data_A1AGG
# 
_chem_comp.id                                    A1AGG 
_chem_comp.name                                  "(1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H40 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                        596.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGG 
_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        9ASZ 
_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 
A1AGG C1  C1  C 0 1 N N N N N N 10.751 23.970 25.833 -1.667 2.055  -0.900 C1  A1AGG 1  
A1AGG C2  C2  C 0 1 N N N N N N 9.370  25.726 25.142 -4.045 2.260  -0.894 C2  A1AGG 2  
A1AGG C3  C3  C 0 1 N N S N N N 9.151  27.232 25.135 -5.195 2.461  0.095  C3  A1AGG 3  
A1AGG C4  C4  C 0 1 N N N N N N 11.619 27.765 24.699 -5.180 -0.083 0.595  C4  A1AGG 4  
A1AGG C5  C5  C 0 1 N N N N N N 12.001 28.307 26.083 -6.571 -0.619 0.253  C5  A1AGG 5  
A1AGG C6  C6  C 0 1 Y N N N N N 11.715 29.782 26.158 -6.464 -2.060 -0.174 C6  A1AGG 6  
A1AGG C10 C7  C 0 1 Y N N N N N 10.165 31.608 26.472 -6.463 -4.391 0.375  C10 A1AGG 7  
A1AGG C11 C8  C 0 1 Y N N N N N 10.432 30.248 26.431 -6.561 -3.069 0.766  C11 A1AGG 8  
A1AGG C12 C9  C 0 1 N N N N N N 9.741  28.849 23.511 -5.472 1.721  2.278  C12 A1AGG 9  
A1AGG C13 C10 C 0 1 N N N N N N 8.253  28.945 23.699 -5.521 3.234  2.341  C13 A1AGG 10 
A1AGG C14 C11 C 0 1 N N N N N N 7.897  27.620 24.335 -4.920 3.689  0.991  C14 A1AGG 11 
A1AGG C15 C12 C 0 1 N N S N N N 11.905 22.202 27.072 0.741  1.720  -1.069 C15 A1AGG 12 
A1AGG C16 C13 C 0 1 N N N N N N 13.037 22.013 28.077 1.233  2.998  -1.752 C16 A1AGG 13 
A1AGG C17 C14 C 0 1 N N N N N N 14.396 22.501 27.604 2.462  2.678  -2.606 C17 A1AGG 14 
A1AGG C18 C15 C 0 1 N N N N N N 15.405 22.448 28.760 2.057  1.753  -3.755 C18 A1AGG 15 
A1AGG C19 C16 C 0 1 N N N N N N 14.888 21.706 26.417 3.038  3.976  -3.175 C19 A1AGG 16 
A1AGG C20 C17 C 0 1 N N N N N N 10.596 21.686 27.662 1.815  1.196  -0.151 C20 A1AGG 17 
A1AGG C21 C18 C 0 1 N N S N N N 8.884  19.933 27.626 3.798  -0.159 0.259  C21 A1AGG 18 
A1AGG C22 C19 C 0 1 N N N N N N 7.898  19.822 26.451 4.286  -1.485 -0.328 C22 A1AGG 19 
A1AGG C23 C20 C 0 1 N N S N N N 7.464  21.159 25.842 3.102  -2.444 -0.476 C23 A1AGG 20 
A1AGG C24 C21 C 0 1 N N N N N N 6.541  21.033 24.635 3.559  -3.763 -1.058 C24 A1AGG 21 
A1AGG C25 C22 C 0 1 N N N N N N 5.730  22.838 25.888 2.143  -4.299 0.703  C25 A1AGG 22 
A1AGG C26 C23 C 0 1 N N N N N N 6.679  22.059 26.804 2.533  -2.818 0.912  C26 A1AGG 23 
A1AGG C27 C24 C 0 1 N N S N N N 9.160  18.598 28.269 4.986  0.790  0.431  C27 A1AGG 24 
A1AGG C7  C25 C 0 1 Y N N N N N 12.715 30.714 25.903 -6.275 -2.374 -1.507 C7  A1AGG 25 
A1AGG C8  C26 C 0 1 Y N N N N N 12.445 32.075 25.954 -6.177 -3.696 -1.899 C8  A1AGG 26 
A1AGG C9  C27 C 0 1 Y N N N N N 11.172 32.519 26.237 -6.267 -4.704 -0.957 C9  A1AGG 27 
A1AGG N1  N1  N 0 1 N N N N N N 10.207 27.967 24.427 -5.284 1.318  1.010  N1  A1AGG 28 
A1AGG N2  N2  N 0 1 N N N N N N 11.699 23.590 26.711 -0.465 2.016  -0.291 N2  A1AGG 29 
A1AGG N3  N3  N 0 1 N N N N N N 10.166 20.501 27.217 2.818  0.444  -0.647 N3  A1AGG 30 
A1AGG N4  N4  N 0 1 N N N N N N 5.597  21.963 24.732 3.011  -4.784 -0.376 N4  A1AGG 31 
A1AGG O1  O1  O 0 1 N N N N N N 10.080 23.210 25.158 -1.741 1.931  -2.107 O1  A1AGG 32 
A1AGG O2  O2  O 0 1 N N N N N N 10.540 25.302 25.885 -2.786 2.227  -0.171 O2  A1AGG 33 
A1AGG O3  O3  O 0 1 N N N N N N 10.412 29.510 22.717 -5.586 0.982  3.233  O3  A1AGG 34 
A1AGG O4  O4  O 0 1 N N N N N N 6.658  20.209 23.712 4.310  -3.883 -2.003 O4  A1AGG 35 
A1AGG O5  O5  O 0 1 N N N N N N 7.933  18.050 28.737 4.516  2.064  0.876  O5  A1AGG 36 
A1AGG O6  O6  O 0 1 N N N N N N 9.988  22.362 28.497 1.776  1.449  1.035  O6  A1AGG 37 
A1AGG H1  H1  H 0 1 N N N N N N 8.485  25.250 25.590 -4.183 1.319  -1.426 H1  A1AGG 38 
A1AGG H2  H2  H 0 1 N N N N N N 9.481  25.388 24.101 -4.032 3.083  -1.609 H2  A1AGG 39 
A1AGG H3  H3  H 0 1 N N N N N N 9.055  27.597 26.168 -6.135 2.589  -0.442 H3  A1AGG 40 
A1AGG H4  H4  H 0 1 N N N N N N 11.841 26.688 24.662 -4.754 -0.672 1.407  H4  A1AGG 41 
A1AGG H5  H5  H 0 1 N N N N N N 12.210 28.288 23.933 -4.537 -0.156 -0.282 H5  A1AGG 42 
A1AGG H6  H6  H 0 1 N N N N N N 11.415 27.783 26.853 -7.214 -0.547 1.130  H6  A1AGG 43 
A1AGG H7  H7  H 0 1 N N N N N N 13.073 28.135 26.258 -6.997 -0.030 -0.560 H7  A1AGG 44 
A1AGG H8  H8  H 0 1 N N N N N N 9.165  31.954 26.689 -6.538 -5.179 1.109  H8  A1AGG 45 
A1AGG H9  H9  H 0 1 N N N N N N 9.635  29.542 26.613 -6.713 -2.823 1.807  H9  A1AGG 46 
A1AGG H10 H10 H 0 1 N N N N N N 7.993  29.783 24.362 -6.551 3.579  2.436  H10 A1AGG 47 
A1AGG H11 H11 H 0 1 N N N N N N 7.741  29.069 22.733 -4.917 3.601  3.171  H11 A1AGG 48 
A1AGG H12 H12 H 0 1 N N N N N N 7.028  27.729 25.001 -3.850 3.874  1.083  H12 A1AGG 49 
A1AGG H13 H13 H 0 1 N N N N N N 7.677  26.865 23.566 -5.436 4.571  0.612  H13 A1AGG 50 
A1AGG H14 H14 H 0 1 N N N N N N 12.137 21.617 26.170 0.511  0.969  -1.825 H14 A1AGG 51 
A1AGG H15 H15 H 0 1 N N N N N N 12.776 22.562 28.994 0.443  3.398  -2.387 H15 A1AGG 52 
A1AGG H16 H16 H 0 1 N N N N N N 13.118 20.940 28.303 1.499  3.735  -0.995 H16 A1AGG 53 
A1AGG H17 H17 H 0 1 N N N N N N 14.292 23.551 27.294 3.214  2.186  -1.990 H17 A1AGG 54 
A1AGG H18 H18 H 0 1 N N N N N N 15.022 23.034 29.609 1.354  2.270  -4.408 H18 A1AGG 55 
A1AGG H19 H19 H 0 1 N N N N N N 15.551 21.403 29.072 2.943  1.472  -4.325 H19 A1AGG 56 
A1AGG H20 H20 H 0 1 N N N N N N 16.365 22.869 28.428 1.587  0.856  -3.351 H20 A1AGG 57 
A1AGG H21 H21 H 0 1 N N N N N N 15.871 22.086 26.103 3.326  4.636  -2.357 H21 A1AGG 58 
A1AGG H22 H22 H 0 1 N N N N N N 14.977 20.646 26.697 3.914  3.749  -3.784 H22 A1AGG 59 
A1AGG H23 H23 H 0 1 N N N N N N 14.174 21.807 25.587 2.286  4.469  -3.791 H23 A1AGG 60 
A1AGG H24 H24 H 0 1 N N N N N N 8.432  20.591 28.383 3.334  -0.340 1.229  H24 A1AGG 61 
A1AGG H25 H25 H 0 1 N N N N N N 6.997  19.302 26.809 4.734  -1.307 -1.306 H25 A1AGG 62 
A1AGG H26 H26 H 0 1 N N N N N N 8.376  19.226 25.660 5.029  -1.926 0.337  H26 A1AGG 63 
A1AGG H27 H27 H 0 1 N N N N N N 8.368  21.701 25.528 2.327  -1.997 -1.099 H27 A1AGG 64 
A1AGG H28 H28 H 0 1 N N N N N N 6.164  23.807 25.602 2.321  -4.868 1.616  H28 A1AGG 65 
A1AGG H29 H29 H 0 1 N N N N N N 4.757  23.001 26.374 1.096  -4.375 0.410  H29 A1AGG 66 
A1AGG H30 H30 H 0 1 N N N N N N 6.115  21.457 27.531 3.294  -2.721 1.686  H30 A1AGG 67 
A1AGG H31 H31 H 0 1 N N N N N N 7.354  22.742 27.340 1.657  -2.214 1.151  H31 A1AGG 68 
A1AGG H32 H32 H 0 1 N N N N N N 9.797  18.792 29.144 5.500  0.905  -0.523 H32 A1AGG 69 
A1AGG S1  S1  S 0 1 N Y N N N N 9.597  17.937 27.550 6.133  0.106  1.658  S1  A1AGG 70 
A1AGG H34 H34 H 0 1 N N N N N N 13.712 30.376 25.663 -6.204 -1.586 -2.243 H34 A1AGG 71 
A1AGG H35 H35 H 0 1 N N N N N N 13.235 32.788 25.771 -6.029 -3.941 -2.940 H35 A1AGG 72 
A1AGG H36 H36 H 0 1 N N N N N N 10.964 33.578 26.275 -6.191 -5.737 -1.263 H36 A1AGG 73 
A1AGG H37 H37 H 0 1 N N N N N N 12.280 24.289 27.128 -0.399 2.183  0.662  H37 A1AGG 74 
A1AGG H38 H38 H 0 1 N N N N N N 10.742 19.986 26.582 2.891  0.303  -1.604 H38 A1AGG 75 
A1AGG H39 H39 H 0 1 N N N N N N 4.857  22.054 24.066 3.170  -5.720 -0.571 H39 A1AGG 76 
A1AGG H40 H40 H 0 1 N N N N N N 8.097  17.208 29.144 3.897  2.490  0.267  H40 A1AGG 77 
A1AGG O7  O7  O 0 1 N Y N N N N ?      ?      ?      5.420  -0.429 2.764  O7  A1AGG 78 
A1AGG O9  O9  O 0 1 N Y N N N N ?      ?      ?      6.737  -1.113 0.975  O9  A1AGG 79 
A1AGG O8  O8  O 0 1 N Y N N N N ?      ?      ?      7.236  0.981  1.852  O8  A1AGG 80 
A1AGG H33 H33 H 0 1 N N N N N N ?      ?      ?      7.380  -1.589 1.518  H33 A1AGG 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 
A1AGG O3  C12 DOUB N N 1  
A1AGG C12 C13 SING N N 2  
A1AGG C12 N1  SING N N 3  
A1AGG C13 C14 SING N N 4  
A1AGG O4  C24 DOUB N N 5  
A1AGG C14 C3  SING N N 6  
A1AGG N1  C4  SING N N 7  
A1AGG N1  C3  SING N N 8  
A1AGG C24 N4  SING N N 9  
A1AGG C24 C23 SING N N 10 
A1AGG C4  C5  SING N N 11 
A1AGG N4  C25 SING N N 12 
A1AGG C3  C2  SING N N 13 
A1AGG C2  O2  SING N N 14 
A1AGG O1  C1  DOUB N N 15 
A1AGG C1  O2  SING N N 16 
A1AGG C1  N2  SING N N 17 
A1AGG C23 C22 SING N N 18 
A1AGG C23 C26 SING N N 19 
A1AGG C25 C26 SING N N 20 
A1AGG C7  C8  DOUB Y N 21 
A1AGG C7  C6  SING Y N 22 
A1AGG C8  C9  SING Y N 23 
A1AGG C5  C6  SING N N 24 
A1AGG C6  C11 DOUB Y N 25 
A1AGG C9  C10 DOUB Y N 26 
A1AGG C19 C17 SING N N 27 
A1AGG C11 C10 SING Y N 28 
A1AGG C22 C21 SING N N 29 
A1AGG N2  C15 SING N N 30 
A1AGG C15 C20 SING N N 31 
A1AGG C15 C16 SING N N 32 
A1AGG N3  C21 SING N N 33 
A1AGG N3  C20 SING N N 34 
A1AGG C17 C16 SING N N 35 
A1AGG C17 C18 SING N N 36 
A1AGG C21 C27 SING N N 37 
A1AGG C20 O6  DOUB N N 38 
A1AGG C27 O5  SING N N 39 
A1AGG C2  H1  SING N N 40 
A1AGG C2  H2  SING N N 41 
A1AGG C3  H3  SING N N 42 
A1AGG C4  H4  SING N N 43 
A1AGG C4  H5  SING N N 44 
A1AGG C5  H6  SING N N 45 
A1AGG C5  H7  SING N N 46 
A1AGG C10 H8  SING N N 47 
A1AGG C11 H9  SING N N 48 
A1AGG C13 H10 SING N N 49 
A1AGG C13 H11 SING N N 50 
A1AGG C14 H12 SING N N 51 
A1AGG C14 H13 SING N N 52 
A1AGG C15 H14 SING N N 53 
A1AGG C16 H15 SING N N 54 
A1AGG C16 H16 SING N N 55 
A1AGG C17 H17 SING N N 56 
A1AGG C18 H18 SING N N 57 
A1AGG C18 H19 SING N N 58 
A1AGG C18 H20 SING N N 59 
A1AGG C19 H21 SING N N 60 
A1AGG C19 H22 SING N N 61 
A1AGG C19 H23 SING N N 62 
A1AGG C21 H24 SING N N 63 
A1AGG C22 H25 SING N N 64 
A1AGG C22 H26 SING N N 65 
A1AGG C23 H27 SING N N 66 
A1AGG C25 H28 SING N N 67 
A1AGG C25 H29 SING N N 68 
A1AGG C26 H30 SING N N 69 
A1AGG C26 H31 SING N N 70 
A1AGG C27 H32 SING N N 71 
A1AGG C27 S1  SING N N 72 
A1AGG C7  H34 SING N N 73 
A1AGG C8  H35 SING N N 74 
A1AGG C9  H36 SING N N 75 
A1AGG N2  H37 SING N N 76 
A1AGG N3  H38 SING N N 77 
A1AGG N4  H39 SING N N 78 
A1AGG O5  H40 SING N N 79 
A1AGG S1  O7  DOUB N N 80 
A1AGG S1  O9  SING N N 81 
A1AGG S1  O8  DOUB N N 82 
A1AGG O9  H33 SING N N 83 
# 
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 
A1AGG SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CCc1ccccc1)C(O)S(=O)(=O)O"                                                                                                                                                                               
A1AGG InChI            InChI                1.06  "InChI=1S/C27H40N4O9S/c1-17(2)14-21(25(34)29-22(26(35)41(37,38)39)15-19-10-12-28-24(19)33)30-27(36)40-16-20-8-9-23(32)31(20)13-11-18-6-4-3-5-7-18/h3-7,17,19-22,26,35H,8-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t19-,20-,21-,22-,26-/m0/s1" 
A1AGG InChIKey         InChI                1.06  FDODUQVFBIGMCE-KAWFJRQCSA-N                                                                                                                                                                                                                             
A1AGG SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                                                     
A1AGG SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                              
A1AGG 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)N2CCc3ccccc3"                                                                                                                                                           
A1AGG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CCc3ccccc3"                                                                                                                                                                               
# 
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 
A1AGG "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                
A1AGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-4-methyl-2-[[(2~{S})-5-oxidanylidene-1-(2-phenylethyl)pyrrolidin-2-yl]methoxycarbonylamino]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 
A1AGG "Create component"   2024-02-29 RCSB 
A1AGG "Other modification" 2024-02-29 RCSB 
A1AGG "Initial release"    2024-07-10 RCSB 
A1AGG "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGG 
_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               C27 
_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      ? 
# 
