data_A1AGW
# 
_chem_comp.id                                    A1AGW 
_chem_comp.name                                  "(1R,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-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 H44 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                    2024-07-05 
_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                        588.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGW 
_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        9AT0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AGW C14 C1  C 0 1 N N N N N N -23.722 -8.164 4.609  -3.557 2.299  2.976  C14 A1AGW 1  
A1AGW C11 C2  C 0 1 N N N N N N -21.467 -7.141 3.959  -1.631 1.601  1.546  C11 A1AGW 2  
A1AGW C10 C3  C 0 1 N N S N N N -20.697 -5.847 3.531  -1.080 0.483  0.659  C10 A1AGW 3  
A1AGW C12 C4  C 0 1 N N N N N N -22.996 -6.985 3.976  -2.930 1.135  2.206  C12 A1AGW 4  
A1AGW C13 C5  C 0 1 N N N N N N -23.433 -5.747 4.750  -2.627 -0.012 3.173  C13 A1AGW 5  
A1AGW C15 C6  C 0 1 N N N N N N -19.161 -6.141 3.618  -1.976 0.304  -0.539 C15 A1AGW 6  
A1AGW C17 C7  C 0 1 N N S N N N -17.017 -5.899 4.879  -4.011 -0.550 -1.571 C17 A1AGW 7  
A1AGW C18 C8  C 0 1 N N N N N N -16.202 -4.516 4.874  -4.993 -1.676 -1.240 C18 A1AGW 8  
A1AGW C19 C9  C 0 1 N N S N N N -16.511 -3.700 3.605  -4.215 -2.961 -0.949 C19 A1AGW 9  
A1AGW C20 C10 C 0 1 N N N N N N -15.954 -2.279 3.679  -3.401 -2.812 0.318  C20 A1AGW 10 
A1AGW C22 C11 C 0 1 N N N N N N -14.763 -3.273 1.913  -5.266 -4.068 0.901  C22 A1AGW 11 
A1AGW C23 C12 C 0 1 N N N N N N -15.943 -4.206 2.272  -5.187 -4.123 -0.641 C23 A1AGW 12 
A1AGW C25 C13 C 0 1 N N R N N N -16.771 -6.629 6.253  -4.791 0.701  -1.984 C25 A1AGW 13 
A1AGW C30 C14 C 0 1 N N N N N N -22.779 -1.849 -2.581 5.787  -0.815 -0.628 C30 A1AGW 14 
A1AGW C31 C15 C 0 1 N N N N N N -21.325 -1.319 -2.814 7.316  -0.753 -0.659 C31 A1AGW 15 
A1AGW C32 C16 C 0 1 N N N N N N -20.920 -0.263 -1.771 7.875  -2.134 -1.010 C32 A1AGW 16 
A1AGW C33 C17 C 0 1 N N N N N N -19.499 0.264  -2.002 9.403  -2.072 -1.041 C33 A1AGW 17 
A1AGW C34 C18 C 0 1 N N N N N N -19.311 0.837  -3.402 9.925  -1.645 0.332  C34 A1AGW 18 
A1AGW C35 C19 C 0 1 N N N N N N -19.816 -0.121 -4.484 9.366  -0.265 0.684  C35 A1AGW 19 
A1AGW C36 C20 C 0 1 N N N N N N -21.221 -0.682 -4.202 7.837  -0.327 0.715  C36 A1AGW 20 
A1AGW N21 N1  N 0 1 N N N N N N -15.003 -2.100 2.716  -4.010 -3.445 1.335  N21 A1AGW 21 
A1AGW C02 C21 C 0 1 N N N N N N -24.429 -0.625 -1.126 4.940  1.392  -1.393 C02 A1AGW 22 
A1AGW C03 C22 C 0 1 N N N N N N -24.933 -0.591 0.284  4.420  2.686  -0.807 C03 A1AGW 23 
A1AGW C04 C23 C 0 1 N N N N N N -24.449 -1.954 0.845  4.852  2.630  0.678  C04 A1AGW 24 
A1AGW C05 C24 C 0 1 N N S N N N -23.143 -2.266 0.055  4.977  1.108  0.912  C05 A1AGW 25 
A1AGW C06 C25 C 0 1 N N N N N N -22.710 -3.755 0.051  3.669  0.550  1.477  C06 A1AGW 26 
A1AGW C08 C26 C 0 1 N N N N N N -20.894 -4.211 1.678  1.337  0.516  0.970  C08 A1AGW 27 
A1AGW N09 N2  N 0 1 N N N N N N -21.132 -5.479 2.189  0.270  0.836  0.211  N09 A1AGW 28 
A1AGW N16 N3  N 0 1 N N N N N N -18.420 -5.692 4.719  -3.196 -0.250 -0.392 N16 A1AGW 29 
A1AGW N29 N4  N 0 1 N N N N N N -23.429 -1.601 -1.274 5.249  0.530  -0.409 N29 A1AGW 30 
A1AGW O01 O1  O 0 1 N N N N N N -24.871 0.086  -2.026 5.057  1.164  -2.579 O01 A1AGW 31 
A1AGW O07 O2  O 0 1 N N N N N N -21.281 -3.911 0.391  2.566  0.931  0.612  O07 A1AGW 32 
A1AGW O24 O3  O 0 1 N N N N N N -16.297 -1.407 4.469  -2.352 -2.209 0.403  O24 A1AGW 33 
A1AGW O26 O4  O 0 1 N N N N N N -17.409 -7.855 6.090  -3.876 1.715  -2.404 O26 A1AGW 34 
A1AGW O27 O5  O 0 1 N N N N N N -18.591 -6.741 2.706  -1.599 0.658  -1.637 O27 A1AGW 35 
A1AGW O28 O6  O 0 1 N N N N N N -20.346 -3.351 2.366  1.189  -0.146 1.978  O28 A1AGW 36 
A1AGW H1  H1  H 0 1 N N N N N N -24.807 -7.983 4.586  -3.773 3.115  2.287  H1  A1AGW 37 
A1AGW H2  H2  H 0 1 N N N N N N -23.492 -9.081 4.047  -4.483 1.966  3.447  H2  A1AGW 38 
A1AGW H3  H3  H 0 1 N N N N N N -23.392 -8.281 5.652  -2.863 2.643  3.743  H3  A1AGW 39 
A1AGW H4  H4  H 0 1 N N N N N N -21.210 -7.945 3.254  -0.900 1.849  2.315  H4  A1AGW 40 
A1AGW H5  H5  H 0 1 N N N N N N -21.137 -7.421 4.970  -1.830 2.483  0.937  H5  A1AGW 41 
A1AGW H6  H6  H 0 1 N N N N N N -20.941 -5.042 4.240  -1.043 -0.446 1.227  H6  A1AGW 42 
A1AGW H7  H7  H 0 1 N N N N N N -23.342 -6.883 2.937  -3.624 0.790  1.440  H7  A1AGW 43 
A1AGW H8  H8  H 0 1 N N N N N N -24.531 -5.674 4.737  -3.551 -0.340 3.649  H8  A1AGW 44 
A1AGW H9  H9  H 0 1 N N N N N N -23.083 -5.823 5.790  -2.187 -0.844 2.623  H9  A1AGW 45 
A1AGW H10 H10 H 0 1 N N N N N N -23.001 -4.850 4.282  -1.927 0.331  3.935  H10 A1AGW 46 
A1AGW H11 H11 H 0 1 N N N N N N -16.625 -6.533 4.070  -3.364 -0.861 -2.391 H11 A1AGW 47 
A1AGW H12 H12 H 0 1 N N N N N N -15.124 -4.733 4.909  -5.580 -1.400 -0.364 H12 A1AGW 48 
A1AGW H13 H13 H 0 1 N N N N N N -16.486 -3.927 5.759  -5.659 -1.838 -2.087 H13 A1AGW 49 
A1AGW H14 H14 H 0 1 N N N N N N -17.604 -3.633 3.504  -3.569 -3.213 -1.790 H14 A1AGW 50 
A1AGW H15 H15 H 0 1 N N N N N N -13.801 -3.738 2.174  -6.115 -3.460 1.213  H15 A1AGW 51 
A1AGW H16 H16 H 0 1 N N N N N N -14.771 -3.024 0.842  -5.350 -5.074 1.311  H16 A1AGW 52 
A1AGW H17 H17 H 0 1 N N N N N N -16.714 -4.161 1.489  -6.164 -3.944 -1.088 H17 A1AGW 53 
A1AGW H18 H18 H 0 1 N N N N N N -15.589 -5.242 2.379  -4.774 -5.075 -0.976 H18 A1AGW 54 
A1AGW S1  S1  S 0 1 N Y N N N N -17.191 -6.077 7.068  -5.755 1.305  -0.571 S1  A1AGW 55 
A1AGW H20 H20 H 0 1 N N N N N N -15.687 -6.802 6.325  -5.464 0.455  -2.805 H20 A1AGW 56 
A1AGW H21 H21 H 0 1 N N N N N N -23.417 -1.391 -3.351 5.420  -1.204 -1.577 H21 A1AGW 57 
A1AGW H22 H22 H 0 1 N N N N N N -22.753 -2.939 -2.727 5.467  -1.471 0.182  H22 A1AGW 58 
A1AGW H23 H23 H 0 1 N N N N N N -20.627 -2.167 -2.754 7.635  -0.030 -1.409 H23 A1AGW 59 
A1AGW H24 H24 H 0 1 N N N N N N -21.624 0.580  -1.829 7.556  -2.857 -0.260 H24 A1AGW 60 
A1AGW H25 H25 H 0 1 N N N N N N -20.971 -0.716 -0.770 7.504  -2.438 -1.989 H25 A1AGW 61 
A1AGW H26 H26 H 0 1 N N N N N N -18.788 -0.564 -1.861 9.802  -3.055 -1.292 H26 A1AGW 62 
A1AGW H27 H27 H 0 1 N N N N N N -19.292 1.055  -1.266 9.723  -1.349 -1.792 H27 A1AGW 63 
A1AGW H28 H28 H 0 1 N N N N N N -18.240 1.027  -3.567 9.605  -2.369 1.083  H28 A1AGW 64 
A1AGW H29 H29 H 0 1 N N N N N N -19.868 1.783  -3.477 11.014 -1.601 0.310  H29 A1AGW 65 
A1AGW H30 H30 H 0 1 N N N N N N -19.113 -0.964 -4.558 9.737  0.039  1.663  H30 A1AGW 66 
A1AGW H31 H31 H 0 1 N N N N N N -19.843 0.419  -5.442 9.685  0.458  -0.067 H31 A1AGW 67 
A1AGW H32 H32 H 0 1 N N N N N N -21.950 0.139  -4.270 7.439  0.656  0.965  H32 A1AGW 68 
A1AGW H33 H33 H 0 1 N N N N N N -21.456 -1.444 -4.959 7.518  -1.050 1.465  H33 A1AGW 69 
A1AGW H34 H34 H 0 1 N N N N N N -14.518 -1.236 2.580  -3.663 -3.485 2.240  H34 A1AGW 70 
A1AGW H35 H35 H 0 1 N N N N N N -24.494 0.248  0.843  4.878  3.541  -1.304 H35 A1AGW 71 
A1AGW H36 H36 H 0 1 N N N N N N -26.030 -0.516 0.313  3.335  2.732  -0.887 H36 A1AGW 72 
A1AGW H37 H37 H 0 1 N N N N N N -25.204 -2.735 0.671  5.810  3.127  0.824  H37 A1AGW 73 
A1AGW H38 H38 H 0 1 N N N N N N -24.242 -1.878 1.923  4.087  3.063  1.322  H38 A1AGW 74 
A1AGW H39 H39 H 0 1 N N N N N N -22.334 -1.698 0.539  5.801  0.898  1.593  H39 A1AGW 75 
A1AGW H40 H40 H 0 1 N N N N N N -23.314 -4.303 0.789  3.730  -0.537 1.530  H40 A1AGW 76 
A1AGW H41 H41 H 0 1 N N N N N N -22.886 -4.174 -0.951 3.503  0.954  2.476  H41 A1AGW 77 
A1AGW H42 H42 H 0 1 N N N N N N -21.611 -6.153 1.626  0.396  1.299  -0.632 H42 A1AGW 78 
A1AGW H43 H43 H 0 1 N N N N N N -18.905 -5.195 5.438  -3.533 -0.450 0.495  H43 A1AGW 79 
A1AGW H44 H44 H 0 1 N N N N N N -17.311 -8.371 6.882  -3.246 1.984  -1.722 H44 A1AGW 80 
A1AGW O2  O7  O 0 1 N Y N N N N ?       ?      ?      -6.477 2.536  -1.102 O2  A1AGW 81 
A1AGW O3  O8  O 0 1 N Y N N N N ?       ?      ?      -6.801 0.396  -0.256 O3  A1AGW 82 
A1AGW O1  O9  O 0 1 N Y N N N N ?       ?      ?      -4.895 1.812  0.440  O1  A1AGW 83 
A1AGW H19 H19 H 0 1 N N N N N N ?       ?      ?      -7.040 2.974  -0.450 H19 A1AGW 84 
# 
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 
A1AGW C35 C36 SING N N 1  
A1AGW C35 C34 SING N N 2  
A1AGW C36 C31 SING N N 3  
A1AGW C34 C33 SING N N 4  
A1AGW C31 C30 SING N N 5  
A1AGW C31 C32 SING N N 6  
A1AGW C30 N29 SING N N 7  
A1AGW O01 C02 DOUB N N 8  
A1AGW C33 C32 SING N N 9  
A1AGW N29 C02 SING N N 10 
A1AGW N29 C05 SING N N 11 
A1AGW C02 C03 SING N N 12 
A1AGW C06 C05 SING N N 13 
A1AGW C06 O07 SING N N 14 
A1AGW C05 C04 SING N N 15 
A1AGW C03 C04 SING N N 16 
A1AGW O07 C08 SING N N 17 
A1AGW C08 N09 SING N N 18 
A1AGW C08 O28 DOUB N N 19 
A1AGW C22 C23 SING N N 20 
A1AGW C22 N21 SING N N 21 
A1AGW N09 C10 SING N N 22 
A1AGW C23 C19 SING N N 23 
A1AGW O27 C15 DOUB N N 24 
A1AGW N21 C20 SING N N 25 
A1AGW C10 C15 SING N N 26 
A1AGW C10 C11 SING N N 27 
A1AGW C19 C20 SING N N 28 
A1AGW C19 C18 SING N N 29 
A1AGW C15 N16 SING N N 30 
A1AGW C20 O24 DOUB N N 31 
A1AGW C11 C12 SING N N 32 
A1AGW C12 C14 SING N N 33 
A1AGW C12 C13 SING N N 34 
A1AGW N16 C17 SING N N 35 
A1AGW C18 C17 SING N N 36 
A1AGW C17 C25 SING N N 37 
A1AGW O26 C25 SING N N 38 
A1AGW C14 H1  SING N N 39 
A1AGW C14 H2  SING N N 40 
A1AGW C14 H3  SING N N 41 
A1AGW C11 H4  SING N N 42 
A1AGW C11 H5  SING N N 43 
A1AGW C10 H6  SING N N 44 
A1AGW C12 H7  SING N N 45 
A1AGW C13 H8  SING N N 46 
A1AGW C13 H9  SING N N 47 
A1AGW C13 H10 SING N N 48 
A1AGW C17 H11 SING N N 49 
A1AGW C18 H12 SING N N 50 
A1AGW C18 H13 SING N N 51 
A1AGW C19 H14 SING N N 52 
A1AGW C22 H15 SING N N 53 
A1AGW C22 H16 SING N N 54 
A1AGW C23 H17 SING N N 55 
A1AGW C23 H18 SING N N 56 
A1AGW C25 S1  SING N N 57 
A1AGW C25 H20 SING N N 58 
A1AGW C30 H21 SING N N 59 
A1AGW C30 H22 SING N N 60 
A1AGW C31 H23 SING N N 61 
A1AGW C32 H24 SING N N 62 
A1AGW C32 H25 SING N N 63 
A1AGW C33 H26 SING N N 64 
A1AGW C33 H27 SING N N 65 
A1AGW C34 H28 SING N N 66 
A1AGW C34 H29 SING N N 67 
A1AGW C35 H30 SING N N 68 
A1AGW C35 H31 SING N N 69 
A1AGW C36 H32 SING N N 70 
A1AGW C36 H33 SING N N 71 
A1AGW N21 H34 SING N N 72 
A1AGW C03 H35 SING N N 73 
A1AGW C03 H36 SING N N 74 
A1AGW C04 H37 SING N N 75 
A1AGW C04 H38 SING N N 76 
A1AGW C05 H39 SING N N 77 
A1AGW C06 H40 SING N N 78 
A1AGW C06 H41 SING N N 79 
A1AGW N09 H42 SING N N 80 
A1AGW N16 H43 SING N N 81 
A1AGW O26 H44 SING N N 82 
A1AGW S1  O2  SING N N 83 
A1AGW S1  O3  DOUB N N 84 
A1AGW S1  O1  DOUB N N 85 
A1AGW O2  H19 SING N N 86 
# 
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 
A1AGW SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCCCC1)C(O)S(=O)(=O)O"                                                                                                                                                                      
A1AGW InChI            InChI                1.06  "InChI=1S/C26H44N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h16-21,25,34H,3-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19-,20-,21-,25+/m0/s1" 
A1AGW InChIKey         InChI                1.06  UDXIYOCRUKPXES-ROYUMMMZSA-N                                                                                                                                                                                                                   
A1AGW SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                             
A1AGW SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                     
A1AGW 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)N2CC3CCCCC3"                                                                                                                                                  
A1AGW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3"                                                                                                                                                                      
# 
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 
A1AGW "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                  
A1AGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-(cyclohexylmethyl)-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 
A1AGW "Create component" 2024-02-29 RCSB 
A1AGW "Initial release"  2024-07-10 RCSB 
# 
