data_A1AGO
# 
_chem_comp.id                                    A1AGO 
_chem_comp.name                                  "(1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H42 F2 N4 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-29 
_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                        624.695 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9ATF 
_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 
A1AGO C2  C1  C 0 1 N N N N N N -23.450 -10.585 4.639  -6.464 2.007  1.597  C2  A1AGO 1  
A1AGO C4  C2  C 0 1 N N S N N N -22.819 -9.762  2.483  -5.636 1.755  -0.640 C4  A1AGO 2  
A1AGO C5  C3  C 0 1 N N N N N N -21.686 -8.764  2.619  -4.293 1.753  -1.373 C5  A1AGO 3  
A1AGO C6  C4  C 0 1 N N N N N N -21.389 -6.453  2.400  -1.964 1.533  -0.902 C6  A1AGO 4  
A1AGO C7  C5  C 0 1 N N S N N N -20.993 -4.130  1.836  0.444  1.328  -0.596 C7  A1AGO 5  
A1AGO C8  C6  C 0 1 N N N N N N -21.159 -3.165  0.670  0.974  2.758  -0.719 C8  A1AGO 6  
A1AGO C12 C7  C 0 1 N N N N N N -21.593 -3.549  3.117  1.329  0.543  0.338  C12 A1AGO 7  
A1AGO C15 C8  C 0 1 N N S N N N -20.991 -4.729  6.530  3.938  -2.130 -0.766 C15 A1AGO 8  
A1AGO C17 C9  C 0 1 N N N N N N -22.600 -6.126  7.636  3.552  -4.497 -0.804 C17 A1AGO 9  
A1AGO C18 C10 C 0 1 N N N N N N -22.491 -4.853  6.810  3.270  -3.251 0.064  C18 A1AGO 10 
A1AGO C21 C11 C 0 1 N N N N N N -22.262 -12.805 0.866  -4.235 -1.317 -0.457 C21 A1AGO 11 
A1AGO C24 C12 C 0 1 N N N N N N -23.443 -13.948 -1.542 -2.364 -3.364 0.490  C24 A1AGO 12 
A1AGO N1  N1  N 0 1 N N N N N N -21.595 -5.420  1.571  -0.921 1.356  -0.067 N1  A1AGO 13 
A1AGO N3  N2  N 0 1 N N N N N N -21.289 -6.227  8.265  4.756  -4.172 -1.577 N3  A1AGO 14 
A1AGO C9  C13 C 0 1 N N N N N N -20.431 -3.568  -0.607 0.152  3.519  -1.761 C9  A1AGO 15 
A1AGO C10 C14 C 0 1 N N N N N N -18.928 -3.535  -0.421 0.598  4.981  -1.795 C10 A1AGO 16 
A1AGO C13 C15 C 0 1 N N S N N N -21.108 -2.514  5.292  3.496  -0.380 0.961  C13 A1AGO 17 
A1AGO C14 C16 C 0 1 N N N N N N -20.463 -3.298  6.435  4.584  -1.093 0.155  C14 A1AGO 18 
A1AGO C22 C17 C 0 1 N N N N N N -21.397 -13.378 -0.247 -3.955 -2.582 -1.271 C22 A1AGO 19 
A1AGO C25 C18 C 0 1 N N N N N N -24.313 -13.325 -0.499 -2.644 -2.099 1.304  C25 A1AGO 20 
A1AGO C1  C19 C 0 1 N N N N N N -22.777 -11.675 3.852  -6.362 0.548  1.211  C1  A1AGO 21 
A1AGO O2  O1  O 0 1 N N N N N N -22.109 -7.521  2.014  -3.219 1.559  -0.416 O2  A1AGO 22 
A1AGO C3  C20 C 0 1 N N N N N N -23.865 -9.586  3.585  -5.596 2.741  0.548  C3  A1AGO 23 
A1AGO O6  O2  O 0 1 N N N N N N -20.683 -6.432  3.393  -1.772 1.668  -2.094 O6  A1AGO 24 
A1AGO C11 C21 C 0 1 N N N N N N -20.841 -2.664  -1.752 0.366  2.888  -3.139 C11 A1AGO 25 
A1AGO C16 C22 C 0 1 N N N N N N -20.350 -5.506  7.665  4.994  -2.849 -1.577 C16 A1AGO 26 
A1AGO C19 C23 C 0 1 N N R N N N -20.758 -1.048  5.353  4.148  0.572  1.966  C19 A1AGO 27 
A1AGO C20 C24 C 0 1 N N N N N N -21.516 -11.762 1.684  -5.663 -0.842 -0.728 C20 A1AGO 28 
A1AGO C23 C25 C 0 1 N N N N N N -22.142 -14.467 -1.020 -2.526 -3.057 -1.000 C23 A1AGO 29 
A1AGO C26 C26 C 0 1 N N N N N N -23.546 -12.248 0.272  -4.073 -1.624 1.033  C26 A1AGO 30 
A1AGO F1  F1  F 0 1 N N N N N N -23.202 -13.028 -2.545 -3.267 -4.366 0.861  F1  A1AGO 31 
A1AGO F2  F2  F 0 1 N N N N N N -24.132 -14.972 -2.165 -1.058 -3.798 0.738  F2  A1AGO 32 
A1AGO N2  N3  N 0 1 N N N N N N -20.710 -3.092  4.009  2.636  0.383  0.053  N2  A1AGO 33 
A1AGO N4  N4  N 0 1 N N N N N N -22.357 -11.138 2.693  -5.892 0.433  -0.043 N4  A1AGO 34 
A1AGO O1  O3  O 0 1 N N N N N N -22.579 -12.831 4.222  -6.661 -0.383 1.929  O1  A1AGO 35 
A1AGO O3  O4  O 0 1 N N N N N N -19.152 -5.470  7.952  5.919  -2.309 -2.145 O3  A1AGO 36 
A1AGO O4  O5  O 0 1 N N N N N N -21.480 -0.277  4.407  3.140  1.151  2.797  O4  A1AGO 37 
A1AGO O5  O6  O 0 1 N N N N N N -22.820 -3.509  3.297  0.864  0.056  1.347  O5  A1AGO 38 
A1AGO H1  H1  H 0 1 N N N N N N -22.751 -10.131 5.357  -7.499 2.345  1.540  H1  A1AGO 39 
A1AGO H2  H2  H 0 1 N N N N N N -24.327 -10.974 5.177  -6.067 2.165  2.599  H2  A1AGO 40 
A1AGO H3  H3  H 0 1 N N N N N N -23.295 -9.658  1.497  -6.440 2.021  -1.326 H3  A1AGO 41 
A1AGO H4  H4  H 0 1 N N N N N N -20.791 -9.144  2.105  -4.279 0.944  -2.104 H4  A1AGO 42 
A1AGO H5  H5  H 0 1 N N N N N N -21.457 -8.602  3.683  -4.157 2.707  -1.884 H5  A1AGO 43 
A1AGO H6  H6  H 0 1 N N N N N N -19.915 -4.271  2.005  0.444  0.855  -1.578 H6  A1AGO 44 
A1AGO H7  H7  H 0 1 N N N N N N -20.779 -2.182  0.984  0.892  3.260  0.245  H7  A1AGO 45 
A1AGO H8  H8  H 0 1 N N N N N N -22.232 -3.087  0.441  2.019  2.733  -1.028 H8  A1AGO 46 
A1AGO H9  H9  H 0 1 N N N N N N -20.770 -5.245  5.584  3.209  -1.656 -1.423 H9  A1AGO 47 
A1AGO H10 H10 H 0 1 N N N N N N -23.395 -6.039  8.392  3.733  -5.365 -0.170 H10 A1AGO 48 
A1AGO H11 H11 H 0 1 N N N N N N -22.798 -6.997  6.994  2.714  -4.688 -1.474 H11 A1AGO 49 
A1AGO H12 H12 H 0 1 N N N N N N -22.857 -3.985  7.377  3.740  -3.343 1.044  H12 A1AGO 50 
A1AGO H13 H13 H 0 1 N N N N N N -23.059 -4.944  5.872  2.198  -3.077 0.163  H13 A1AGO 51 
A1AGO H14 H14 H 0 1 N N N N N N -22.533 -13.631 1.540  -3.531 -0.536 -0.746 H14 A1AGO 52 
A1AGO H15 H15 H 0 1 N N N N N N -22.170 -5.541  0.762  -1.075 1.248  0.885  H15 A1AGO 53 
A1AGO H16 H16 H 0 1 N N N N N N -21.113 -6.788  9.074  5.310  -4.827 -2.029 H16 A1AGO 54 
A1AGO H17 H17 H 0 1 N N N N N N -20.725 -4.598  -0.859 -0.905 3.467  -1.498 H17 A1AGO 55 
A1AGO H18 H18 H 0 1 N N N N N N -18.647 -4.195  0.413  1.655  5.033  -2.058 H18 A1AGO 56 
A1AGO H19 H19 H 0 1 N N N N N N -18.437 -3.879  -1.343 0.012  5.523  -2.537 H19 A1AGO 57 
A1AGO H20 H20 H 0 1 N N N N N N -18.609 -2.506  -0.198 0.446  5.431  -0.814 H20 A1AGO 58 
A1AGO H21 H21 H 0 1 N N N N N N -22.199 -2.607  5.395  2.897  -1.117 1.495  H21 A1AGO 59 
A1AGO H22 H22 H 0 1 N N N N N N -19.376 -3.333  6.270  5.273  -1.592 0.836  H22 A1AGO 60 
A1AGO H23 H23 H 0 1 N N N N N N -20.674 -2.780  7.382  5.129  -0.364 -0.444 H23 A1AGO 61 
A1AGO H24 H24 H 0 1 N N N N N N -20.486 -13.809 0.193  -4.658 -3.363 -0.983 H24 A1AGO 62 
A1AGO H25 H25 H 0 1 N N N N N N -21.122 -12.570 -0.941 -4.070 -2.363 -2.333 H25 A1AGO 63 
A1AGO H26 H26 H 0 1 N N N N N N -25.188 -12.868 -0.984 -2.529 -2.317 2.366  H26 A1AGO 64 
A1AGO H27 H27 H 0 1 N N N N N N -24.648 -14.102 0.203  -1.941 -1.318 1.016  H27 A1AGO 65 
A1AGO H28 H28 H 0 1 N N N N N N -23.843 -8.562  3.986  -6.040 3.698  0.276  H28 A1AGO 66 
A1AGO H29 H29 H 0 1 N N N N N N -24.873 -9.811  3.208  -4.577 2.874  0.911  H29 A1AGO 67 
A1AGO H30 H30 H 0 1 N N N N N N -21.934 -2.699  -1.874 1.422  2.939  -3.402 H30 A1AGO 68 
A1AGO H31 H31 H 0 1 N N N N N N -20.529 -1.632  -1.534 0.047  1.846  -3.115 H31 A1AGO 69 
A1AGO H32 H32 H 0 1 N N N N N N -20.357 -3.005  -2.679 -0.220 3.430  -3.881 H32 A1AGO 70 
A1AGO H33 H33 H 0 1 N N N N N N -21.023 -0.694  6.360  4.856  0.020  2.584  H33 A1AGO 71 
A1AGO S1  S1  S 0 1 N Y N N N N -19.720 -0.959  5.110  5.024  1.886  1.073  S1  A1AGO 72 
A1AGO H35 H35 H 0 1 N N N N N N -20.666 -12.249 2.185  -5.805 -0.709 -1.801 H35 A1AGO 73 
A1AGO H36 H36 H 0 1 N N N N N N -21.143 -10.982 1.004  -6.370 -1.585 -0.358 H36 A1AGO 74 
A1AGO H37 H37 H 0 1 N N N N N N -22.335 -15.318 -0.350 -1.822 -2.276 -1.288 H37 A1AGO 75 
A1AGO H38 H38 H 0 1 N N N N N N -21.521 -14.800 -1.865 -2.326 -3.958 -1.580 H38 A1AGO 76 
A1AGO H39 H39 H 0 1 N N N N N N -23.296 -11.425 -0.414 -4.273 -0.723 1.613  H39 A1AGO 77 
A1AGO H40 H40 H 0 1 N N N N N N -24.182 -11.868 1.085  -4.777 -2.405 1.322  H40 A1AGO 78 
A1AGO H41 H41 H 0 1 N N N N N N -19.736 -3.147  3.790  3.008  0.773  -0.754 H41 A1AGO 79 
A1AGO H42 H42 H 0 1 N N N N N N -21.227 0.636   4.483  2.475  1.660  2.312  H42 A1AGO 80 
A1AGO O7  O7  O 0 1 N Y N N N N ?       ?       ?      4.102  2.741  0.412  O7  A1AGO 81 
A1AGO O9  O9  O 0 1 N Y N N N N ?       ?       ?      5.622  2.757  2.169  O9  A1AGO 82 
A1AGO O8  O8  O 0 1 N Y N N N N ?       ?       ?      6.153  1.358  0.390  O8  A1AGO 83 
A1AGO H34 H34 H 0 1 N N N N N N ?       ?       ?      6.128  3.512  1.840  H34 A1AGO 84 
# 
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 
A1AGO F1  C24 SING N N 1  
A1AGO F2  C24 SING N N 2  
A1AGO C11 C9  SING N N 3  
A1AGO C24 C23 SING N N 4  
A1AGO C24 C25 SING N N 5  
A1AGO C23 C22 SING N N 6  
A1AGO C9  C10 SING N N 7  
A1AGO C9  C8  SING N N 8  
A1AGO C25 C26 SING N N 9  
A1AGO C22 C21 SING N N 10 
A1AGO C26 C21 SING N N 11 
A1AGO C8  C7  SING N N 12 
A1AGO C21 C20 SING N N 13 
A1AGO N1  C7  SING N N 14 
A1AGO N1  C6  SING N N 15 
A1AGO C20 N4  SING N N 16 
A1AGO C7  C12 SING N N 17 
A1AGO O2  C6  SING N N 18 
A1AGO O2  C5  SING N N 19 
A1AGO C6  O6  DOUB N N 20 
A1AGO C4  C5  SING N N 21 
A1AGO C4  N4  SING N N 22 
A1AGO C4  C3  SING N N 23 
A1AGO N4  C1  SING N N 24 
A1AGO C12 O5  DOUB N N 25 
A1AGO C12 N2  SING N N 26 
A1AGO C3  C2  SING N N 27 
A1AGO C1  O1  DOUB N N 28 
A1AGO C1  C2  SING N N 29 
A1AGO N2  C13 SING N N 30 
A1AGO O4  C19 SING N N 31 
A1AGO C13 C19 SING N N 32 
A1AGO C13 C14 SING N N 33 
A1AGO C14 C15 SING N N 34 
A1AGO C15 C18 SING N N 35 
A1AGO C15 C16 SING N N 36 
A1AGO C18 C17 SING N N 37 
A1AGO C17 N3  SING N N 38 
A1AGO C16 O3  DOUB N N 39 
A1AGO C16 N3  SING N N 40 
A1AGO C2  H1  SING N N 41 
A1AGO C2  H2  SING N N 42 
A1AGO C4  H3  SING N N 43 
A1AGO C5  H4  SING N N 44 
A1AGO C5  H5  SING N N 45 
A1AGO C7  H6  SING N N 46 
A1AGO C8  H7  SING N N 47 
A1AGO C8  H8  SING N N 48 
A1AGO C15 H9  SING N N 49 
A1AGO C17 H10 SING N N 50 
A1AGO C17 H11 SING N N 51 
A1AGO C18 H12 SING N N 52 
A1AGO C18 H13 SING N N 53 
A1AGO C21 H14 SING N N 54 
A1AGO N1  H15 SING N N 55 
A1AGO N3  H16 SING N N 56 
A1AGO C9  H17 SING N N 57 
A1AGO C10 H18 SING N N 58 
A1AGO C10 H19 SING N N 59 
A1AGO C10 H20 SING N N 60 
A1AGO C13 H21 SING N N 61 
A1AGO C14 H22 SING N N 62 
A1AGO C14 H23 SING N N 63 
A1AGO C22 H24 SING N N 64 
A1AGO C22 H25 SING N N 65 
A1AGO C25 H26 SING N N 66 
A1AGO C25 H27 SING N N 67 
A1AGO C3  H28 SING N N 68 
A1AGO C3  H29 SING N N 69 
A1AGO C11 H30 SING N N 70 
A1AGO C11 H31 SING N N 71 
A1AGO C11 H32 SING N N 72 
A1AGO C19 H33 SING N N 73 
A1AGO C19 S1  SING N N 74 
A1AGO C20 H35 SING N N 75 
A1AGO C20 H36 SING N N 76 
A1AGO C23 H37 SING N N 77 
A1AGO C23 H38 SING N N 78 
A1AGO C26 H39 SING N N 79 
A1AGO C26 H40 SING N N 80 
A1AGO N2  H41 SING N N 81 
A1AGO O4  H42 SING N N 82 
A1AGO S1  O7  DOUB N N 83 
A1AGO S1  O9  SING N N 84 
A1AGO S1  O8  DOUB N N 85 
A1AGO O9  H34 SING N N 86 
# 
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 
A1AGO SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCC(F)(F)CC1)C(O)S(=O)(=O)O"                                                                                                                                                                        
A1AGO InChI            InChI                1.06  "InChI=1S/C26H42F2N4O9S/c1-15(2)11-19(23(35)30-20(24(36)42(38,39)40)12-17-7-10-29-22(17)34)31-25(37)41-14-18-3-4-21(33)32(18)13-16-5-8-26(27,28)9-6-16/h15-20,24,36H,3-14H2,1-2H3,(H,29,34)(H,30,35)(H,31,37)(H,38,39,40)/t17-,18-,19-,20-,24+/m0/s1" 
A1AGO InChIKey         InChI                1.06  RHYSFFXFVGVALZ-JZBNULMRSA-N                                                                                                                                                                                                                           
A1AGO SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCC(F)(F)CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                               
A1AGO SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                       
A1AGO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2CC3CCC(CC3)(F)F"                                                                                                                                                    
A1AGO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCC(CC3)(F)F"                                                                                                                                                                        
# 
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 
A1AGO "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                        
A1AGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-5-oxidanylidene-pyrrolidin-2-yl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AGO "Create component" 2024-02-29 RCSB 
A1AGO "Initial release"  2024-07-10 RCSB 
A1AGO "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGO 
_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               C19 
_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      ? 
# 
