data_A1AGJ
# 
_chem_comp.id                                    A1AGJ 
_chem_comp.name                                  "(1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)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 Cl 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                        617.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGJ 
_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        9ASY 
_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 
A1AGJ C1  C1  C  0 1 N N S N N N -17.186 -6.793 6.322  -5.276 1.000  -1.587 C1  A1AGJ 1  
A1AGJ C2  C2  C  0 1 N N S N N N -17.546 -5.989 5.085  -4.362 -0.225 -1.533 C2  A1AGJ 2  
A1AGJ C3  C3  C  0 1 N N N N N N -16.958 -4.580 5.134  -5.213 -1.490 -1.406 C3  A1AGJ 3  
A1AGJ C7  C4  C  0 1 N N N N N N -15.839 -4.544 2.841  -5.156 -4.016 -1.476 C7  A1AGJ 4  
A1AGJ C8  C5  C  0 1 N N N N N N -19.697 -6.377 3.954  -2.318 0.575  -0.476 C8  A1AGJ 5  
A1AGJ C9  C6  C  0 1 N N S N N N -21.202 -6.134 3.977  -1.334 0.569  0.666  C9  A1AGJ 6  
A1AGJ C10 C7  C  0 1 N N N N N N -21.919 -7.225 4.765  -1.874 1.433  1.808  C10 A1AGJ 7  
A1AGJ C11 C8  C  0 1 N N N N N N -23.424 -7.310 4.519  -3.095 0.752  2.430  C11 A1AGJ 8  
A1AGJ C12 C9  C  0 1 N N N N N N -24.070 -8.307 5.462  -2.661 -0.545 3.116  C12 A1AGJ 9  
A1AGJ C13 C10 C  0 1 N N N N N N -24.071 -5.944 4.664  -3.730 1.686  3.461  C13 A1AGJ 10 
A1AGJ C14 C11 C  0 1 N N N N N N -21.757 -4.909 1.961  1.079  0.826  0.884  C14 A1AGJ 11 
A1AGJ C15 C12 C  0 1 N N N N N N -22.576 -3.981 -0.095 3.419  1.051  1.297  C15 A1AGJ 12 
A1AGJ C16 C13 C  0 1 N N S N N N -23.199 -2.762 0.557  4.633  1.800  0.745  C16 A1AGJ 13 
A1AGJ C19 C14 C  0 1 Y N N N N N -21.822 -0.449 -1.372 7.131  -0.512 -2.033 C19 A1AGJ 14 
A1AGJ C20 C15 C  0 1 Y N N N N N -20.637 0.112  -1.801 8.390  -1.070 -1.912 C20 A1AGJ 15 
A1AGJ C21 C16 C  0 1 Y N N N N N -20.187 -0.092 -3.086 8.749  -1.719 -0.746 C21 A1AGJ 16 
A1AGJ C22 C17 C  0 1 Y N N N N N -20.944 -0.867 -3.933 7.848  -1.810 0.301  C22 A1AGJ 17 
A1AGJ C23 C18 C  0 1 Y N N N N N -22.128 -1.433 -3.516 6.588  -1.251 0.179  C23 A1AGJ 18 
A1AGJ C17 C19 C  0 1 N N N N N N -23.872 -1.850 -1.769 4.860  0.011  -1.120 C17 A1AGJ 19 
A1AGJ C18 C20 C  0 1 Y N N N N N -22.578 -1.230 -2.226 6.232  -0.597 -0.986 C18 A1AGJ 20 
A1AGJ C6  C21 C  0 1 N N N N N N -15.353 -3.383 1.996  -5.179 -4.377 0.026  C6  A1AGJ 21 
A1AGJ N1  N1  N  0 1 N N N N N N -15.688 -2.220 2.806  -3.970 -3.768 0.593  N1  A1AGJ 22 
A1AGJ N2  N2  N  0 1 N N N N N N -19.002 -5.909 4.990  -3.470 -0.118 -0.377 N2  A1AGJ 23 
A1AGJ N3  N3  N  0 1 N N N N N N -21.745 -6.064 2.639  -0.052 1.110  0.208  N3  A1AGJ 24 
A1AGJ C5  C22 C  0 1 N N N N N N -16.589 -2.462 3.735  -3.463 -2.832 -0.228 C5  A1AGJ 25 
A1AGJ C4  C23 C  0 1 N N S N N N -16.899 -3.947 3.749  -4.309 -2.723 -1.477 C4  A1AGJ 26 
A1AGJ N4  N4  N  0 1 N N N N N N -24.003 -1.916 -0.323 4.892  1.396  -0.642 N4  A1AGJ 27 
A1AGJ CL1 CL1 CL 0 0 N N N N N N -20.397 -1.139 -5.563 8.295  -2.631 1.763  CL1 A1AGJ 28 
A1AGJ C24 C24 C  0 1 N N N N N N -24.890 -1.185 0.356  5.161  2.460  -1.418 C24 A1AGJ 29 
A1AGJ C25 C25 C  0 1 N N N N N N -25.062 -1.814 1.704  5.098  3.731  -0.600 C25 A1AGJ 30 
A1AGJ C26 C26 C  0 1 N N N N N N -24.270 -3.116 1.590  4.345  3.316  0.686  C26 A1AGJ 31 
A1AGJ O1  O1  O  0 1 N N N N N N -15.776 -6.960 6.425  -6.224 0.842  -2.645 O1  A1AGJ 32 
A1AGJ O2  O2  O  0 1 N N N N N N -17.113 -1.614 4.451  -2.473 -2.170 0.001  O2  A1AGJ 33 
A1AGJ O3  O3  O  0 1 N N N N N N -22.565 -5.037 0.885  2.241  1.403  0.524  O3  A1AGJ 34 
A1AGJ O4  O4  O  0 1 N N N N N N -25.430 -0.169 -0.055 5.418  2.409  -2.603 O4  A1AGJ 35 
A1AGJ O5  O5  O  0 1 N N N N N N -21.150 -3.910 2.277  1.050  0.049  1.817  O5  A1AGJ 36 
A1AGJ O6  O6  O  0 1 N N N N N N -19.180 -6.971 3.012  -2.074 1.204  -1.484 O6  A1AGJ 37 
A1AGJ H1  H1  H  0 1 N N N N N N -17.639 -7.788 6.200  -4.677 1.893  -1.767 H1  A1AGJ 38 
A1AGJ S1  S1  S  0 1 N Y N N N N -17.525 -6.256 7.183  -6.155 1.170  -0.009 S1  A1AGJ 39 
A1AGJ H3  H3  H  0 1 N N N N N N -17.148 -6.506 4.199  -3.769 -0.277 -2.446 H3  A1AGJ 40 
A1AGJ H4  H4  H  0 1 N N N N N N -15.939 -4.633 5.546  -5.739 -1.480 -0.451 H4  A1AGJ 41 
A1AGJ H5  H5  H  0 1 N N N N N N -17.585 -3.954 5.786  -5.938 -1.524 -2.219 H5  A1AGJ 42 
A1AGJ H6  H6  H  0 1 N N N N N N -16.272 -5.331 2.206  -4.671 -4.800 -2.058 H6  A1AGJ 43 
A1AGJ H7  H7  H  0 1 N N N N N N -15.013 -4.964 3.434  -6.162 -3.824 -1.848 H7  A1AGJ 44 
A1AGJ H8  H8  H  0 1 N N N N N N -21.382 -5.175 4.486  -1.193 -0.452 1.018  H8  A1AGJ 45 
A1AGJ H9  H9  H  0 1 N N N N N N -21.473 -8.193 4.493  -1.101 1.555  2.567  H9  A1AGJ 46 
A1AGJ H10 H10 H  0 1 N N N N N N -21.758 -7.035 5.836  -2.161 2.410  1.420  H10 A1AGJ 47 
A1AGJ H11 H11 H  0 1 N N N N N N -23.583 -7.658 3.488  -3.821 0.525  1.649  H11 A1AGJ 48 
A1AGJ H12 H12 H  0 1 N N N N N N -23.589 -9.289 5.343  -3.540 -1.071 3.488  H12 A1AGJ 49 
A1AGJ H13 H13 H  0 1 N N N N N N -23.948 -7.962 6.499  -2.136 -1.178 2.399  H13 A1AGJ 50 
A1AGJ H14 H14 H  0 1 N N N N N N -25.141 -8.392 5.227  -1.998 -0.312 3.948  H14 A1AGJ 51 
A1AGJ H15 H15 H  0 1 N N N N N N -25.153 -6.029 4.483  -4.039 2.610  2.972  H15 A1AGJ 52 
A1AGJ H16 H16 H  0 1 N N N N N N -23.898 -5.563 5.681  -4.600 1.201  3.903  H16 A1AGJ 53 
A1AGJ H17 H17 H  0 1 N N N N N N -23.630 -5.250 3.933  -3.004 1.913  4.241  H17 A1AGJ 54 
A1AGJ H18 H18 H  0 1 N N N N N N -23.171 -4.285 -0.969 3.591  -0.023 1.227  H18 A1AGJ 55 
A1AGJ H19 H19 H  0 1 N N N N N N -21.548 -3.753 -0.413 3.265  1.327  2.340  H19 A1AGJ 56 
A1AGJ H20 H20 H  0 1 N N N N N N -22.412 -2.165 1.041  5.509  1.607  1.365  H20 A1AGJ 57 
A1AGJ H21 H21 H  0 1 N N N N N N -22.162 -0.277 -0.361 6.851  -0.005 -2.945 H21 A1AGJ 58 
A1AGJ H22 H22 H  0 1 N N N N N N -20.056 0.718  -1.121 9.093  -0.998 -2.728 H22 A1AGJ 59 
A1AGJ H23 H23 H  0 1 N N N N N N -19.259 0.347  -3.422 9.732  -2.155 -0.651 H23 A1AGJ 60 
A1AGJ H24 H24 H  0 1 N N N N N N -22.706 -2.037 -4.199 5.885  -1.322 0.995  H24 A1AGJ 61 
A1AGJ H25 H25 H  0 1 N N N N N N -24.705 -1.252 -2.167 4.555  -0.005 -2.166 H25 A1AGJ 62 
A1AGJ H26 H26 H  0 1 N N N N N N -23.930 -2.872 -2.171 4.149  -0.562 -0.525 H26 A1AGJ 63 
A1AGJ H27 H27 H  0 1 N N N N N N -15.875 -3.354 1.028  -6.068 -3.961 0.500  H27 A1AGJ 64 
A1AGJ H28 H28 H  0 1 N N N N N N -14.268 -3.446 1.826  -5.153 -5.459 0.154  H28 A1AGJ 65 
A1AGJ H29 H29 H  0 1 N N N N N N -15.272 -1.321 2.669  -3.586 -4.011 1.450  H29 A1AGJ 66 
A1AGJ H30 H30 H  0 1 N N N N N N -19.503 -5.481 5.742  -3.707 -0.547 0.461  H30 A1AGJ 67 
A1AGJ H31 H31 H  0 1 N N N N N N -22.117 -6.889 2.214  -0.017 1.673  -0.581 H31 A1AGJ 68 
A1AGJ H32 H32 H  0 1 N N N N N N -17.878 -4.094 3.269  -3.676 -2.681 -2.364 H32 A1AGJ 69 
A1AGJ H33 H33 H  0 1 N N N N N N -24.649 -1.170 2.495  6.102  4.079  -0.358 H33 A1AGJ 70 
A1AGJ H34 H34 H  0 1 N N N N N N -26.123 -2.016 1.912  4.545  4.503  -1.136 H34 A1AGJ 71 
A1AGJ H35 H35 H  0 1 N N N N N N -24.907 -3.939 1.236  3.276  3.507  0.590  H35 A1AGJ 72 
A1AGJ H36 H36 H  0 1 N N N N N N -23.817 -3.392 2.554  4.754  3.826  1.559  H36 A1AGJ 73 
A1AGJ H37 H37 H  0 1 N N N N N N -15.572 -7.465 7.204  -6.793 0.066  -2.550 H37 A1AGJ 74 
A1AGJ O9  O9  O  0 1 N Y N N N N ?       ?      ?      -5.273 1.631  1.005  O9  A1AGJ 75 
A1AGJ O8  O8  O  0 1 N Y N N N N ?       ?      ?      -7.113 2.331  -0.230 O8  A1AGJ 76 
A1AGJ O7  O7  O  0 1 N Y N N N N ?       ?      ?      -7.004 0.052  0.212  O7  A1AGJ 77 
A1AGJ H2  H2  H  0 1 N N N N N N ?       ?      ?      -7.659 2.543  0.539  H2  A1AGJ 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 
A1AGJ CL1 C22 SING N N 1  
A1AGJ C22 C23 DOUB Y N 2  
A1AGJ C22 C21 SING Y N 3  
A1AGJ C23 C18 SING Y N 4  
A1AGJ C21 C20 DOUB Y N 5  
A1AGJ C18 C17 SING N N 6  
A1AGJ C18 C19 DOUB Y N 7  
A1AGJ C20 C19 SING Y N 8  
A1AGJ C17 N4  SING N N 9  
A1AGJ N4  C24 SING N N 10 
A1AGJ N4  C16 SING N N 11 
A1AGJ C15 C16 SING N N 12 
A1AGJ C15 O3  SING N N 13 
A1AGJ O4  C24 DOUB N N 14 
A1AGJ C24 C25 SING N N 15 
A1AGJ C16 C26 SING N N 16 
A1AGJ O3  C14 SING N N 17 
A1AGJ C26 C25 SING N N 18 
A1AGJ C14 O5  DOUB N N 19 
A1AGJ C14 N3  SING N N 20 
A1AGJ C6  N1  SING N N 21 
A1AGJ C6  C7  SING N N 22 
A1AGJ N3  C9  SING N N 23 
A1AGJ N1  C5  SING N N 24 
A1AGJ C7  C4  SING N N 25 
A1AGJ O6  C8  DOUB N N 26 
A1AGJ C5  C4  SING N N 27 
A1AGJ C5  O2  DOUB N N 28 
A1AGJ C4  C3  SING N N 29 
A1AGJ C8  C9  SING N N 30 
A1AGJ C8  N2  SING N N 31 
A1AGJ C9  C10 SING N N 32 
A1AGJ C11 C13 SING N N 33 
A1AGJ C11 C10 SING N N 34 
A1AGJ C11 C12 SING N N 35 
A1AGJ N2  C2  SING N N 36 
A1AGJ C2  C3  SING N N 37 
A1AGJ C2  C1  SING N N 38 
A1AGJ C1  O1  SING N N 39 
A1AGJ C1  H1  SING N N 40 
A1AGJ C1  S1  SING N N 41 
A1AGJ C2  H3  SING N N 42 
A1AGJ C3  H4  SING N N 43 
A1AGJ C3  H5  SING N N 44 
A1AGJ C7  H6  SING N N 45 
A1AGJ C7  H7  SING N N 46 
A1AGJ C9  H8  SING N N 47 
A1AGJ C10 H9  SING N N 48 
A1AGJ C10 H10 SING N N 49 
A1AGJ C11 H11 SING N N 50 
A1AGJ C12 H12 SING N N 51 
A1AGJ C12 H13 SING N N 52 
A1AGJ C12 H14 SING N N 53 
A1AGJ C13 H15 SING N N 54 
A1AGJ C13 H16 SING N N 55 
A1AGJ C13 H17 SING N N 56 
A1AGJ C15 H18 SING N N 57 
A1AGJ C15 H19 SING N N 58 
A1AGJ C16 H20 SING N N 59 
A1AGJ C19 H21 SING N N 60 
A1AGJ C20 H22 SING N N 61 
A1AGJ C21 H23 SING N N 62 
A1AGJ C23 H24 SING N N 63 
A1AGJ C17 H25 SING N N 64 
A1AGJ C17 H26 SING N N 65 
A1AGJ C6  H27 SING N N 66 
A1AGJ C6  H28 SING N N 67 
A1AGJ N1  H29 SING N N 68 
A1AGJ N2  H30 SING N N 69 
A1AGJ N3  H31 SING N N 70 
A1AGJ C4  H32 SING N N 71 
A1AGJ C25 H33 SING N N 72 
A1AGJ C25 H34 SING N N 73 
A1AGJ C26 H35 SING N N 74 
A1AGJ C26 H36 SING N N 75 
A1AGJ O1  H37 SING N N 76 
A1AGJ S1  O9  DOUB N N 77 
A1AGJ S1  O8  SING N N 78 
A1AGJ S1  O7  DOUB N N 79 
A1AGJ 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 
A1AGJ SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O)O"                                                                                                                                                                                          
A1AGJ InChI            InChI                1.06  "InChI=1S/C26H37ClN4O9S/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" 
A1AGJ InChIKey         InChI                1.06  JNJYSDKMQGAPIR-BEGIFEFTSA-N                                                                                                                                                                                                                                           
A1AGJ SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O"                                                                                                                                                                
A1AGJ SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                                         
A1AGJ 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)N2Cc3cccc(c3)Cl"                                                                                                                                                                      
A1AGJ 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)Cl"                                                                                                                                                                                          
# 
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 
A1AGJ "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                  
A1AGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(3-chlorophenyl)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 
A1AGJ "Create component" 2024-02-29 RCSB 
A1AGJ "Initial release"  2024-07-10 RCSB 
A1AGJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGJ 
_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      ? 
# 
