data_A1AGH
# 
_chem_comp.id                                    A1AGH 
_chem_comp.name                                  "(1R,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                     A1AGH 
_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 
A1AGH C1  C1  C 0 1 N N N N N N 10.751 23.970 25.833 -1.144 1.871  -0.863 C1  A1AGH 1  
A1AGH C2  C2  C 0 1 N N N N N N 9.370  25.726 25.142 -3.441 2.516  -0.927 C2  A1AGH 2  
A1AGH C3  C3  C 0 1 N N S N N N 9.151  27.232 25.135 -4.568 2.912  0.030  C3  A1AGH 3  
A1AGH C4  C4  C 0 1 N N N N N N 11.619 27.765 24.699 -5.044 0.401  0.471  C4  A1AGH 4  
A1AGH C5  C5  C 0 1 N N N N N N 12.001 28.307 26.083 -6.498 0.142  0.072  C5  A1AGH 5  
A1AGH C6  C6  C 0 1 Y N N N N N 11.715 29.782 26.158 -6.647 -1.287 -0.385 C6  A1AGH 6  
A1AGH C10 C7  C 0 1 Y N N N N N 10.165 31.608 26.472 -7.099 -3.586 0.109  C10 A1AGH 7  
A1AGH C11 C8  C 0 1 Y N N N N N 10.432 30.248 26.431 -6.963 -2.275 0.529  C11 A1AGH 8  
A1AGH C12 C9  C 0 1 N N N N N N 9.741  28.849 23.511 -5.056 2.200  2.185  C12 A1AGH 9  
A1AGH C13 C10 C 0 1 N N N N N N 8.253  28.945 23.699 -4.824 3.694  2.282  C13 A1AGH 10 
A1AGH C14 C11 C 0 1 N N N N N N 7.897  27.620 24.335 -4.102 4.052  0.962  C14 A1AGH 11 
A1AGH C15 C12 C 0 1 N N S N N N 11.905 22.202 27.072 1.164  1.095  -0.963 C15 A1AGH 12 
A1AGH C16 C13 C 0 1 N N N N N N 13.037 22.013 28.077 1.910  2.270  -1.599 C16 A1AGH 13 
A1AGH C17 C14 C 0 1 N N N N N N 14.396 22.501 27.604 3.056  1.740  -2.462 C17 A1AGH 14 
A1AGH C18 C15 C 0 1 N N N N N N 15.405 22.448 28.760 2.482  0.970  -3.654 C18 A1AGH 15 
A1AGH C19 C16 C 0 1 N N N N N N 14.888 21.706 26.417 3.897  2.912  -2.970 C19 A1AGH 16 
A1AGH C20 C17 C 0 1 N N N N N N 10.596 21.686 27.662 2.087  0.363  -0.024 C20 A1AGH 17 
A1AGH C21 C18 C 0 1 N N S N N N 8.884  19.933 27.626 3.793  -1.324 0.407  C21 A1AGH 18 
A1AGH C22 C19 C 0 1 N N N N N N 7.898  19.822 26.451 4.647  -0.396 1.275  C22 A1AGH 19 
A1AGH C23 C20 C 0 1 N N S N N N 7.464  21.159 25.842 5.621  0.379  0.386  C23 A1AGH 20 
A1AGH C24 C21 C 0 1 N N N N N N 6.541  21.033 24.635 6.492  1.289  1.223  C24 A1AGH 21 
A1AGH C25 C22 C 0 1 N N N N N N 5.730  22.838 25.888 7.920  0.251  -0.286 C25 A1AGH 22 
A1AGH C26 C23 C 0 1 N N N N N N 6.679  22.059 26.804 6.622  -0.587 -0.290 C26 A1AGH 23 
A1AGH C27 C24 C 0 1 N N R N N N 9.160  18.598 28.269 2.876  -2.159 1.303  C27 A1AGH 24 
A1AGH C7  C25 C 0 1 Y N N N N N 12.715 30.714 25.903 -6.472 -1.608 -1.718 C7  A1AGH 25 
A1AGH C8  C26 C 0 1 Y N N N N N 12.445 32.075 25.954 -6.608 -2.918 -2.137 C8  A1AGH 26 
A1AGH C9  C27 C 0 1 Y N N N N N 11.172 32.519 26.237 -6.918 -3.908 -1.223 C9  A1AGH 27 
A1AGH N1  N1  N 0 1 N N N N N N 10.207 27.967 24.427 -4.900 1.790  0.915  N1  A1AGH 28 
A1AGH N2  N2  N 0 1 N N N N N N 11.699 23.590 26.711 0.007  1.597  -0.217 N2  A1AGH 29 
A1AGH N3  N3  N 0 1 N N N N N N 10.166 20.501 27.217 2.980  -0.522 -0.511 N3  A1AGH 30 
A1AGH N4  N4  N 0 1 N N N N N N 5.597  21.963 24.732 7.774  1.194  0.829  N4  A1AGH 31 
A1AGH O1  O1  O 0 1 N N N N N N 10.080 23.210 25.158 -1.197 1.783  -2.073 O1  A1AGH 32 
A1AGH O2  O2  O 0 1 N N N N N N 10.540 25.302 25.885 -2.236 2.236  -0.166 O2  A1AGH 33 
A1AGH O3  O3  O 0 1 N N N N N N 10.412 29.510 22.717 -5.338 1.479  3.119  O3  A1AGH 34 
A1AGH O4  O4  O 0 1 N N N N N N 6.658  20.209 23.712 6.092  2.002  2.119  O4  A1AGH 35 
A1AGH O5  O5  O 0 1 N N N N N N 7.933  18.050 28.737 3.668  -2.918 2.219  O5  A1AGH 36 
A1AGH O6  O6  O 0 1 N N N N N N 9.988  22.362 28.497 2.028  0.569  1.169  O6  A1AGH 37 
A1AGH H1  H1  H 0 1 N N N N N N 8.485  25.250 25.590 -3.733 1.627  -1.484 H1  A1AGH 38 
A1AGH H2  H2  H 0 1 N N N N N N 9.481  25.388 24.101 -3.250 3.334  -1.622 H2  A1AGH 39 
A1AGH H3  H3  H 0 1 N N N N N N 9.055  27.597 26.168 -5.448 3.222  -0.534 H3  A1AGH 40 
A1AGH H4  H4  H 0 1 N N N N N N 11.841 26.688 24.662 -4.765 -0.271 1.282  H4  A1AGH 41 
A1AGH H5  H5  H 0 1 N N N N N N 12.210 28.288 23.933 -4.395 0.225  -0.387 H5  A1AGH 42 
A1AGH H6  H6  H 0 1 N N N N N N 11.415 27.783 26.853 -7.148 0.318  0.930  H6  A1AGH 43 
A1AGH H7  H7  H 0 1 N N N N N N 13.073 28.135 26.258 -6.778 0.813  -0.739 H7  A1AGH 44 
A1AGH H8  H8  H 0 1 N N N N N N 9.165  31.954 26.689 -7.345 -4.358 0.823  H8  A1AGH 45 
A1AGH H9  H9  H 0 1 N N N N N N 9.635  29.542 26.613 -7.103 -2.024 1.569  H9  A1AGH 46 
A1AGH H10 H10 H 0 1 N N N N N N 7.993  29.783 24.362 -5.774 4.224  2.352  H10 A1AGH 47 
A1AGH H11 H11 H 0 1 N N N N N N 7.741  29.069 22.733 -4.192 3.928  3.139  H11 A1AGH 48 
A1AGH H12 H12 H 0 1 N N N N N N 7.028  27.729 25.001 -3.019 4.031  1.092  H12 A1AGH 49 
A1AGH H13 H13 H 0 1 N N N N N N 7.677  26.865 23.566 -4.430 5.021  0.588  H13 A1AGH 50 
A1AGH H14 H14 H 0 1 N N N N N N 12.137 21.617 26.170 0.825  0.414  -1.744 H14 A1AGH 51 
A1AGH H15 H15 H 0 1 N N N N N N 12.776 22.562 28.994 1.222  2.844  -2.220 H15 A1AGH 52 
A1AGH H16 H16 H 0 1 N N N N N N 13.118 20.940 28.303 2.312  2.912  -0.815 H16 A1AGH 53 
A1AGH H17 H17 H 0 1 N N N N N N 14.292 23.551 27.294 3.681  1.074  -1.867 H17 A1AGH 54 
A1AGH H18 H18 H 0 1 N N N N N N 15.022 23.034 29.609 1.910  1.651  -4.285 H18 A1AGH 55 
A1AGH H19 H19 H 0 1 N N N N N N 15.551 21.403 29.072 3.298  0.536  -4.233 H19 A1AGH 56 
A1AGH H20 H20 H 0 1 N N N N N N 16.365 22.869 28.428 1.830  0.175  -3.293 H20 A1AGH 57 
A1AGH H21 H21 H 0 1 N N N N N N 15.871 22.086 26.103 4.306  3.461  -2.121 H21 A1AGH 58 
A1AGH H22 H22 H 0 1 N N N N N N 14.977 20.646 26.697 4.714  2.534  -3.585 H22 A1AGH 59 
A1AGH H23 H23 H 0 1 N N N N N N 14.174 21.807 25.587 3.271  3.578  -3.565 H23 A1AGH 60 
A1AGH H24 H24 H 0 1 N N N N N N 8.432  20.591 28.383 4.442  -1.986 -0.165 H24 A1AGH 61 
A1AGH H25 H25 H 0 1 N N N N N N 6.997  19.302 26.809 4.000  0.305  1.802  H25 A1AGH 62 
A1AGH H26 H26 H 0 1 N N N N N N 8.376  19.226 25.660 5.207  -0.989 1.997  H26 A1AGH 63 
A1AGH H27 H27 H 0 1 N N N N N N 8.368  21.701 25.528 5.078  0.952  -0.365 H27 A1AGH 64 
A1AGH H28 H28 H 0 1 N N N N N N 6.164  23.807 25.602 8.784  -0.393 -0.124 H28 A1AGH 65 
A1AGH H29 H29 H 0 1 N N N N N N 4.757  23.001 26.374 8.023  0.791  -1.227 H29 A1AGH 66 
A1AGH H30 H30 H 0 1 N N N N N N 6.115  21.457 27.531 6.743  -1.497 0.297  H30 A1AGH 67 
A1AGH H31 H31 H 0 1 N N N N N N 7.354  22.742 27.340 6.312  -0.820 -1.309 H31 A1AGH 68 
A1AGH S1  S1  S 0 1 N Y N N N N 9.851  18.710 29.079 1.890  -3.285 0.278  S1  A1AGH 69 
A1AGH H33 H33 H 0 1 N N N N N N 9.529  17.939 27.469 2.211  -1.498 1.860  H33 A1AGH 70 
A1AGH H34 H34 H 0 1 N N N N N N 13.712 30.376 25.663 -6.229 -0.835 -2.432 H34 A1AGH 71 
A1AGH H35 H35 H 0 1 N N N N N N 13.235 32.788 25.771 -6.472 -3.169 -3.178 H35 A1AGH 72 
A1AGH H36 H36 H 0 1 N N N N N N 10.964 33.578 26.275 -7.024 -4.931 -1.550 H36 A1AGH 73 
A1AGH H37 H37 H 0 1 N N N N N N 12.280 24.289 27.128 0.069  1.732  0.742  H37 A1AGH 74 
A1AGH H38 H38 H 0 1 N N N N N N 10.742 19.986 26.582 3.084  -0.628 -1.470 H38 A1AGH 75 
A1AGH H39 H39 H 0 1 N N N N N N 4.857  22.054 24.066 8.507  1.685  1.231  H39 A1AGH 76 
A1AGH H40 H40 H 0 1 N N N N N N 8.097  17.208 29.144 4.221  -2.380 2.800  H40 A1AGH 77 
A1AGH O7  O7  O 0 1 N Y N N N N ?      ?      ?      0.905  -3.941 1.064  O7  A1AGH 78 
A1AGH O8  O8  O 0 1 N Y N N N N ?      ?      ?      1.091  -2.365 -0.635 O8  A1AGH 79 
A1AGH O9  O9  O 0 1 N Y N N N N ?      ?      ?      2.728  -4.016 -0.607 O9  A1AGH 80 
A1AGH H32 H32 H 0 1 N N N N N N ?      ?      ?      0.508  -2.832 -1.250 H32 A1AGH 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 
A1AGH O3  C12 DOUB N N 1  
A1AGH C12 C13 SING N N 2  
A1AGH C12 N1  SING N N 3  
A1AGH C13 C14 SING N N 4  
A1AGH O4  C24 DOUB N N 5  
A1AGH C14 C3  SING N N 6  
A1AGH N1  C4  SING N N 7  
A1AGH N1  C3  SING N N 8  
A1AGH C24 N4  SING N N 9  
A1AGH C24 C23 SING N N 10 
A1AGH C4  C5  SING N N 11 
A1AGH N4  C25 SING N N 12 
A1AGH C3  C2  SING N N 13 
A1AGH C2  O2  SING N N 14 
A1AGH O1  C1  DOUB N N 15 
A1AGH C1  O2  SING N N 16 
A1AGH C1  N2  SING N N 17 
A1AGH C23 C22 SING N N 18 
A1AGH C23 C26 SING N N 19 
A1AGH C25 C26 SING N N 20 
A1AGH C7  C8  DOUB Y N 21 
A1AGH C7  C6  SING Y N 22 
A1AGH C8  C9  SING Y N 23 
A1AGH C5  C6  SING N N 24 
A1AGH C6  C11 DOUB Y N 25 
A1AGH C9  C10 DOUB Y N 26 
A1AGH C19 C17 SING N N 27 
A1AGH C11 C10 SING Y N 28 
A1AGH C22 C21 SING N N 29 
A1AGH N2  C15 SING N N 30 
A1AGH C15 C20 SING N N 31 
A1AGH C15 C16 SING N N 32 
A1AGH N3  C21 SING N N 33 
A1AGH N3  C20 SING N N 34 
A1AGH C17 C16 SING N N 35 
A1AGH C17 C18 SING N N 36 
A1AGH C21 C27 SING N N 37 
A1AGH C20 O6  DOUB N N 38 
A1AGH C27 O5  SING N N 39 
A1AGH C2  H1  SING N N 40 
A1AGH C2  H2  SING N N 41 
A1AGH C3  H3  SING N N 42 
A1AGH C4  H4  SING N N 43 
A1AGH C4  H5  SING N N 44 
A1AGH C5  H6  SING N N 45 
A1AGH C5  H7  SING N N 46 
A1AGH C10 H8  SING N N 47 
A1AGH C11 H9  SING N N 48 
A1AGH C13 H10 SING N N 49 
A1AGH C13 H11 SING N N 50 
A1AGH C14 H12 SING N N 51 
A1AGH C14 H13 SING N N 52 
A1AGH C15 H14 SING N N 53 
A1AGH C16 H15 SING N N 54 
A1AGH C16 H16 SING N N 55 
A1AGH C17 H17 SING N N 56 
A1AGH C18 H18 SING N N 57 
A1AGH C18 H19 SING N N 58 
A1AGH C18 H20 SING N N 59 
A1AGH C19 H21 SING N N 60 
A1AGH C19 H22 SING N N 61 
A1AGH C19 H23 SING N N 62 
A1AGH C21 H24 SING N N 63 
A1AGH C22 H25 SING N N 64 
A1AGH C22 H26 SING N N 65 
A1AGH C23 H27 SING N N 66 
A1AGH C25 H28 SING N N 67 
A1AGH C25 H29 SING N N 68 
A1AGH C26 H30 SING N N 69 
A1AGH C26 H31 SING N N 70 
A1AGH C27 S1  SING N N 71 
A1AGH C27 H33 SING N N 72 
A1AGH C7  H34 SING N N 73 
A1AGH C8  H35 SING N N 74 
A1AGH C9  H36 SING N N 75 
A1AGH N2  H37 SING N N 76 
A1AGH N3  H38 SING N N 77 
A1AGH N4  H39 SING N N 78 
A1AGH O5  H40 SING N N 79 
A1AGH S1  O7  DOUB N N 80 
A1AGH S1  O8  SING N N 81 
A1AGH S1  O9  DOUB N N 82 
A1AGH O8  H32 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 
A1AGH SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CCc1ccccc1)C(O)S(=O)(=O)O"                                                                                                                                                                               
A1AGH 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" 
A1AGH InChIKey         InChI                1.06  FDODUQVFBIGMCE-LEUUJVKFSA-N                                                                                                                                                                                                                             
A1AGH 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"                                                                                                                                                      
A1AGH 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"                                                                                                                                                              
A1AGH 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"                                                                                                                                                           
A1AGH 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 
A1AGH "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,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"                                                
A1AGH "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 
A1AGH "Create component" 2024-02-29 RCSB 
A1AGH "Initial release"  2024-07-10 RCSB 
A1AGH "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGH 
_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      ? 
# 
