data_A1AGY
# 
_chem_comp.id                                    A1AGY 
_chem_comp.name                                  "(1R,2S)-2-{[N-({[(2R)-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                    2024-09-27 
_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                        588.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGY 
_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        9ATT 
_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 
A1AGY C10 C1  C 0 1 N N S N N N 2.176  -11.648 -2.398 0.949   -0.019 0.308  C10 A1AGY 1  
A1AGY C02 C2  C 0 1 N N N N N N 3.138  -4.674  0.907  -5.697  0.997  -1.965 C02 A1AGY 2  
A1AGY C03 C3  C 0 1 N N N N N N 4.604  -4.772  1.223  -5.379  2.432  -2.325 C03 A1AGY 3  
A1AGY C04 C4  C 0 1 N N N N N N 5.127  -5.768  0.188  -4.421  2.900  -1.204 C04 A1AGY 4  
A1AGY C05 C5  C 0 1 N N R N N N 3.895  -6.632  -0.075 -4.806  1.954  -0.045 C05 A1AGY 5  
A1AGY C06 C6  C 0 1 N N N N N N 3.996  -7.455  -1.349 -3.570  1.585  0.779  C06 A1AGY 6  
A1AGY C08 C7  C 0 1 N N N N N N 2.910  -9.578  -1.347 -1.361  0.738  0.465  C08 A1AGY 7  
A1AGY C11 C8  C 0 1 N N N N N N 1.189  -12.085 -3.480 0.946   -1.461 0.820  C11 A1AGY 8  
A1AGY C12 C9  C 0 1 N N N N N N -0.275 -11.762 -3.185 2.181   -1.694 1.693  C12 A1AGY 9  
A1AGY C13 C10 C 0 1 N N N N N N -0.745 -12.477 -1.929 2.079   -0.842 2.959  C13 A1AGY 10 
A1AGY C14 C11 C 0 1 N N N N N N -1.159 -12.130 -4.367 2.261   -3.173 2.078  C14 A1AGY 11 
A1AGY C15 C12 C 0 1 N N N N N N 3.598  -12.097 -2.742 2.037   0.146  -0.722 C15 A1AGY 12 
A1AGY C17 C13 C 0 1 N N S N N N 5.386  -13.749 -2.350 4.374   0.495  -1.318 C17 A1AGY 13 
A1AGY C18 C14 C 0 1 N N N N N N 6.192  -13.632 -1.055 5.584   1.107  -0.609 C18 A1AGY 14 
A1AGY C19 C15 C 0 1 N N S N N N 6.495  -12.180 -0.684 5.195   2.464  -0.017 C19 A1AGY 15 
A1AGY C20 C16 C 0 1 N N N N N N 7.295  -12.022 0.597  4.182   2.287  1.093  C20 A1AGY 16 
A1AGY C22 C17 C 0 1 N N N N N N 8.048  -10.365 -0.853 6.220   2.658  2.143  C22 A1AGY 17 
A1AGY C23 C18 C 0 1 N N N N N N 7.316  -11.395 -1.700 6.410   3.118  0.680  C23 A1AGY 18 
A1AGY C25 C19 C 0 1 N N R N N N 5.341  -15.190 -2.823 4.794   -0.800 -2.015 C25 A1AGY 19 
A1AGY C30 C20 C 0 1 N N N N N N 1.662  -5.614  -0.842 -5.535  -0.535 -0.015 C30 A1AGY 20 
A1AGY C31 C21 C 0 1 N N N N N N 1.399  -4.293  -1.553 -6.916  -0.592 0.642  C31 A1AGY 21 
A1AGY C32 C22 C 0 1 N N N N N N 0.069  -4.316  -2.287 -7.045  -1.888 1.445  C32 A1AGY 22 
A1AGY C33 C23 C 0 1 N N N N N N -0.195 -2.995  -3.008 -8.425  -1.946 2.102  C33 A1AGY 23 
A1AGY C34 C24 C 0 1 N N N N N N 0.931  -2.665  -3.968 -9.507  -1.906 1.021  C34 A1AGY 24 
A1AGY C35 C25 C 0 1 N N N N N N 2.261  -2.634  -3.240 -9.378  -0.609 0.218  C35 A1AGY 25 
A1AGY C36 C26 C 0 1 N N N N N N 2.524  -3.954  -2.518 -7.997  -0.552 -0.439 C36 A1AGY 26 
A1AGY N09 N1  N 0 1 N N N N N N 2.082  -10.214 -2.193 -0.348  0.286  -0.300 N09 A1AGY 27 
A1AGY N16 N2  N 0 1 N N N N N N 4.037  -13.215 -2.154 3.327   0.204  -0.335 N16 A1AGY 28 
A1AGY N21 N3  N 0 1 N N N N N N 8.209  -11.072 0.413  4.782   2.406  2.290  N21 A1AGY 29 
A1AGY N29 N4  N 0 1 N N N N N N 2.858  -5.596  -0.014 -5.366  0.757  -0.684 N29 A1AGY 30 
A1AGY O01 O1  O 0 1 N N N N N N 2.326  -3.900  1.409  -6.184  0.183  -2.720 O01 A1AGY 31 
A1AGY O07 O2  O 0 1 N N N N N N 2.795  -8.242  -1.502 -2.523  1.107  -0.106 O07 A1AGY 32 
A1AGY O24 O3  O 0 1 N N N N N N 7.106  -12.650 1.655  3.000   2.069  0.926  O24 A1AGY 33 
A1AGY O26 O4  O 0 1 N N N N N N 4.744  -15.278 -4.106 3.695   -1.311 -2.773 O26 A1AGY 34 
A1AGY O27 O5  O 0 1 N N N N N N 4.296  -11.429 -3.499 1.753   0.227  -1.898 O27 A1AGY 35 
A1AGY O28 O6  O 0 1 N N N N N N 3.622  -10.118 -0.530 -1.226  0.814  1.670  O28 A1AGY 36 
A1AGY H1  H1  H 0 1 N N N N N N 1.887  -12.153 -1.464 1.130   0.662  1.140  H1  A1AGY 37 
A1AGY H2  H2  H 0 1 N N N N N N 4.762  -5.148  2.245  -4.884  2.481  -3.295 H2  A1AGY 38 
A1AGY H3  H3  H 0 1 N N N N N N 5.096  -3.795  1.112  -6.287  3.034  -2.329 H3  A1AGY 39 
A1AGY H4  H4  H 0 1 N N N N N N 5.956  -6.367  0.593  -3.381  2.758  -1.495 H4  A1AGY 40 
A1AGY H5  H5  H 0 1 N N N N N N 5.458  -5.256  -0.727 -4.611  3.940  -0.939 H5  A1AGY 41 
A1AGY H6  H6  H 0 1 N N N N N N 3.767  -7.320  0.774  -5.555  2.429  0.589  H6  A1AGY 42 
A1AGY H7  H7  H 0 1 N N N N N N 4.868  -8.123  -1.288 -3.217  2.464  1.318  H7  A1AGY 43 
A1AGY H8  H8  H 0 1 N N N N N N 4.108  -6.783  -2.213 -3.830  0.802  1.491  H8  A1AGY 44 
A1AGY H9  H9  H 0 1 N N N N N N 1.280  -13.174 -3.605 0.046   -1.635 1.410  H9  A1AGY 45 
A1AGY H10 H10 H 0 1 N N N N N N 1.467  -11.583 -4.419 0.964   -2.147 -0.026 H10 A1AGY 46 
A1AGY H11 H11 H 0 1 N N N N N N -0.359 -10.678 -3.016 3.076   -1.414 1.138  H11 A1AGY 47 
A1AGY H12 H12 H 0 1 N N N N N N -0.096 -12.201 -1.085 1.197   -1.138 3.526  H12 A1AGY 48 
A1AGY H13 H13 H 0 1 N N N N N N -1.781 -12.184 -1.706 2.970   -0.991 3.570  H13 A1AGY 49 
A1AGY H14 H14 H 0 1 N N N N N N -0.698 -13.565 -2.087 1.999   0.210  2.684  H14 A1AGY 50 
A1AGY H15 H15 H 0 1 N N N N N N -2.206 -11.889 -4.132 2.334   -3.780 1.176  H15 A1AGY 51 
A1AGY H16 H16 H 0 1 N N N N N N -0.842 -11.560 -5.253 3.141   -3.339 2.700  H16 A1AGY 52 
A1AGY H17 H17 H 0 1 N N N N N N -1.068 -13.207 -4.571 1.366   -3.453 2.633  H17 A1AGY 53 
A1AGY H18 H18 H 0 1 N N N N N N 5.895  -13.152 -3.121 3.992   1.199  -2.058 H18 A1AGY 54 
A1AGY H19 H19 H 0 1 N N N N N N 5.616  -14.092 -0.238 5.911   0.442  0.191  H19 A1AGY 55 
A1AGY H20 H20 H 0 1 N N N N N N 7.143  -14.170 -1.182 6.395   1.242  -1.324 H20 A1AGY 56 
A1AGY H21 H21 H 0 1 N N N N N N 5.535  -11.659 -0.551 4.800   3.118  -0.793 H21 A1AGY 57 
A1AGY H22 H22 H 0 1 N N N N N N 9.022  -10.106 -1.293 6.784   1.744  2.327  H22 A1AGY 58 
A1AGY H23 H23 H 0 1 N N N N N N 7.448  -9.452  -0.727 6.538   3.442  2.830  H23 A1AGY 59 
A1AGY H24 H24 H 0 1 N N N N N N 6.663  -10.904 -2.437 7.346   2.738  0.271  H24 A1AGY 60 
A1AGY H25 H25 H 0 1 N N N N N N 8.028  -12.052 -2.221 6.365   4.205  0.604  H25 A1AGY 61 
A1AGY H26 H26 H 0 1 N N N N N N 6.383  -15.531 -2.907 5.633   -0.599 -2.682 H26 A1AGY 62 
A1AGY S1  S1  S 0 1 N Y N N N N 4.747  -15.754 -2.134 5.290   -2.024 -0.771 S1  A1AGY 63 
A1AGY H28 H28 H 0 1 N N N N N N 0.798  -5.843  -0.201 -4.765  -0.653 0.747  H28 A1AGY 64 
A1AGY H29 H29 H 0 1 N N N N N N 1.775  -6.402  -1.601 -5.448  -1.337 -0.747 H29 A1AGY 65 
A1AGY H30 H30 H 0 1 N N N N N N 1.354  -3.501  -0.791 -7.036  0.262  1.309  H30 A1AGY 66 
A1AGY H31 H31 H 0 1 N N N N N N -0.737 -4.494  -1.560 -6.924  -2.742 0.778  H31 A1AGY 67 
A1AGY H32 H32 H 0 1 N N N N N N 0.083  -5.130  -3.026 -6.274  -1.917 2.215  H32 A1AGY 68 
A1AGY H33 H33 H 0 1 N N N N N N -0.280 -2.190  -2.263 -8.517  -2.869 2.674  H33 A1AGY 69 
A1AGY H34 H34 H 0 1 N N N N N N -1.136 -3.075  -3.572 -8.546  -1.092 2.769  H34 A1AGY 70 
A1AGY H35 H35 H 0 1 N N N N N N 0.743  -1.680  -4.420 -9.386  -2.759 0.354  H35 A1AGY 71 
A1AGY H36 H36 H 0 1 N N N N N N 0.969  -3.430  -4.758 -10.490 -1.946 1.489  H36 A1AGY 72 
A1AGY H37 H37 H 0 1 N N N N N N 3.065  -2.457  -3.969 -10.148 -0.581 -0.552 H37 A1AGY 73 
A1AGY H38 H38 H 0 1 N N N N N N 2.248  -1.818  -2.503 -9.498  0.244  0.885  H38 A1AGY 74 
A1AGY H39 H39 H 0 1 N N N N N N 2.611  -4.758  -3.263 -7.905  0.371  -1.011 H39 A1AGY 75 
A1AGY H40 H40 H 0 1 N N N N N N 3.466  -3.873  -1.955 -7.876  -1.406 -1.106 H40 A1AGY 76 
A1AGY H41 H41 H 0 1 N N N N N N 1.390  -9.691  -2.690 -0.478  0.162  -1.254 H41 A1AGY 77 
A1AGY H42 H42 H 0 1 N N N N N N 3.413  -13.711 -1.550 3.563   0.052  0.594  H42 A1AGY 78 
A1AGY H43 H43 H 0 1 N N N N N N 8.931  -10.865 1.073  4.323   2.334  3.141  H43 A1AGY 79 
A1AGY H44 H44 H 0 1 N N N N N N 4.725  -16.186 -4.385 2.912   -1.513 -2.243 H44 A1AGY 80 
A1AGY O1  O7  O 0 1 N Y N N N N ?      ?       ?      6.497   -1.626 -0.134 O1  A1AGY 81 
A1AGY O3  O8  O 0 1 N Y N N N N ?      ?       ?      4.166   -2.447 -0.012 O3  A1AGY 82 
A1AGY O2  O9  O 0 1 N Y N N N N ?      ?       ?      5.680   -3.252 -1.580 O2  A1AGY 83 
A1AGY H27 H27 H 0 1 N N N N N N ?      ?       ?      5.972   -4.001 -1.043 H27 A1AGY 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 
A1AGY C14 C12 SING N N 1  
A1AGY O26 C25 SING N N 2  
A1AGY C34 C35 SING N N 3  
A1AGY C34 C33 SING N N 4  
A1AGY O27 C15 DOUB N N 5  
A1AGY C11 C12 SING N N 6  
A1AGY C11 C10 SING N N 7  
A1AGY C35 C36 SING N N 8  
A1AGY C12 C13 SING N N 9  
A1AGY C33 C32 SING N N 10 
A1AGY C25 C17 SING N N 11 
A1AGY C15 C10 SING N N 12 
A1AGY C15 N16 SING N N 13 
A1AGY C36 C31 SING N N 14 
A1AGY C10 N09 SING N N 15 
A1AGY C17 N16 SING N N 16 
A1AGY C17 C18 SING N N 17 
A1AGY C32 C31 SING N N 18 
A1AGY N09 C08 SING N N 19 
A1AGY C23 C22 SING N N 20 
A1AGY C23 C19 SING N N 21 
A1AGY C31 C30 SING N N 22 
A1AGY O07 C06 SING N N 23 
A1AGY O07 C08 SING N N 24 
A1AGY C06 C05 SING N N 25 
A1AGY C08 O28 DOUB N N 26 
A1AGY C18 C19 SING N N 27 
A1AGY C22 N21 SING N N 28 
A1AGY C30 N29 SING N N 29 
A1AGY C19 C20 SING N N 30 
A1AGY C05 N29 SING N N 31 
A1AGY C05 C04 SING N N 32 
A1AGY N29 C02 SING N N 33 
A1AGY C04 C03 SING N N 34 
A1AGY N21 C20 SING N N 35 
A1AGY C20 O24 DOUB N N 36 
A1AGY C02 C03 SING N N 37 
A1AGY C02 O01 DOUB N N 38 
A1AGY C10 H1  SING N N 39 
A1AGY C03 H2  SING N N 40 
A1AGY C03 H3  SING N N 41 
A1AGY C04 H4  SING N N 42 
A1AGY C04 H5  SING N N 43 
A1AGY C05 H6  SING N N 44 
A1AGY C06 H7  SING N N 45 
A1AGY C06 H8  SING N N 46 
A1AGY C11 H9  SING N N 47 
A1AGY C11 H10 SING N N 48 
A1AGY C12 H11 SING N N 49 
A1AGY C13 H12 SING N N 50 
A1AGY C13 H13 SING N N 51 
A1AGY C13 H14 SING N N 52 
A1AGY C14 H15 SING N N 53 
A1AGY C14 H16 SING N N 54 
A1AGY C14 H17 SING N N 55 
A1AGY C17 H18 SING N N 56 
A1AGY C18 H19 SING N N 57 
A1AGY C18 H20 SING N N 58 
A1AGY C19 H21 SING N N 59 
A1AGY C22 H22 SING N N 60 
A1AGY C22 H23 SING N N 61 
A1AGY C23 H24 SING N N 62 
A1AGY C23 H25 SING N N 63 
A1AGY C25 H26 SING N N 64 
A1AGY C25 S1  SING N N 65 
A1AGY C30 H28 SING N N 66 
A1AGY C30 H29 SING N N 67 
A1AGY C31 H30 SING N N 68 
A1AGY C32 H31 SING N N 69 
A1AGY C32 H32 SING N N 70 
A1AGY C33 H33 SING N N 71 
A1AGY C33 H34 SING N N 72 
A1AGY C34 H35 SING N N 73 
A1AGY C34 H36 SING N N 74 
A1AGY C35 H37 SING N N 75 
A1AGY C35 H38 SING N N 76 
A1AGY C36 H39 SING N N 77 
A1AGY C36 H40 SING N N 78 
A1AGY N09 H41 SING N N 79 
A1AGY N16 H42 SING N N 80 
A1AGY N21 H43 SING N N 81 
A1AGY O26 H44 SING N N 82 
A1AGY S1  O1  DOUB N N 83 
A1AGY S1  O3  DOUB N N 84 
A1AGY S1  O2  SING N N 85 
A1AGY O2  H27 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 
A1AGY SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCCCC1)C(O)S(=O)(=O)O"                                                                                                                                                                      
A1AGY 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" 
A1AGY InChIKey         InChI                1.06  UDXIYOCRUKPXES-QQQKFWQGSA-N                                                                                                                                                                                                                   
A1AGY 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"                                                                                                                                              
A1AGY 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"                                                                                                                                                     
A1AGY 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"                                                                                                                                                   
A1AGY 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 
A1AGY "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                  
A1AGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[(2~{R})-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 
A1AGY "Create component" 2024-02-29 RCSB 
A1AGY "Initial release"  2024-07-10 RCSB 
A1AGY "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGY 
_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               C25 
_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      ? 
# 
