data_A1JDJ
# 
_chem_comp.id                                    A1JDJ 
_chem_comp.name                                  "2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 Cl N5 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-16 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        624.129 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9R8R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1JDJ N1  N1  N  0 1 N N N N N N 6.867  3.165  19.322 3.734  3.272  0.117  N1  A1JDJ 1  
A1JDJ N3  N2  N  0 1 Y N N N N N 6.472  11.744 20.143 4.888  -5.145 0.962  N3  A1JDJ 2  
A1JDJ C4  C1  C  0 1 Y N N N N N 6.032  4.228  19.779 2.570  2.829  0.753  C4  A1JDJ 3  
A1JDJ C5  C2  C  0 1 Y N N N N N 5.537  4.216  21.087 1.454  2.484  0.002  C5  A1JDJ 4  
A1JDJ C6  C3  C  0 1 N N N N N N 5.889  3.062  22.001 1.496  2.586  -1.501 C6  A1JDJ 5  
A1JDJ C7  C4  C  0 1 N N N N N N 4.880  1.940  21.986 1.948  1.248  -2.090 C7  A1JDJ 6  
A1JDJ C8  C5  C  0 1 Y N N N N N 4.713  5.285  21.516 0.306  2.048  0.634  C8  A1JDJ 7  
A1JDJ C10 C6  C  0 1 N N N N N N 6.705  7.580  22.807 0.624  -1.747 -0.489 C10 A1JDJ 8  
A1JDJ C13 C7  C  0 1 Y N N N N N 7.575  10.914 20.129 3.721  -5.398 0.332  C13 A1JDJ 9  
A1JDJ C15 C8  C  0 1 Y N N N N N 6.942  13.011 20.467 5.847  -5.917 0.362  C15 A1JDJ 10 
A1JDJ C17 C9  C  0 1 N N N N N N 5.713  8.483  24.948 -1.842 -2.005 -0.557 C17 A1JDJ 11 
A1JDJ C20 C10 C  0 1 Y N N N N N 11.429 7.332  27.147 -7.438 0.206  0.304  C20 A1JDJ 12 
A1JDJ C21 C11 C  0 1 Y N N N N N 10.434 6.883  28.014 -7.817 -0.950 -0.258 C21 A1JDJ 13 
A1JDJ C22 C12 C  0 1 Y N N N N N 9.159  7.181  27.542 -6.789 -1.786 -0.620 C22 A1JDJ 14 
A1JDJ C24 C13 C  0 1 Y N N N N N 4.934  6.318  19.353 1.376  2.297  2.764  C24 A1JDJ 15 
A1JDJ C26 C14 C  0 1 N N N N N N 6.458  1.934  18.901 4.004  4.558  -0.163 C26 A1JDJ 16 
A1JDJ C1  C15 C  0 1 N N S N N N 7.698  1.110  18.589 5.353  4.673  -0.837 C1  A1JDJ 17 
A1JDJ C11 C16 C  0 1 N N N N N N 7.867  8.630  21.024 2.215  -3.490 -0.164 C11 A1JDJ 18 
A1JDJ C12 C17 C  0 1 N N N N N N 7.501  9.461  19.823 2.391  -4.768 0.660  C12 A1JDJ 19 
A1JDJ C14 C18 C  0 1 N N N N N N 5.075  11.407 19.875 5.092  -4.214 2.074  C14 A1JDJ 20 
A1JDJ C16 C19 C  0 1 Y N N N N N 8.278  12.894 20.628 5.233  -6.614 -0.612 C16 A1JDJ 21 
A1JDJ C18 C20 C  0 1 N N N N N N 8.097  8.488  25.519 -4.277 -1.944 -0.610 C18 A1JDJ 22 
A1JDJ C19 C21 C  0 1 Y N N N N N 9.181  7.913  26.354 -5.552 -1.278 -0.337 C19 A1JDJ 23 
A1JDJ C2  C22 C  0 1 N N N N N N 8.809  2.138  18.513 6.038  3.316  -0.548 C2  A1JDJ 24 
A1JDJ C23 C23 C  0 1 Y N N N N N 4.424  6.324  20.639 0.266  1.954  2.013  C23 A1JDJ 25 
A1JDJ C25 C24 C  0 1 Y N N N N N 5.733  5.273  18.920 2.529  2.729  2.138  C25 A1JDJ 26 
A1JDJ C3  C25 C  0 1 N N N N N N 8.329  3.261  19.407 4.822  2.391  -0.326 C3  A1JDJ 27 
A1JDJ C9  C26 C  0 1 N N S N N N 5.472  7.630  23.698 -0.689 -1.060 -0.213 C9  A1JDJ 28 
A1JDJ N2  N3  N  0 1 N N N N N N 5.079  6.259  24.046 -0.789 0.150  -1.033 N2  A1JDJ 29 
A1JDJ N4  N4  N  0 1 Y N N N N N 8.679  11.588 20.421 3.934  -6.277 -0.608 N4  A1JDJ 30 
A1JDJ N5  N5  N  0 1 N N N N N N 6.862  8.021  25.721 -3.118 -1.339 -0.284 N5  A1JDJ 31 
A1JDJ O1  O1  O  0 1 N N N N N N 7.560  0.423  17.359 6.106  5.747  -0.271 O1  A1JDJ 32 
A1JDJ O2  O2  O  0 1 N N N N N N 3.915  4.133  23.749 -2.162 1.380  0.609  O2  A1JDJ 33 
A1JDJ O3  O3  O  0 1 N N N N N N 2.850  6.246  23.057 -1.196 2.561  -1.371 O3  A1JDJ 34 
A1JDJ O4  O4  O  0 1 N N N N N N 6.739  8.590  21.941 0.934  -2.884 0.153  O4  A1JDJ 35 
A1JDJ O5  O5  O  0 1 N N N N N N 7.532  6.713  22.886 1.396  -1.274 -1.289 O5  A1JDJ 36 
A1JDJ O6  O6  O  0 1 N N N N N N 8.354  9.380  24.705 -4.264 -3.043 -1.132 O6  A1JDJ 37 
A1JDJ O7  O7  O  0 1 N N N N N N 5.300  1.569  18.802 3.272  5.492  0.089  O7  A1JDJ 38 
A1JDJ S1  S1  S  0 1 N N N N N N 4.020  5.428  23.144 -1.110 1.610  -0.319 S1  A1JDJ 39 
A1JDJ S2  S2  S  0 1 Y N N N N N 10.800 8.213  25.817 -5.738 0.307  0.402  S2  A1JDJ 40 
A1JDJ CL1 CL1 CL 0 0 N N N N N N 13.126 7.101  27.306 -8.531 1.439  0.851  CL1 A1JDJ 41 
A1JDJ H1  H1  H  0 1 N N N N N N 6.862  2.657  21.688 0.503  2.831  -1.876 H1  A1JDJ 42 
A1JDJ H2  H2  H  0 1 N N N N N N 5.965  3.445  23.029 2.198  3.367  -1.793 H2  A1JDJ 43 
A1JDJ H3  H3  H  0 1 N N N N N N 5.206  1.144  22.672 2.156  1.370  -3.153 H3  A1JDJ 44 
A1JDJ H4  H4  H  0 1 N N N N N N 3.901  2.323  22.308 2.850  0.912  -1.579 H4  A1JDJ 45 
A1JDJ H5  H5  H  0 1 N N N N N N 4.798  1.535  20.967 1.159  0.508  -1.957 H5  A1JDJ 46 
A1JDJ H6  H6  H  0 1 N N N N N N 6.355  13.912 20.570 6.894  -5.958 0.622  H6  A1JDJ 47 
A1JDJ H7  H7  H  0 1 N N N N N N 5.891  9.523  24.638 -1.790 -2.272 -1.612 H7  A1JDJ 48 
A1JDJ H8  H8  H  0 1 N N N N N N 4.817  8.438  25.585 -1.765 -2.907 0.051  H8  A1JDJ 49 
A1JDJ H9  H9  H  0 1 N N N N N N 10.629 6.365  28.942 -8.855 -1.206 -0.414 H9  A1JDJ 50 
A1JDJ H10 H10 H  0 1 N N N N N N 8.250  6.878  28.041 -6.943 -2.750 -1.082 H10 A1JDJ 51 
A1JDJ H11 H11 H  0 1 N N N N N N 4.708  7.134  18.682 1.342  2.224  3.841  H11 A1JDJ 52 
A1JDJ H12 H12 H  0 1 N N N N N N 7.895  0.411  19.415 5.232  4.817  -1.911 H12 A1JDJ 53 
A1JDJ H13 H13 H  0 1 N N N N N N 8.116  7.608  20.702 3.017  -2.792 0.074  H13 A1JDJ 54 
A1JDJ H14 H14 H  0 1 N N N N N N 8.736  9.077  21.529 2.249  -3.735 -1.225 H14 A1JDJ 55 
A1JDJ H15 H15 H  0 1 N N N N N N 6.475  9.212  19.514 1.589  -5.467 0.422  H15 A1JDJ 56 
A1JDJ H16 H16 H  0 1 N N N N N N 8.197  9.232  19.003 2.357  -4.524 1.722  H16 A1JDJ 57 
A1JDJ H17 H17 H  0 1 N N N N N N 4.454  12.310 19.973 5.334  -3.226 1.682  H17 A1JDJ 58 
A1JDJ H18 H18 H  0 1 N N N N N N 4.984  11.008 18.854 4.181  -4.155 2.670  H18 A1JDJ 59 
A1JDJ H19 H19 H  0 1 N N N N N N 4.736  10.649 20.597 5.912  -4.568 2.699  H19 A1JDJ 60 
A1JDJ H20 H20 H  0 1 N N N N N N 8.941  13.708 20.883 5.703  -7.320 -1.280 H20 A1JDJ 61 
A1JDJ H21 H21 H  0 1 N N N N N N 9.756  1.719  18.885 6.628  2.987  -1.403 H21 A1JDJ 62 
A1JDJ H22 H22 H  0 1 N N N N N N 8.945  2.491  17.480 6.653  3.374  0.350  H22 A1JDJ 63 
A1JDJ H23 H23 H  0 1 N N N N N N 3.797  7.141  20.964 -0.634 1.617  2.504  H23 A1JDJ 64 
A1JDJ H24 H24 H  0 1 N N N N N N 6.123  5.273  17.913 3.395  2.997  2.725  H24 A1JDJ 65 
A1JDJ H25 H25 H  0 1 N N N N N N 8.673  3.115  20.441 5.049  1.655  0.445  H25 A1JDJ 66 
A1JDJ H26 H26 H  0 1 N N N N N N 8.681  4.235  19.038 4.548  1.892  -1.256 H26 A1JDJ 67 
A1JDJ H27 H27 H  0 1 N N N N N N 4.657  8.095  23.124 -0.743 -0.790 0.842  H27 A1JDJ 68 
A1JDJ H28 H28 H  0 1 N N N N N N 4.693  6.301  24.967 -0.667 0.097  -1.993 H28 A1JDJ 69 
A1JDJ H29 H29 H  0 1 N N N N N N 6.719  7.329  26.428 -3.128 -0.463 0.132  H29 A1JDJ 70 
A1JDJ H30 H30 H  0 1 N N N N N N 6.644  0.406  17.106 5.692  6.615  -0.374 H30 A1JDJ 71 
# 
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 
A1JDJ O1  C1  SING N N 1  
A1JDJ C2  C1  SING N N 2  
A1JDJ C2  C3  SING N N 3  
A1JDJ C1  C26 SING N N 4  
A1JDJ O7  C26 DOUB N N 5  
A1JDJ C26 N1  SING N N 6  
A1JDJ C25 C24 DOUB Y N 7  
A1JDJ C25 C4  SING Y N 8  
A1JDJ N1  C3  SING N N 9  
A1JDJ N1  C4  SING N N 10 
A1JDJ C24 C23 SING Y N 11 
A1JDJ C4  C5  DOUB Y N 12 
A1JDJ C12 C13 SING N N 13 
A1JDJ C12 C11 SING N N 14 
A1JDJ C14 N3  SING N N 15 
A1JDJ C13 N3  SING Y N 16 
A1JDJ C13 N4  DOUB Y N 17 
A1JDJ N3  C15 SING Y N 18 
A1JDJ N4  C16 SING Y N 19 
A1JDJ C15 C16 DOUB Y N 20 
A1JDJ C23 C8  DOUB Y N 21 
A1JDJ C11 O4  SING N N 22 
A1JDJ C5  C8  SING Y N 23 
A1JDJ C5  C6  SING N N 24 
A1JDJ C8  S1  SING N N 25 
A1JDJ O4  C10 SING N N 26 
A1JDJ C7  C6  SING N N 27 
A1JDJ C10 O5  DOUB N N 28 
A1JDJ C10 C9  SING N N 29 
A1JDJ O3  S1  DOUB N N 30 
A1JDJ S1  O2  DOUB N N 31 
A1JDJ S1  N2  SING N N 32 
A1JDJ C9  N2  SING N N 33 
A1JDJ C9  C17 SING N N 34 
A1JDJ O6  C18 DOUB N N 35 
A1JDJ C17 N5  SING N N 36 
A1JDJ C18 N5  SING N N 37 
A1JDJ C18 C19 SING N N 38 
A1JDJ S2  C19 SING Y N 39 
A1JDJ S2  C20 SING Y N 40 
A1JDJ C19 C22 DOUB Y N 41 
A1JDJ C20 CL1 SING N N 42 
A1JDJ C20 C21 DOUB Y N 43 
A1JDJ C22 C21 SING Y N 44 
A1JDJ C6  H1  SING N N 45 
A1JDJ C6  H2  SING N N 46 
A1JDJ C7  H3  SING N N 47 
A1JDJ C7  H4  SING N N 48 
A1JDJ C7  H5  SING N N 49 
A1JDJ C15 H6  SING N N 50 
A1JDJ C17 H7  SING N N 51 
A1JDJ C17 H8  SING N N 52 
A1JDJ C21 H9  SING N N 53 
A1JDJ C22 H10 SING N N 54 
A1JDJ C24 H11 SING N N 55 
A1JDJ C1  H12 SING N N 56 
A1JDJ C11 H13 SING N N 57 
A1JDJ C11 H14 SING N N 58 
A1JDJ C12 H15 SING N N 59 
A1JDJ C12 H16 SING N N 60 
A1JDJ C14 H17 SING N N 61 
A1JDJ C14 H18 SING N N 62 
A1JDJ C14 H19 SING N N 63 
A1JDJ C16 H20 SING N N 64 
A1JDJ C2  H21 SING N N 65 
A1JDJ C2  H22 SING N N 66 
A1JDJ C23 H23 SING N N 67 
A1JDJ C25 H24 SING N N 68 
A1JDJ C3  H25 SING N N 69 
A1JDJ C3  H26 SING N N 70 
A1JDJ C9  H27 SING N N 71 
A1JDJ N2  H28 SING N N 72 
A1JDJ N5  H29 SING N N 73 
A1JDJ O1  H30 SING N N 74 
# 
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 
A1JDJ InChI            InChI                1.06  "InChI=1S/C26H30ClN5O7S2/c1-3-16-18(32-12-9-19(33)25(32)35)5-4-6-21(16)41(37,38)30-17(15-29-24(34)20-7-8-22(27)40-20)26(36)39-14-10-23-28-11-13-31(23)2/h4-8,11,13,17,19,30,33H,3,9-10,12,14-15H2,1-2H3,(H,29,34)/t17-,19-/m0/s1" 
A1JDJ InChIKey         InChI                1.06  UHRIYOJEACOYON-HKUYNNGSSA-N                                                                                                                                                                                                       
A1JDJ SMILES_CANONICAL CACTVS               3.385 "CCc1c(cccc1[S](=O)(=O)N[C@@H](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[C@H](O)C4=O"                                                                                                                                              
A1JDJ SMILES           CACTVS               3.385 "CCc1c(cccc1[S](=O)(=O)N[CH](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[CH](O)C4=O"                                                                                                                                                 
A1JDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c2ccc(s2)Cl)C(=O)OCCc3nccn3C)N4CC[C@@H](C4=O)O"                                                                                                                                               
A1JDJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(cccc1S(=O)(=O)NC(CNC(=O)c2ccc(s2)Cl)C(=O)OCCc3nccn3C)N4CCC(C4=O)O"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JDJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JDJ "Create component" 2025-05-16 PDBE 
A1JDJ "Initial release"  2025-06-18 RCSB 
# 
