data_A1ARU
# 
_chem_comp.id                                    A1ARU 
_chem_comp.name                                  "O-tert-butyl-N-(trifluoroacetyl)-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H42 F3 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        561.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARU 
_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        9BR0 
_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_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 
A1ARU N    N1  N 0 1 N N N N N N -9.468  -15.742 -17.624 -0.602 0.215  1.205  N    A1ARU 1  
A1ARU C    C1  C 0 1 N N S N N N -9.849  -18.047 -17.979 -2.944 -0.536 0.939  C    A1ARU 2  
A1ARU O    O1  O 0 1 N N N N N N -10.857 -16.790 -16.204 -1.626 0.459  -0.748 O    A1ARU 3  
A1ARU C1   C2  C 0 1 N N N N N N -10.120 -16.801 -17.182 -1.678 0.082  0.404  C1   A1ARU 4  
A1ARU C10  C3  C 0 1 N N N N N N -14.932 -16.036 -14.951 3.420  -1.735 -1.019 C10  A1ARU 5  
A1ARU C11  C4  C 0 1 N N N N N N -9.157  -13.486 -18.381 0.663  2.252  0.721  C11  A1ARU 6  
A1ARU C12  C5  C 0 1 N N N N N N -7.807  -12.912 -17.959 1.908  2.788  0.013  C12  A1ARU 7  
A1ARU C13  C6  C 0 1 N N R N N N -11.143 -18.653 -18.518 -2.805 -2.060 0.943  C13  A1ARU 8  
A1ARU C14  C7  C 0 1 N N N N N N -11.712 -17.751 -19.613 -4.095 -2.688 1.475  C14  A1ARU 9  
A1ARU C15  C8  C 0 1 N N N N N N -7.776  -19.172 -17.439 -4.687 1.033  0.280  C15  A1ARU 10 
A1ARU C16  C9  C 0 1 N N N N N N -6.962  -19.963 -16.421 -5.917 1.382  -0.518 C16  A1ARU 11 
A1ARU C17  C10 C 0 1 N N N N N N -11.955 -20.929 -18.924 -1.618 -3.587 -0.472 C17  A1ARU 12 
A1ARU C18  C11 C 0 1 N N N N N N -12.994 -20.548 -17.873 -2.059 -4.734 0.438  C18  A1ARU 13 
A1ARU C19  C12 C 0 1 N N N N N N -11.388 -22.295 -18.538 -0.243 -3.084 -0.028 C19  A1ARU 14 
A1ARU C2   C13 C 0 1 N N S N N N -9.833  -14.373 -17.338 0.659  0.723  0.660  C2   A1ARU 15 
A1ARU C20  C14 C 0 1 N N N N N N -12.633 -21.036 -20.288 -1.537 -4.084 -1.917 C20  A1ARU 16 
A1ARU C21  C15 C 0 1 N N N N N N -6.931  -12.821 -19.203 1.987  4.305  0.198  C21  A1ARU 17 
A1ARU C22  C16 C 0 1 N N N N N N -5.478  -12.447 -18.930 3.233  4.841  -0.511 C22  A1ARU 18 
A1ARU C23  C17 C 0 1 N N N N N N -4.880  -13.394 -17.901 3.151  4.513  -2.003 C23  A1ARU 19 
A1ARU C24  C18 C 0 1 N N N N N N -5.706  -13.316 -16.629 3.072  2.996  -2.188 C24  A1ARU 20 
A1ARU C25  C19 C 0 1 N N N N N N -7.134  -13.780 -16.902 1.827  2.460  -1.480 C25  A1ARU 21 
A1ARU C3   C20 C 0 1 N N N N N N -11.309 -14.117 -17.406 1.810  0.185  1.470  C3   A1ARU 22 
A1ARU C4   C21 C 0 1 N N S N N N -13.200 -12.917 -16.395 4.122  -0.561 1.662  C4   A1ARU 23 
A1ARU C5   C22 C 0 1 N N N N N N -13.143 -11.447 -16.018 4.785  0.472  2.536  C5   A1ARU 24 
A1ARU C6   C23 C 0 1 N N N N N N -14.108 -13.697 -15.438 5.149  -1.137 0.685  C6   A1ARU 25 
A1ARU C7   C24 C 0 1 N N S N N N -14.151 -15.153 -15.878 4.509  -2.273 -0.117 C7   A1ARU 26 
A1ARU C8   C25 C 0 1 N N N N N N -14.885 -15.292 -17.209 5.536  -2.893 -1.091 C8   A1ARU 27 
A1ARU C9   C26 C 0 1 N N N N N N -15.898 -16.423 -17.025 5.261  -2.100 -2.387 C9   A1ARU 28 
A1ARU F17  F1  F 0 1 N N N N N N -5.663  -19.778 -16.622 -5.604 1.380  -1.881 F17  A1ARU 29 
A1ARU F18  F2  F 0 1 N N N N N N -7.221  -21.257 -16.512 -6.918 0.437  -0.267 F18  A1ARU 30 
A1ARU F19  F3  F 0 1 N N N N N N -7.266  -19.564 -15.198 -6.370 2.652  -0.145 F19  A1ARU 31 
A1ARU N1   N2  N 0 1 N N N N N N -11.863 -13.494 -16.367 3.030  0.063  0.910  N1   A1ARU 32 
A1ARU N2   N3  N 0 1 N N N N N N -15.861 -16.729 -15.609 3.866  -1.654 -2.284 N2   A1ARU 33 
A1ARU N3   N4  N 0 1 N N N N N N -9.082  -19.021 -17.215 -4.072 -0.151 0.089  N3   A1ARU 34 
A1ARU N4   N5  N 0 1 N N N N N N -14.165 -10.718 -16.076 4.363  1.680  2.531  N4   A1ARU 35 
A1ARU O1   O2  O 0 1 N N N N N N -11.943 -14.459 -18.388 1.638  -0.139 2.626  O1   A1ARU 36 
A1ARU O3   O3  O 0 1 N N N N N N -14.705 -16.097 -13.757 2.305  -1.427 -0.655 O3   A1ARU 37 
A1ARU O4   O4  O 0 1 N N N N N N -10.870 -19.977 -18.998 -2.565 -2.520 -0.388 O4   A1ARU 38 
A1ARU O6   O5  O 0 1 N N N N N N -7.247  -18.683 -18.431 -4.250 1.819  1.094  O6   A1ARU 39 
A1ARU HN   H1  H 0 1 N N N N N N -8.664  -15.898 -18.198 -0.664 -0.021 2.144  HN   A1ARU 40 
A1ARU H0   H2  H 0 1 N N N N N N -9.246  -17.752 -18.850 -3.118 -0.184 1.956  H0   A1ARU 41 
A1ARU H111 H3  H 0 0 N N N N N N -9.004  -14.084 -19.291 0.671  2.573  1.763  H111 A1ARU 42 
A1ARU H112 H4  H 0 0 N N N N N N -9.831  -12.646 -18.603 -0.230 2.637  0.229  H112 A1ARU 43 
A1ARU H12  H5  H 0 1 N N N N N N -7.958  -11.902 -17.551 2.797  2.323  0.439  H12  A1ARU 44 
A1ARU H13  H6  H 0 1 N N N N N N -11.872 -18.702 -17.696 -1.971 -2.347 1.583  H13  A1ARU 45 
A1ARU H142 H7  H 0 0 N N N N N N -12.644 -18.188 -20.001 -3.966 -3.767 1.561  H142 A1ARU 46 
A1ARU H141 H8  H 0 0 N N N N N N -11.920 -16.755 -19.196 -4.326 -2.270 2.455  H141 A1ARU 47 
A1ARU H143 H9  H 0 0 N N N N N N -10.981 -17.661 -20.430 -4.914 -2.474 0.787  H143 A1ARU 48 
A1ARU H181 H10 H 0 0 N N N N N N -13.795 -21.302 -17.858 -3.055 -5.068 0.145  H181 A1ARU 49 
A1ARU H183 H11 H 0 0 N N N N N N -12.515 -20.502 -16.884 -1.357 -5.562 0.346  H183 A1ARU 50 
A1ARU H182 H12 H 0 0 N N N N N N -13.421 -19.565 -18.120 -2.082 -4.390 1.472  H182 A1ARU 51 
A1ARU H191 H13 H 0 0 N N N N N N -12.206 -23.028 -18.479 -0.300 -2.730 1.001  H191 A1ARU 52 
A1ARU H192 H14 H 0 0 N N N N N N -10.661 -22.618 -19.297 0.480  -3.898 -0.092 H192 A1ARU 53 
A1ARU H193 H15 H 0 0 N N N N N N -10.889 -22.222 -17.560 0.072  -2.266 -0.677 H193 A1ARU 54 
A1ARU H2   H16 H 0 1 N N N N N N -9.465  -14.089 -16.341 0.763  0.401  -0.377 H2   A1ARU 55 
A1ARU H201 H17 H 0 0 N N N N N N -13.459 -21.761 -20.232 -1.222 -3.267 -2.565 H201 A1ARU 56 
A1ARU H203 H18 H 0 0 N N N N N N -13.028 -20.052 -20.579 -0.814 -4.898 -1.981 H203 A1ARU 57 
A1ARU H202 H19 H 0 0 N N N N N N -11.900 -21.373 -21.036 -2.516 -4.442 -2.233 H202 A1ARU 58 
A1ARU H212 H20 H 0 0 N N N N N N -6.945  -13.800 -19.705 1.098  4.769  -0.228 H212 A1ARU 59 
A1ARU H211 H21 H 0 0 N N N N N N -7.361  -12.060 -19.871 2.045  4.538  1.261  H211 A1ARU 60 
A1ARU H221 H22 H 0 0 N N N N N N -4.903  -12.515 -19.865 3.289  5.921  -0.379 H221 A1ARU 61 
A1ARU H222 H23 H 0 0 N N N N N N -5.433  -11.417 -18.546 4.122  4.376  -0.085 H222 A1ARU 62 
A1ARU H231 H24 H 0 0 N N N N N N -4.897  -14.423 -18.291 2.262  4.978  -2.429 H231 A1ARU 63 
A1ARU H232 H25 H 0 0 N N N N N N -3.842  -13.100 -17.687 4.038  4.895  -2.508 H232 A1ARU 64 
A1ARU H241 H26 H 0 0 N N N N N N -5.254  -13.962 -15.862 3.014  2.763  -3.252 H241 A1ARU 65 
A1ARU H242 H27 H 0 0 N N N N N N -5.724  -12.276 -16.270 3.961  2.531  -1.763 H242 A1ARU 66 
A1ARU H251 H28 H 0 0 N N N N N N -7.714  -13.722 -15.969 1.770  1.380  -1.612 H251 A1ARU 67 
A1ARU H252 H29 H 0 0 N N N N N N -7.111  -14.821 -17.256 0.938  2.925  -1.906 H252 A1ARU 68 
A1ARU H4   H30 H 0 1 N N N N N N -13.613 -13.002 -17.411 3.723  -1.362 2.285  H4   A1ARU 69 
A1ARU H5   H31 H 0 1 N N N N N N -12.206 -11.020 -15.694 5.616  0.193  3.166  H5   A1ARU 70 
A1ARU H62  H32 H 0 1 N N N N N N -13.709 -13.632 -14.415 5.482  -0.354 0.004  H62  A1ARU 71 
A1ARU H61  H33 H 0 1 N N N N N N -15.123 -13.273 -15.464 6.003  -1.523 1.242  H61  A1ARU 72 
A1ARU H7   H34 H 0 1 N N N N N N -13.125 -15.536 -15.983 4.108  -3.033 0.554  H7   A1ARU 73 
A1ARU H82  H35 H 0 1 N N N N N N -15.403 -14.354 -17.458 6.555  -2.727 -0.741 H82  A1ARU 74 
A1ARU H81  H36 H 0 1 N N N N N N -14.175 -15.543 -18.011 5.344  -3.957 -1.235 H81  A1ARU 75 
A1ARU H92  H37 H 0 1 N N N N N N -16.904 -16.094 -17.324 5.928  -1.241 -2.453 H92  A1ARU 76 
A1ARU H91  H38 H 0 1 N N N N N N -15.608 -17.302 -17.619 5.389  -2.743 -3.258 H91  A1ARU 77 
A1ARU HN1  H39 H 0 1 N N N N N N -11.333 -13.418 -15.523 3.185  0.389  0.010  HN1  A1ARU 78 
A1ARU HN2  H40 H 0 1 N N N N N N -16.469 -17.391 -15.171 3.335  -1.341 -3.033 HN2  A1ARU 79 
A1ARU HN3  H41 H 0 1 N N N N N N -9.536  -19.579 -16.520 -4.378 -0.748 -0.612 HN3  A1ARU 80 
A1ARU HN4  H42 H 0 1 N N N N N N -13.970 -9.777  -15.798 4.790  2.345  3.094  HN4  A1ARU 81 
# 
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 
A1ARU O6  C15  DOUB N N 1  
A1ARU N3  C15  SING N N 2  
A1ARU C15 C16  SING N N 3  
A1ARU C   N3   SING N N 4  
A1ARU C13 C    SING N N 5  
A1ARU C1  C    SING N N 6  
A1ARU C14 C13  SING N N 7  
A1ARU O4  C13  SING N N 8  
A1ARU C17 O4   SING N N 9  
A1ARU C18 C17  SING N N 10 
A1ARU C19 C17  SING N N 11 
A1ARU C20 C17  SING N N 12 
A1ARU O   C1   DOUB N N 13 
A1ARU N   C1   SING N N 14 
A1ARU C2  N    SING N N 15 
A1ARU C11 C2   SING N N 16 
A1ARU C3  C2   SING N N 17 
A1ARU C12 C11  SING N N 18 
A1ARU C12 C21  SING N N 19 
A1ARU C25 C12  SING N N 20 
A1ARU C21 C22  SING N N 21 
A1ARU C22 C23  SING N N 22 
A1ARU C23 C24  SING N N 23 
A1ARU C24 C25  SING N N 24 
A1ARU O1  C3   DOUB N N 25 
A1ARU N1  C3   SING N N 26 
A1ARU C4  N1   SING N N 27 
A1ARU C5  C4   SING N N 28 
A1ARU C6  C4   SING N N 29 
A1ARU N4  C5   DOUB N N 30 
A1ARU C7  C6   SING N N 31 
A1ARU C7  C10  SING N N 32 
A1ARU C8  C7   SING N N 33 
A1ARU O3  C10  DOUB N N 34 
A1ARU C10 N2   SING N N 35 
A1ARU C9  C8   SING N N 36 
A1ARU N2  C9   SING N N 37 
A1ARU F17 C16  SING N N 38 
A1ARU F18 C16  SING N N 39 
A1ARU C16 F19  SING N N 40 
A1ARU N   HN   SING N N 41 
A1ARU C   H0   SING N N 42 
A1ARU C11 H111 SING N N 43 
A1ARU C11 H112 SING N N 44 
A1ARU C12 H12  SING N N 45 
A1ARU C13 H13  SING N N 46 
A1ARU C14 H142 SING N N 47 
A1ARU C14 H141 SING N N 48 
A1ARU C14 H143 SING N N 49 
A1ARU C18 H181 SING N N 50 
A1ARU C18 H183 SING N N 51 
A1ARU C18 H182 SING N N 52 
A1ARU C19 H191 SING N N 53 
A1ARU C19 H192 SING N N 54 
A1ARU C19 H193 SING N N 55 
A1ARU C2  H2   SING N N 56 
A1ARU C20 H201 SING N N 57 
A1ARU C20 H203 SING N N 58 
A1ARU C20 H202 SING N N 59 
A1ARU C21 H212 SING N N 60 
A1ARU C21 H211 SING N N 61 
A1ARU C22 H221 SING N N 62 
A1ARU C22 H222 SING N N 63 
A1ARU C23 H231 SING N N 64 
A1ARU C23 H232 SING N N 65 
A1ARU C24 H241 SING N N 66 
A1ARU C24 H242 SING N N 67 
A1ARU C25 H251 SING N N 68 
A1ARU C25 H252 SING N N 69 
A1ARU C4  H4   SING N N 70 
A1ARU C5  H5   SING N N 71 
A1ARU C6  H62  SING N N 72 
A1ARU C6  H61  SING N N 73 
A1ARU C7  H7   SING N N 74 
A1ARU C8  H82  SING N N 75 
A1ARU C8  H81  SING N N 76 
A1ARU C9  H92  SING N N 77 
A1ARU C9  H91  SING N N 78 
A1ARU N1  HN1  SING N N 79 
A1ARU N2  HN2  SING N N 80 
A1ARU N3  HN3  SING N N 81 
A1ARU N4  HN4  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 
A1ARU SMILES           ACDLabs              12.01 "FC(F)(F)C(=O)NC(C(C)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                                   
A1ARU InChI            InChI                1.06  "InChI=1S/C26H42F3N5O5/c1-15(39-25(2,3)4)20(34-24(38)26(27,28)29)23(37)33-19(12-16-8-6-5-7-9-16)22(36)32-18(14-30)13-17-10-11-31-21(17)35/h14-20,30H,5-13H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/b30-14+/t15-,17+,18-,19+,20+/m1/s1" 
A1ARU InChIKey         InChI                1.06  FADYJHKUUQIKCT-QWCXJYJXSA-N                                                                                                                                                                                                                
A1ARU SMILES_CANONICAL CACTVS               3.385 "C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N"                                                                                                                                           
A1ARU SMILES           CACTVS               3.385 "C[CH](OC(C)(C)C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](C[CH]2CCNC2=O)C=N"                                                                                                                                                    
A1ARU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)C(F)(F)F"                                                                                                                                        
A1ARU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)C(F)(F)F)OC(C)(C)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 
A1ARU "SYSTEMATIC NAME" ACDLabs              12.01 "O-tert-butyl-N-(trifluoroacetyl)-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide"                                                                                                           
A1ARU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[2,2,2-tris(fluoranyl)ethanoylamino]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 
A1ARU "Create component" 2024-05-14 RCSB 
A1ARU "Modify PCM"       2024-09-27 PDBE 
A1ARU "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ARU 
_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               C5 
_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      ? 
# 
