexyl-1-[(2~{R},3~{S},6~{R},7~{S})-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IFL "Create component"   2024-06-24 PDBE 
A1IFL "Initial release"    2024-07-10 RCSB 
A1IFL "Modify coordinates" 2024-07-06 PDBE 
A1IFL "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IFL 
_pdbx_chem_comp_synonyms.name         "epoxyketone inhibitor 42" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IFL 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C9 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   N 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
