data_A1AGP
# 
_chem_comp.id                                    A1AGP 
_chem_comp.name                                  "(1S,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                     A1AGP 
_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 
A1AGP C1  C1  C 0 1 N N N N N N -22.802 -11.760 3.881  4.349  0.893  -1.516 C1  A1AGP 1  
A1AGP C2  C2  C 0 1 N N N N N N -23.468 -10.668 4.670  3.878  2.306  -1.781 C2  A1AGP 2  
A1AGP C3  C3  C 0 1 N N N N N N -23.872 -9.659  3.622  4.372  3.107  -0.554 C3  A1AGP 3  
A1AGP C4  C4  C 0 1 N N S N N N -22.839 -9.849  2.511  4.481  2.002  0.521  C4  A1AGP 4  
A1AGP C5  C5  C 0 1 N N N N N N -21.697 -8.860  2.631  3.186  1.936  1.332  C5  A1AGP 5  
A1AGP C6  C6  C 0 1 N N N N N N -21.332 -6.578  2.362  0.830  1.779  0.988  C6  A1AGP 6  
A1AGP C8  C7  C 0 1 N N N N N N -21.125 -3.266  0.703  -2.069 3.184  0.916  C8  A1AGP 7  
A1AGP C9  C8  C 0 1 N N N N N N -20.438 -3.636  -0.607 -3.421 3.231  1.632  C9  A1AGP 8  
A1AGP C10 C9  C 0 1 N N N N N N -18.932 -3.616  -0.446 -3.244 2.785  3.085  C10 A1AGP 9  
A1AGP C11 C10 C 0 1 N N N N N N -20.858 -2.713  -1.732 -3.965 4.661  1.600  C11 A1AGP 10 
A1AGP C15 C11 C 0 1 N N S N N N -20.973 -4.762  6.523  -4.340 -2.204 1.311  C15 A1AGP 11 
A1AGP C16 C12 C 0 1 N N N N N N -20.326 -5.575  7.631  -5.054 -3.168 2.233  C16 A1AGP 12 
A1AGP C18 C13 C 0 1 N N N N N N -22.475 -4.903  6.795  -3.598 -3.118 0.309  C18 A1AGP 13 
A1AGP C20 C14 C 0 1 N N N N N N -21.532 -11.847 1.718  5.176  -0.492 0.374  C20 A1AGP 14 
A1AGP C21 C15 C 0 1 N N N N N N -22.274 -12.889 0.896  6.705  -0.468 0.406  C21 A1AGP 15 
A1AGP C24 C16 C 0 1 N N N N N N -23.452 -14.028 -1.515 9.290  -1.661 -0.285 C24 A1AGP 16 
A1AGP C25 C17 C 0 1 N N N N N N -24.323 -13.409 -0.470 8.750  -1.698 1.146  C25 A1AGP 17 
A1AGP C26 C18 C 0 1 N N N N N N -23.559 -12.332 0.302  7.221  -1.723 1.114  C26 A1AGP 18 
A1AGP O2  O1  O 0 1 N N N N N N -22.113 -7.617  2.024  2.053  1.845  0.429  O2  A1AGP 19 
A1AGP O6  O2  O 0 1 N N N N N N -20.561 -6.585  3.303  0.712  1.796  2.197  O6  A1AGP 20 
A1AGP C7  C19 C 0 1 N N S N N N -20.914 -4.270  1.824  -1.600 1.731  0.808  C7  A1AGP 21 
A1AGP C12 C20 C 0 1 N N N N N N -21.515 -3.833  3.158  -2.562 0.956  -0.054 C12 A1AGP 22 
A1AGP C14 C21 C 0 1 N N N N N N -20.473 -3.317  6.421  -5.349 -1.316 0.579  C14 A1AGP 23 
A1AGP C17 C22 C 0 1 N N N N N N -22.582 -6.179  7.620  -3.442 -4.420 1.126  C17 A1AGP 24 
A1AGP C19 C23 C 0 1 N N S N N N -20.791 -1.085  5.244  -5.613 0.530  -1.083 C19 A1AGP 25 
A1AGP C23 C24 C 0 1 N N N N N N -22.149 -14.545 -0.995 8.775  -0.407 -0.992 C23 A1AGP 26 
A1AGP C13 C25 C 0 1 N N S N N N -21.116 -2.573  5.249  -4.603 -0.345 -0.337 C13 A1AGP 27 
A1AGP C22 C26 C 0 1 N N N N N N -21.407 -13.457 -0.218 7.245  -0.431 -1.025 C22 A1AGP 28 
A1AGP F1  F1  F 0 1 N N N N N N -23.214 -13.104 -2.516 8.856  -2.798 -0.976 F1  A1AGP 29 
A1AGP F2  F2  F 0 1 N N N N N N -24.140 -15.051 -2.140 10.689 -1.639 -0.255 F2  A1AGP 30 
A1AGP N1  N1  N 0 1 N N N N N N -21.539 -5.545  1.539  -0.265 1.693  0.206  N1  A1AGP 31 
A1AGP N2  N2  N 0 1 N N N N N N -20.695 -3.176  3.983  -3.720 0.504  0.466  N2  A1AGP 32 
A1AGP N3  N3  N 0 1 N N N N N N -21.266 -6.291  8.235  -4.534 -4.401 2.105  N3  A1AGP 33 
A1AGP N4  N4  N 0 1 N N N N N N -22.379 -11.225 2.724  4.680  0.751  -0.221 N4  A1AGP 34 
A1AGP O1  O3  O 0 1 N N N N N N -22.606 -12.916 4.250  4.413  0.015  -2.350 O1  A1AGP 35 
A1AGP O3  O4  O 0 1 N N N N N N -19.120 -5.578  7.889  -5.962 -2.870 2.980  O3  A1AGP 36 
A1AGP O4  O5  O 0 1 N N N N N N -21.274 -0.419  6.410  -4.916 1.519  -1.843 O4  A1AGP 37 
A1AGP O5  O6  O 0 1 N N N N N N -22.684 -4.123  3.447  -2.294 0.738  -1.217 O5  A1AGP 38 
A1AGP H1  H1  H 0 1 N N N N N N -22.767 -10.223 5.392  4.327  2.693  -2.695 H1  A1AGP 39 
A1AGP H2  H2  H 0 1 N N N N N N -24.350 -11.052 5.204  2.790  2.340  -1.847 H2  A1AGP 40 
A1AGP H3  H3  H 0 1 N N N N N N -23.829 -8.637  4.026  5.345  3.558  -0.749 H3  A1AGP 41 
A1AGP H4  H4  H 0 1 N N N N N N -24.887 -9.864  3.252  3.644  3.864  -0.263 H4  A1AGP 42 
A1AGP H5  H5  H 0 1 N N N N N N -23.324 -9.748  1.529  5.329  2.189  1.179  H5  A1AGP 43 
A1AGP H6  H6  H 0 1 N N N N N N -20.810 -9.250  2.111  3.207  1.059  1.979  H6  A1AGP 44 
A1AGP H7  H7  H 0 1 N N N N N N -21.457 -8.695  3.692  3.093  2.835  1.943  H7  A1AGP 45 
A1AGP H8  H8  H 0 1 N N N N N N -20.734 -2.292  1.034  -2.172 3.608  -0.082 H8  A1AGP 46 
A1AGP H9  H9  H 0 1 N N N N N N -22.205 -3.182  0.514  -1.338 3.760  1.483  H9  A1AGP 47 
A1AGP H10 H10 H 0 1 N N N N N N -20.741 -4.660  -0.873 -4.121 2.564  1.130  H10 A1AGP 48 
A1AGP H11 H11 H 0 1 N N N N N N -18.641 -4.290  0.373  -4.214 2.773  3.582  H11 A1AGP 49 
A1AGP H12 H12 H 0 1 N N N N N N -18.459 -3.951  -1.381 -2.812 1.785  3.108  H12 A1AGP 50 
A1AGP H13 H13 H 0 1 N N N N N N -18.602 -2.593  -0.214 -2.581 3.479  3.601  H13 A1AGP 51 
A1AGP H14 H14 H 0 1 N N N N N N -21.953 -2.737  -1.838 -3.264 5.327  2.103  H14 A1AGP 52 
A1AGP H15 H15 H 0 1 N N N N N N -20.534 -1.687  -1.504 -4.090 4.978  0.565  H15 A1AGP 53 
A1AGP H16 H16 H 0 1 N N N N N N -20.392 -3.044  -2.671 -4.928 4.694  2.110  H16 A1AGP 54 
A1AGP H17 H17 H 0 1 N N N N N N -20.757 -5.260  5.567  -3.630 -1.595 1.870  H17 A1AGP 55 
A1AGP H18 H18 H 0 1 N N N N N N -22.853 -4.039  7.361  -4.199 -3.288 -0.584 H18 A1AGP 56 
A1AGP H19 H19 H 0 1 N N N N N N -23.036 -4.998  5.853  -2.624 -2.702 0.048  H19 A1AGP 57 
A1AGP H20 H20 H 0 1 N N N N N N -20.684 -12.334 2.222  4.839  -1.340 -0.222 H20 A1AGP 58 
A1AGP H21 H21 H 0 1 N N N N N N -21.156 -11.066 1.041  4.793  -0.587 1.390  H21 A1AGP 59 
A1AGP H22 H22 H 0 1 N N N N N N -22.545 -13.717 1.567  7.043  0.418  0.945  H22 A1AGP 60 
A1AGP H23 H23 H 0 1 N N N N N N -25.199 -12.953 -0.954 9.117  -2.592 1.650  H23 A1AGP 61 
A1AGP H24 H24 H 0 1 N N N N N N -24.655 -14.189 0.231  9.088  -0.813 1.685  H24 A1AGP 62 
A1AGP H25 H25 H 0 1 N N N N N N -23.310 -11.508 -0.383 6.836  -1.749 2.134  H25 A1AGP 63 
A1AGP H26 H26 H 0 1 N N N N N N -24.196 -11.953 1.115  6.883  -2.608 0.576  H26 A1AGP 64 
A1AGP H27 H27 H 0 1 N N N N N N -19.832 -4.416  1.962  -1.563 1.286  1.802  H27 A1AGP 65 
A1AGP H28 H28 H 0 1 N N N N N N -19.382 -3.327  6.280  -6.016 -1.939 -0.017 H28 A1AGP 66 
A1AGP H29 H29 H 0 1 N N N N N N -20.718 -2.789  7.355  -5.933 -0.754 1.308  H29 A1AGP 67 
A1AGP H30 H30 H 0 1 N N N N N N -23.368 -6.089  8.384  -3.535 -5.288 0.474  H30 A1AGP 68 
A1AGP H31 H31 H 0 1 N N N N N N -22.792 -7.047  6.978  -2.478 -4.432 1.636  H31 A1AGP 69 
A1AGP H32 H32 H 0 1 N N N N N N -21.292 -0.649  4.367  -6.269 1.021  -0.364 H32 A1AGP 70 
A1AGP S1  S1  S 0 1 N Y N N N N -19.725 -0.991  5.241  -6.602 -0.503 -2.197 S1  A1AGP 71 
A1AGP H34 H34 H 0 1 N N N N N N -22.340 -15.399 -0.328 9.113  0.479  -0.454 H34 A1AGP 72 
A1AGP H35 H35 H 0 1 N N N N N N -21.527 -14.872 -1.841 9.159  -0.381 -2.012 H35 A1AGP 73 
A1AGP H36 H36 H 0 1 N N N N N N -22.207 -2.679  5.342  -4.009 -0.908 -1.057 H36 A1AGP 74 
A1AGP H37 H37 H 0 1 N N N N N N -20.495 -13.888 0.221  6.907  -1.316 -1.563 H37 A1AGP 75 
A1AGP H38 H38 H 0 1 N N N N N N -21.133 -12.646 -0.909 6.878  0.463  -1.529 H38 A1AGP 76 
A1AGP H39 H39 H 0 1 N N N N N N -22.121 -5.652  0.733  -0.169 1.606  -0.755 H39 A1AGP 77 
A1AGP H40 H40 H 0 1 N N N N N N -19.734 -3.091  3.720  -3.970 0.742  1.373  H40 A1AGP 78 
A1AGP H41 H41 H 0 1 N N N N N N -21.087 -6.857  9.040  -4.842 -5.178 2.597  H41 A1AGP 79 
A1AGP H42 H42 H 0 1 N N N N N N -21.050 0.503   6.364  -4.365 2.109  -1.311 H42 A1AGP 80 
A1AGP O8  O8  O 0 1 N Y N N N N ?       ?       ?      -5.775 -1.440 -2.874 O8  A1AGP 81 
A1AGP O9  O9  O 0 1 N Y N N N N ?       ?       ?      -7.454 -1.357 -1.268 O9  A1AGP 82 
A1AGP O7  O7  O 0 1 N Y N N N N ?       ?       ?      -7.545 0.289  -2.907 O7  A1AGP 83 
A1AGP H33 H33 H 0 1 N N N N N N ?       ?       ?      -8.044 -1.970 -1.727 H33 A1AGP 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 
A1AGP F1  C24 SING N N 1  
A1AGP F2  C24 SING N N 2  
A1AGP C11 C9  SING N N 3  
A1AGP C24 C23 SING N N 4  
A1AGP C24 C25 SING N N 5  
A1AGP C23 C22 SING N N 6  
A1AGP C9  C10 SING N N 7  
A1AGP C9  C8  SING N N 8  
A1AGP C25 C26 SING N N 9  
A1AGP C22 C21 SING N N 10 
A1AGP C26 C21 SING N N 11 
A1AGP C8  C7  SING N N 12 
A1AGP C21 C20 SING N N 13 
A1AGP N1  C7  SING N N 14 
A1AGP N1  C6  SING N N 15 
A1AGP C20 N4  SING N N 16 
A1AGP C7  C12 SING N N 17 
A1AGP O2  C6  SING N N 18 
A1AGP O2  C5  SING N N 19 
A1AGP C6  O6  DOUB N N 20 
A1AGP C4  C5  SING N N 21 
A1AGP C4  N4  SING N N 22 
A1AGP C4  C3  SING N N 23 
A1AGP N4  C1  SING N N 24 
A1AGP C12 O5  DOUB N N 25 
A1AGP C12 N2  SING N N 26 
A1AGP C3  C2  SING N N 27 
A1AGP C1  O1  DOUB N N 28 
A1AGP C1  C2  SING N N 29 
A1AGP N2  C13 SING N N 30 
A1AGP C19 C13 SING N N 31 
A1AGP C19 O4  SING N N 32 
A1AGP C13 C14 SING N N 33 
A1AGP C14 C15 SING N N 34 
A1AGP C15 C18 SING N N 35 
A1AGP C15 C16 SING N N 36 
A1AGP C18 C17 SING N N 37 
A1AGP C17 N3  SING N N 38 
A1AGP C16 O3  DOUB N N 39 
A1AGP C16 N3  SING N N 40 
A1AGP C2  H1  SING N N 41 
A1AGP C2  H2  SING N N 42 
A1AGP C3  H3  SING N N 43 
A1AGP C3  H4  SING N N 44 
A1AGP C4  H5  SING N N 45 
A1AGP C5  H6  SING N N 46 
A1AGP C5  H7  SING N N 47 
A1AGP C8  H8  SING N N 48 
A1AGP C8  H9  SING N N 49 
A1AGP C9  H10 SING N N 50 
A1AGP C10 H11 SING N N 51 
A1AGP C10 H12 SING N N 52 
A1AGP C10 H13 SING N N 53 
A1AGP C11 H14 SING N N 54 
A1AGP C11 H15 SING N N 55 
A1AGP C11 H16 SING N N 56 
A1AGP C15 H17 SING N N 57 
A1AGP C18 H18 SING N N 58 
A1AGP C18 H19 SING N N 59 
A1AGP C20 H20 SING N N 60 
A1AGP C20 H21 SING N N 61 
A1AGP C21 H22 SING N N 62 
A1AGP C25 H23 SING N N 63 
A1AGP C25 H24 SING N N 64 
A1AGP C26 H25 SING N N 65 
A1AGP C26 H26 SING N N 66 
A1AGP C7  H27 SING N N 67 
A1AGP C14 H28 SING N N 68 
A1AGP C14 H29 SING N N 69 
A1AGP C17 H30 SING N N 70 
A1AGP C17 H31 SING N N 71 
A1AGP C19 H32 SING N N 72 
A1AGP C19 S1  SING N N 73 
A1AGP C23 H34 SING N N 74 
A1AGP C23 H35 SING N N 75 
A1AGP C13 H36 SING N N 76 
A1AGP C22 H37 SING N N 77 
A1AGP C22 H38 SING N N 78 
A1AGP N1  H39 SING N N 79 
A1AGP N2  H40 SING N N 80 
A1AGP N3  H41 SING N N 81 
A1AGP O4  H42 SING N N 82 
A1AGP S1  O8  DOUB N N 83 
A1AGP S1  O9  SING N N 84 
A1AGP S1  O7  DOUB N N 85 
A1AGP O9  H33 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 
A1AGP 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"                                                                                                                                                                        
A1AGP 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" 
A1AGP InChIKey         InChI                1.06  RHYSFFXFVGVALZ-HPGFDKJQSA-N                                                                                                                                                                                                                           
A1AGP 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"                                                                                                                                              
A1AGP 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"                                                                                                                                                       
A1AGP 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"                                                                                                                                                    
A1AGP 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 
A1AGP "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,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"                                                        
A1AGP "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 
A1AGP "Create component" 2024-02-29 RCSB 
A1AGP "Initial release"  2024-07-10 RCSB 
A1AGP "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGP 
_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      ? 
# 
