data_A1AGA
# 
_chem_comp.id                                    A1AGA 
_chem_comp.name                                  "(1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)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 H37 F 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                        600.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGA 
_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        9ASW 
_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 
A1AGA C1  C1  C 0 1 N N S N N N 9.195  18.362 28.332 -5.125 1.257  -0.590 C1  A1AGA 1  
A1AGA C10 C2  C 0 1 N N N N N N 13.174 21.714 28.244 -1.341 2.203  2.023  C10 A1AGA 2  
A1AGA C11 C3  C 0 1 N N N N N N 14.528 22.302 27.847 -0.273 2.475  3.085  C11 A1AGA 3  
A1AGA C12 C4  C 0 1 N N N N N N 15.600 21.985 28.889 -0.617 3.763  3.835  C12 A1AGA 4  
A1AGA C2  C5  C 0 1 N N S N N N 8.966  19.731 27.724 -4.340 -0.010 -0.243 C2  A1AGA 5  
A1AGA C3  C6  C 0 1 N N N N N N 7.993  19.658 26.540 -5.279 -1.031 0.401  C3  A1AGA 6  
A1AGA C4  C7  C 0 1 N N S N N N 7.534  21.030 26.049 -4.503 -2.313 0.710  C4  A1AGA 7  
A1AGA C5  C8  C 0 1 N N N N N N 6.609  20.938 24.850 -5.406 -3.333 1.369  C5  A1AGA 8  
A1AGA C6  C9  C 0 1 N N N N N N 5.706  22.594 26.221 -4.199 -4.494 -0.240 C6  A1AGA 9  
A1AGA C7  C10 C 0 1 N N N N N N 6.730  21.842 27.059 -4.049 -3.000 -0.599 C7  A1AGA 10 
A1AGA C8  C11 C 0 1 N N N N N N 10.708 21.459 27.811 -2.040 0.642  0.228  C8  A1AGA 11 
A1AGA C9  C12 C 0 1 N N S N N N 12.037 21.978 27.260 -0.933 0.985  1.191  C9  A1AGA 12 
A1AGA N2  N1  N 0 1 N N N N N N 10.248 20.306 27.320 -3.264 0.324  0.693  N2  A1AGA 13 
A1AGA O1  O1  O 0 1 N N N N N N 7.979  17.800 28.809 -4.226 2.258  -1.070 O1  A1AGA 14 
A1AGA O3  O2  O 0 1 N N N N N N 10.662 25.107 26.176 2.616  1.417  0.337  O3  A1AGA 15 
A1AGA O5  O3  O 0 1 N N N N N N 10.376 23.026 25.365 1.567  0.739  2.171  O5  A1AGA 16 
A1AGA C13 C13 C 0 1 N N N N N N 14.948 21.805 26.478 -0.226 1.307  4.072  C13 A1AGA 17 
A1AGA C14 C14 C 0 1 N N N N N N 10.916 23.774 26.142 1.493  1.135  1.025  C14 A1AGA 18 
A1AGA C15 C15 C 0 1 N N N N N N 11.755 26.028 25.970 3.878  1.225  1.028  C15 A1AGA 19 
A1AGA C16 C16 C 0 1 N N S N N N 12.064 25.950 24.490 5.032  1.594  0.094  C16 A1AGA 20 
A1AGA C17 C17 C 0 1 N N N N N N 11.693 28.487 24.110 4.890  -0.765 -0.976 C17 A1AGA 21 
A1AGA C18 C18 C 0 1 Y N N N N N 10.219 28.719 23.885 6.235  -1.418 -0.790 C18 A1AGA 22 
A1AGA C19 C19 C 0 1 Y N N N N N 9.754  29.977 23.541 6.977  -1.797 -1.893 C19 A1AGA 23 
A1AGA C20 C20 C 0 1 Y N N N N N 8.402  30.202 23.341 8.214  -2.392 -1.724 C20 A1AGA 24 
A1AGA C21 C21 C 0 1 Y N N N N N 7.493  29.180 23.490 8.709  -2.609 -0.452 C21 A1AGA 25 
A1AGA C22 C22 C 0 1 Y N N N N N 7.971  27.949 23.837 7.966  -2.230 0.653  C22 A1AGA 26 
A1AGA C23 C23 C 0 1 Y N N N N N 9.303  27.693 24.043 6.728  -1.634 0.483  C23 A1AGA 27 
A1AGA C24 C24 C 0 1 N N N N N N 12.784 26.934 22.523 5.263  1.362  -2.206 C24 A1AGA 28 
A1AGA C25 C25 C 0 1 N N N N N N 13.550 25.653 22.682 5.385  2.845  -1.921 C25 A1AGA 29 
A1AGA C26 C26 C 0 1 N N N N N N 13.450 25.378 24.183 4.814  3.006  -0.493 C26 A1AGA 30 
A1AGA F1  F1  F 0 1 N N N N N N 7.086  26.928 23.993 8.449  -2.441 1.897  F1  A1AGA 31 
A1AGA N1  N2  N 0 1 N N N N N N 5.585  21.766 25.026 -5.219 -4.543 0.815  N1  A1AGA 32 
A1AGA N3  N3  N 0 1 N N N N N N 11.908 23.395 26.964 0.288  1.292  0.442  N3  A1AGA 33 
A1AGA N4  N4  N 0 1 N N N N N N 12.179 27.178 23.699 5.061  0.688  -1.061 N4  A1AGA 34 
A1AGA O2  O4  O 0 1 N N N N N N 6.786  20.212 23.867 -6.185 -3.093 2.268  O2  A1AGA 35 
A1AGA O4  O5  O 0 1 N N N N N N 12.792 27.675 21.544 5.335  0.858  -3.306 O4  A1AGA 36 
A1AGA O6  O6  O 0 1 N N N N N N 10.073 22.130 28.622 -1.830 0.653  -0.967 O6  A1AGA 37 
A1AGA H1  H1  H 0 1 N N N N N N 9.868  18.501 29.191 -5.635 1.623  0.301  H1  A1AGA 38 
A1AGA S1  S1  S 0 1 N Y N N N N 9.581  17.720 27.568 -6.349 0.877  -1.874 S1  A1AGA 39 
A1AGA H3  H3  H 0 1 N N N N N N 12.889 22.142 29.216 -2.296 2.007  2.511  H3  A1AGA 40 
A1AGA H4  H4  H 0 1 N N N N N N 13.292 20.625 28.343 -1.436 3.072  1.373  H4  A1AGA 41 
A1AGA H5  H5  H 0 1 N N N N N N 14.420 23.395 27.795 0.699  2.583  2.603  H5  A1AGA 42 
A1AGA H6  H6  H 0 1 N N N N N N 15.276 22.354 29.873 -1.589 3.655  4.317  H6  A1AGA 43 
A1AGA H7  H7  H 0 1 N N N N N N 15.754 20.897 28.937 0.144  3.957  4.591  H7  A1AGA 44 
A1AGA H8  H8  H 0 1 N N N N N N 16.543 22.476 28.606 -0.650 4.595  3.132  H8  A1AGA 45 
A1AGA H9  H9  H 0 1 N N N N N N 8.515  20.376 28.493 -3.913 -0.432 -1.153 H9  A1AGA 46 
A1AGA H10 H10 H 0 1 N N N N N N 7.107  19.084 26.851 -5.684 -0.620 1.326  H10 A1AGA 47 
A1AGA H11 H11 H 0 1 N N N N N N 8.493  19.139 25.709 -6.096 -1.257 -0.284 H11 A1AGA 48 
A1AGA H12 H12 H 0 1 N N N N N N 8.422  21.612 25.762 -3.644 -2.095 1.344  H12 A1AGA 49 
A1AGA H13 H13 H 0 1 N N N N N N 6.066  23.602 25.968 -4.530 -5.060 -1.111 H13 A1AGA 50 
A1AGA H14 H14 H 0 1 N N N N N N 4.743  22.670 26.748 -3.254 -4.891 0.130  H14 A1AGA 51 
A1AGA H15 H15 H 0 1 N N N N N N 6.230  21.179 27.780 -4.703 -2.730 -1.428 H15 A1AGA 52 
A1AGA H16 H16 H 0 1 N N N N N N 7.382  22.545 27.598 -3.011 -2.756 -0.827 H16 A1AGA 53 
A1AGA H17 H17 H 0 1 N N N N N N 12.257 21.435 26.329 -0.751 0.138  1.852  H17 A1AGA 54 
A1AGA H18 H18 H 0 1 N N N N N N 10.803 19.815 26.648 -3.432 0.315  1.648  H18 A1AGA 55 
A1AGA H19 H19 H 0 1 N N N N N N 8.151  16.944 29.184 -3.543 2.511  -0.434 H19 A1AGA 56 
A1AGA H20 H20 H 0 1 N N N N N N 15.923 22.240 26.213 0.019  0.389  3.537  H20 A1AGA 57 
A1AGA H21 H21 H 0 1 N N N N N N 15.028 20.708 26.495 0.535  1.501  4.828  H21 A1AGA 58 
A1AGA H22 H22 H 0 1 N N N N N N 14.197 22.106 25.732 -1.197 1.199  4.554  H22 A1AGA 59 
A1AGA H23 H23 H 0 1 N N N N N N 12.631 25.727 26.564 3.909  1.861  1.912  H23 A1AGA 60 
A1AGA H24 H24 H 0 1 N N N N N N 11.457 27.049 26.249 3.973  0.181  1.328  H24 A1AGA 61 
A1AGA H25 H25 H 0 1 N N N N N N 11.316 25.295 24.019 5.980  1.551  0.630  H25 A1AGA 62 
A1AGA H26 H26 H 0 1 N N N N N N 11.897 28.605 25.184 4.432  -1.131 -1.895 H26 A1AGA 63 
A1AGA H27 H27 H 0 1 N N N N N N 12.249 29.250 23.545 4.248  -1.006 -0.129 H27 A1AGA 64 
A1AGA H28 H28 H 0 1 N N N N N N 10.453 30.792 23.427 6.591  -1.628 -2.887 H28 A1AGA 65 
A1AGA H29 H29 H 0 1 N N N N N N 8.058  31.188 23.066 8.793  -2.687 -2.586 H29 A1AGA 66 
A1AGA H30 H30 H 0 1 N N N N N N 6.437  29.346 23.338 9.675  -3.073 -0.321 H30 A1AGA 67 
A1AGA H31 H31 H 0 1 N N N N N N 9.633  26.704 24.325 6.150  -1.335 1.344  H31 A1AGA 68 
A1AGA H32 H32 H 0 1 N N N N N N 13.089 24.842 22.100 6.430  3.155  -1.951 H32 A1AGA 69 
A1AGA H33 H33 H 0 1 N N N N N N 14.598 25.778 22.372 4.796  3.421  -2.635 H33 A1AGA 70 
A1AGA H34 H34 H 0 1 N N N N N N 13.500 24.301 24.401 3.754  3.256  -0.523 H34 A1AGA 71 
A1AGA H35 H35 H 0 1 N N N N N N 14.237 25.903 24.744 5.374  3.753  0.069  H35 A1AGA 72 
A1AGA H36 H36 H 0 1 N N N N N N 4.807  21.817 24.400 -5.697 -5.345 1.078  H36 A1AGA 73 
A1AGA H37 H37 H 0 1 N N N N N N 12.537 24.065 27.359 0.229  1.609  -0.473 H37 A1AGA 74 
A1AGA O7  O7  O 0 1 N Y N N N N ?      ?      ?      -7.107 2.035  -2.198 O7  A1AGA 75 
A1AGA O9  O9  O 0 1 N Y N N N N ?      ?      ?      -5.770 0.073  -2.892 O9  A1AGA 76 
A1AGA O8  O8  O 0 1 N Y N N N N ?      ?      ?      -7.346 -0.045 -1.188 O8  A1AGA 77 
A1AGA H2  H2  H 0 1 N N N N N N ?      ?      ?      -8.070 -0.336 -1.759 H2  A1AGA 78 
# 
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 
A1AGA O4  C24 DOUB N N 1  
A1AGA C24 C25 SING N N 2  
A1AGA C24 N4  SING N N 3  
A1AGA C25 C26 SING N N 4  
A1AGA C20 C21 DOUB Y N 5  
A1AGA C20 C19 SING Y N 6  
A1AGA C21 C22 SING Y N 7  
A1AGA C19 C18 DOUB Y N 8  
A1AGA N4  C17 SING N N 9  
A1AGA N4  C16 SING N N 10 
A1AGA C22 F1  SING N N 11 
A1AGA C22 C23 DOUB Y N 12 
A1AGA O2  C5  DOUB N N 13 
A1AGA C18 C23 SING Y N 14 
A1AGA C18 C17 SING N N 15 
A1AGA C26 C16 SING N N 16 
A1AGA C16 C15 SING N N 17 
A1AGA C5  N1  SING N N 18 
A1AGA C5  C4  SING N N 19 
A1AGA N1  C6  SING N N 20 
A1AGA O5  C14 DOUB N N 21 
A1AGA C15 O3  SING N N 22 
A1AGA C4  C3  SING N N 23 
A1AGA C4  C7  SING N N 24 
A1AGA C14 O3  SING N N 25 
A1AGA C14 N3  SING N N 26 
A1AGA C6  C7  SING N N 27 
A1AGA C13 C11 SING N N 28 
A1AGA C3  C2  SING N N 29 
A1AGA N3  C9  SING N N 30 
A1AGA C9  C8  SING N N 31 
A1AGA C9  C10 SING N N 32 
A1AGA N2  C2  SING N N 33 
A1AGA N2  C8  SING N N 34 
A1AGA C2  C1  SING N N 35 
A1AGA C8  O6  DOUB N N 36 
A1AGA C11 C10 SING N N 37 
A1AGA C11 C12 SING N N 38 
A1AGA C1  O1  SING N N 39 
A1AGA C1  H1  SING N N 40 
A1AGA C1  S1  SING N N 41 
A1AGA C10 H3  SING N N 42 
A1AGA C10 H4  SING N N 43 
A1AGA C11 H5  SING N N 44 
A1AGA C12 H6  SING N N 45 
A1AGA C12 H7  SING N N 46 
A1AGA C12 H8  SING N N 47 
A1AGA C2  H9  SING N N 48 
A1AGA C3  H10 SING N N 49 
A1AGA C3  H11 SING N N 50 
A1AGA C4  H12 SING N N 51 
A1AGA C6  H13 SING N N 52 
A1AGA C6  H14 SING N N 53 
A1AGA C7  H15 SING N N 54 
A1AGA C7  H16 SING N N 55 
A1AGA C9  H17 SING N N 56 
A1AGA N2  H18 SING N N 57 
A1AGA O1  H19 SING N N 58 
A1AGA C13 H20 SING N N 59 
A1AGA C13 H21 SING N N 60 
A1AGA C13 H22 SING N N 61 
A1AGA C15 H23 SING N N 62 
A1AGA C15 H24 SING N N 63 
A1AGA C16 H25 SING N N 64 
A1AGA C17 H26 SING N N 65 
A1AGA C17 H27 SING N N 66 
A1AGA C19 H28 SING N N 67 
A1AGA C20 H29 SING N N 68 
A1AGA C21 H30 SING N N 69 
A1AGA C23 H31 SING N N 70 
A1AGA C25 H32 SING N N 71 
A1AGA C25 H33 SING N N 72 
A1AGA C26 H34 SING N N 73 
A1AGA C26 H35 SING N N 74 
A1AGA N1  H36 SING N N 75 
A1AGA N3  H37 SING N N 76 
A1AGA S1  O7  DOUB N N 77 
A1AGA S1  O9  DOUB N N 78 
A1AGA S1  O8  SING N N 79 
A1AGA O8  H2  SING N N 80 
# 
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 
A1AGA SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O)(=O)O"                                                                                                                                                                                          
A1AGA InChI            InChI                1.06  "InChI=1S/C26H37FN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25-/m0/s1" 
A1AGA InChIKey         InChI                1.06  WUKOFKVFVKFOQQ-BEGIFEFTSA-N                                                                                                                                                                                                                                          
A1AGA SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                                                                
A1AGA SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                                         
A1AGA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc(c3)F"                                                                                                                                                                 
A1AGA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)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 
A1AGA "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                        
A1AGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(3-fluorophenyl)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 
A1AGA "Create component" 2024-02-29 RCSB 
A1AGA "Initial release"  2024-07-10 RCSB 
A1AGA "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGA 
_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               C1 
_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      ? 
# 
