data_A1AGX
# 
_chem_comp.id                                    A1AGX 
_chem_comp.name                                  "(1S,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                    2024-09-27 
_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                     A1AGX 
_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 
_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 
A1AGX C11 C1  C 0 1 N N N N N N -21.662 -7.112 3.922  1.698   -1.684 1.255  C11 A1AGX 1  
A1AGX C12 C2  C 0 1 N N N N N N -23.189 -7.006 4.016  0.834   -2.028 2.471  C12 A1AGX 2  
A1AGX C13 C3  C 0 1 N N N N N N -23.626 -5.759 4.776  1.334   -3.331 3.099  C13 A1AGX 3  
A1AGX C14 C4  C 0 1 N N N N N N -23.842 -8.187 4.718  0.927   -0.898 3.498  C14 A1AGX 4  
A1AGX C15 C5  C 0 1 N N N N N N -19.429 -6.005 3.621  2.040   -0.039 -0.569 C15 A1AGX 5  
A1AGX C17 C6  C 0 1 N N S N N N -17.265 -5.800 4.829  4.209   0.702  -1.396 C17 A1AGX 6  
A1AGX C18 C7  C 0 1 N N N N N N -16.461 -4.417 4.892  5.320   1.597  -0.845 C18 A1AGX 7  
A1AGX C10 C8  C 0 1 N N S N N N -20.958 -5.769 3.556  1.123   -0.451 0.554  C10 A1AGX 8  
A1AGX C23 C9  C 0 1 N N N N N N -15.945 -4.221 2.316  5.838   3.897  0.068  C23 A1AGX 9  
A1AGX C19 C10 C 0 1 N N S N N N -16.612 -3.637 3.575  4.720   2.925  -0.378 C19 A1AGX 10 
A1AGX N21 N1  N 0 1 N N N N N N -15.011 -2.096 2.735  4.570   3.127  1.953  N21 A1AGX 11 
A1AGX C22 C11 C 0 1 N N N N N N -14.783 -3.270 1.931  5.901   3.628  1.588  C22 A1AGX 12 
A1AGX C02 C12 C 0 1 N N N N N N -24.464 -0.587 -1.111 -4.816  -0.836 -1.827 C02 A1AGX 13 
A1AGX C03 C13 C 0 1 N N N N N N -24.950 -0.587 0.306  -4.308  -2.244 -1.611 C03 A1AGX 14 
A1AGX C04 C14 C 0 1 N N N N N N -24.445 -1.955 0.835  -4.785  -2.605 -0.185 C04 A1AGX 15 
A1AGX C05 C15 C 0 1 N N S N N N -23.149 -2.240 0.018  -4.924  -1.209 0.463  C05 A1AGX 16 
A1AGX C06 C16 C 0 1 N N N N N N -22.705 -3.722 -0.025 -3.637  -0.837 1.201  C06 A1AGX 17 
A1AGX C08 C17 C 0 1 N N N N N N -20.943 -4.188 1.653  -1.291  -0.672 0.797  C08 A1AGX 18 
A1AGX C20 C18 C 0 1 N N N N N N -16.000 -2.243 3.665  3.887   2.721  0.868  C20 A1AGX 19 
A1AGX C25 C19 C 0 1 N N S N N N -16.945 -6.614 6.127  4.827   -0.544 -2.034 C25 A1AGX 20 
A1AGX C30 C20 C 0 1 N N N N N N -22.821 -1.767 -2.613 -5.697  1.072  -0.500 C30 A1AGX 21 
A1AGX C31 C21 C 0 1 N N N N N N -21.352 -1.272 -2.832 -7.223  1.027  -0.594 C31 A1AGX 22 
A1AGX C32 C22 C 0 1 N N N N N N -20.937 -0.220 -1.787 -7.778  2.453  -0.562 C32 A1AGX 23 
A1AGX C33 C23 C 0 1 N N N N N N -19.505 0.281  -2.004 -9.305  2.408  -0.656 C33 A1AGX 24 
A1AGX C34 C24 C 0 1 N N N N N N -19.296 0.850  -3.402 -9.866  1.615  0.526  C34 A1AGX 25 
A1AGX C35 C25 C 0 1 N N N N N N -19.799 -0.107 -4.486 -9.311  0.190  0.493  C35 A1AGX 26 
A1AGX C36 C26 C 0 1 N N N N N N -21.216 -0.645 -4.221 -7.785  0.234  0.588  C36 A1AGX 27 
A1AGX N09 N2  N 0 1 N N N N N N -21.403 -5.370 2.220  -0.200  -0.770 0.012  N09 A1AGX 28 
A1AGX N16 N3  N 0 1 N N N N N N -18.685 -5.612 4.733  3.317   0.301  -0.305 N16 A1AGX 29 
A1AGX N29 N4  N 0 1 N N N N N N -23.458 -1.551 -1.292 -5.159  -0.282 -0.651 N29 A1AGX 30 
A1AGX O01 O1  O 0 1 N N N N N N -24.924 0.140  -1.988 -4.897  -0.284 -2.904 O01 A1AGX 31 
A1AGX O07 O2  O 0 1 N N N N N N -21.288 -3.873 0.359  -2.507  -0.965 0.299  O07 A1AGX 32 
A1AGX O24 O3  O 0 1 N N N N N N -16.334 -1.360 4.448  2.766   2.258  0.886  O24 A1AGX 33 
A1AGX O26 O4  O 0 1 N N N N N N -15.546 -6.638 6.174  5.784   -0.150 -3.019 O26 A1AGX 34 
A1AGX O27 O5  O 0 1 N N N N N N -18.856 -6.517 2.669  1.629   -0.014 -1.709 O27 A1AGX 35 
A1AGX O28 O6  O 0 1 N N N N N N -20.233 -3.419 2.300  -1.177  -0.320 1.954  O28 A1AGX 36 
A1AGX H1  H1  H 0 1 N N N N N N -21.413 -7.855 3.150  2.717   -1.475 1.581  H1  A1AGX 37 
A1AGX H2  H2  H 0 1 N N N N N N -21.278 -7.451 4.895  1.703   -2.526 0.563  H2  A1AGX 38 
A1AGX H3  H3  H 0 1 N N N N N N -23.592 -6.946 2.994  -0.202  -2.150 2.157  H3  A1AGX 39 
A1AGX H4  H4  H 0 1 N N N N N N -24.724 -5.722 4.820  2.371   -3.209 3.412  H4  A1AGX 40 
A1AGX H5  H5  H 0 1 N N N N N N -23.219 -5.791 5.797  0.719   -3.576 3.965  H5  A1AGX 41 
A1AGX H6  H6  H 0 1 N N N N N N -23.249 -4.864 4.259  1.268   -4.136 2.367  H6  A1AGX 42 
A1AGX H7  H7  H 0 1 N N N N N N -24.932 -8.040 4.747  1.964   -0.776 3.812  H7  A1AGX 43 
A1AGX H8  H8  H 0 1 N N N N N N -23.611 -9.112 4.170  0.571   0.030  3.051  H8  A1AGX 44 
A1AGX H9  H9  H 0 1 N N N N N N -23.455 -8.263 5.745  0.312   -1.143 4.364  H9  A1AGX 45 
A1AGX H10 H10 H 0 1 N N N N N N -16.898 -6.368 3.962  3.640   1.250  -2.148 H10 A1AGX 46 
A1AGX H11 H11 H 0 1 N N N N N N -15.395 -4.627 5.067  5.803   1.101  -0.003 H11 A1AGX 47 
A1AGX H12 H12 H 0 1 N N N N N N -16.855 -3.808 5.719  6.056   1.786  -1.626 H12 A1AGX 48 
A1AGX H13 H13 H 0 1 N N N N N N -21.237 -5.005 4.296  1.036   0.366  1.270  H13 A1AGX 49 
A1AGX H14 H14 H 0 1 N N N N N N -16.674 -4.277 1.494  6.785   3.648  -0.411 H14 A1AGX 50 
A1AGX H15 H15 H 0 1 N N N N N N -15.554 -5.227 2.529  5.560   4.931  -0.134 H15 A1AGX 51 
A1AGX H16 H16 H 0 1 N N N N N N -17.687 -3.526 3.368  4.120   3.373  -1.169 H16 A1AGX 52 
A1AGX H17 H17 H 0 1 N N N N N N -14.491 -1.249 2.622  4.227   3.094  2.859  H17 A1AGX 53 
A1AGX H18 H18 H 0 1 N N N N N N -13.810 -3.725 2.170  6.659   2.876  1.808  H18 A1AGX 54 
A1AGX H19 H19 H 0 1 N N N N N N -14.819 -3.023 0.860  6.117   4.551  2.126  H19 A1AGX 55 
A1AGX H20 H20 H 0 1 N N N N N N -24.512 0.246  0.876  -4.745  -2.924 -2.343 H20 A1AGX 56 
A1AGX H21 H21 H 0 1 N N N N N N -26.047 -0.525 0.350  -3.220  -2.270 -1.668 H21 A1AGX 57 
A1AGX H22 H22 H 0 1 N N N N N N -25.195 -2.740 0.659  -5.745  -3.120 -0.213 H22 A1AGX 58 
A1AGX H23 H23 H 0 1 N N N N N N -24.221 -1.896 1.910  -4.038  -3.204 0.336  H23 A1AGX 59 
A1AGX H24 H24 H 0 1 N N N N N N -22.338 -1.676 0.502  -5.771  -1.195 1.150  H24 A1AGX 60 
A1AGX H25 H25 H 0 1 N N N N N N -23.328 -4.302 0.672  -3.706  0.191  1.555  H25 A1AGX 61 
A1AGX H26 H26 H 0 1 N N N N N N -22.842 -4.107 -1.046 -3.500  -1.506 2.052  H26 A1AGX 62 
A1AGX H27 H27 H 0 1 N N N N N N -17.292 -7.639 5.931  4.043   -1.138 -2.505 H27 A1AGX 63 
A1AGX S1  S1  S 0 1 N Y N N N N -17.378 -6.177 7.003  5.648   -1.533 -0.754 S1  A1AGX 64 
A1AGX H29 H29 H 0 1 N N N N N N -23.448 -1.260 -3.361 -5.303  1.710  -1.291 H29 A1AGX 65 
A1AGX H30 H30 H 0 1 N N N N N N -22.829 -2.851 -2.802 -5.405  1.473  0.470  H30 A1AGX 66 
A1AGX H31 H31 H 0 1 N N N N N N -20.675 -2.136 -2.759 -7.516  0.545  -1.527 H31 A1AGX 67 
A1AGX H32 H32 H 0 1 N N N N N N -21.625 0.636  -1.854 -7.486  2.935  0.371  H32 A1AGX 68 
A1AGX H33 H33 H 0 1 N N N N N N -21.007 -0.669 -0.785 -7.378  3.017  -1.404 H33 A1AGX 69 
A1AGX H34 H34 H 0 1 N N N N N N -18.810 -0.559 -1.857 -9.700  3.424  -0.633 H34 A1AGX 70 
A1AGX H35 H35 H 0 1 N N N N N N -19.290 1.068  -1.266 -9.597  1.926  -1.589 H35 A1AGX 71 
A1AGX H36 H36 H 0 1 N N N N N N -18.222 1.030  -3.556 -9.573  2.098  1.459  H36 A1AGX 72 
A1AGX H37 H37 H 0 1 N N N N N N -19.843 1.801  -3.485 -10.953 1.584  0.459  H37 A1AGX 73 
A1AGX H38 H38 H 0 1 N N N N N N -19.108 -0.961 -4.545 -9.711  -0.375 1.336  H38 A1AGX 74 
A1AGX H39 H39 H 0 1 N N N N N N -19.804 0.428  -5.447 -9.604  -0.293 -0.439 H39 A1AGX 75 
A1AGX H40 H40 H 0 1 N N N N N N -21.931 0.187  -4.305 -7.390  -0.781 0.565  H40 A1AGX 76 
A1AGX H41 H41 H 0 1 N N N N N N -21.451 -1.408 -4.978 -7.492  0.717  1.520  H41 A1AGX 77 
A1AGX H42 H42 H 0 1 N N N N N N -22.041 -5.950 1.713  -0.291  -1.051 -0.912 H42 A1AGX 78 
A1AGX H43 H43 H 0 1 N N N N N N -19.162 -5.180 5.498  3.646   0.282  0.607  H43 A1AGX 79 
A1AGX H44 H44 H 0 1 N N N N N N -15.263 -7.119 6.942  5.414   0.383  -3.736 H44 A1AGX 80 
A1AGX O3  O7  O 0 1 N Y N N N N ?       ?      ?      5.971   -2.824 -1.253 O3  A1AGX 81 
A1AGX O1  O8  O 0 1 N Y N N N N ?       ?      ?      6.613   -0.752 -0.063 O1  A1AGX 82 
A1AGX O2  O9  O 0 1 N Y N N N N ?       ?      ?      4.563   -1.791 0.281  O2  A1AGX 83 
A1AGX H28 H28 H 0 1 N N N N N N ?       ?      ?      4.858   -2.317 1.038  H28 A1AGX 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 
A1AGX C35 C36 SING N N 1  
A1AGX C35 C34 SING N N 2  
A1AGX C36 C31 SING N N 3  
A1AGX C34 C33 SING N N 4  
A1AGX C31 C30 SING N N 5  
A1AGX C31 C32 SING N N 6  
A1AGX C30 N29 SING N N 7  
A1AGX C33 C32 SING N N 8  
A1AGX O01 C02 DOUB N N 9  
A1AGX N29 C02 SING N N 10 
A1AGX N29 C05 SING N N 11 
A1AGX C02 C03 SING N N 12 
A1AGX C06 C05 SING N N 13 
A1AGX C06 O07 SING N N 14 
A1AGX C05 C04 SING N N 15 
A1AGX C03 C04 SING N N 16 
A1AGX O07 C08 SING N N 17 
A1AGX C08 N09 SING N N 18 
A1AGX C08 O28 DOUB N N 19 
A1AGX C22 C23 SING N N 20 
A1AGX C22 N21 SING N N 21 
A1AGX N09 C10 SING N N 22 
A1AGX C23 C19 SING N N 23 
A1AGX O27 C15 DOUB N N 24 
A1AGX N21 C20 SING N N 25 
A1AGX C10 C15 SING N N 26 
A1AGX C10 C11 SING N N 27 
A1AGX C19 C20 SING N N 28 
A1AGX C19 C18 SING N N 29 
A1AGX C15 N16 SING N N 30 
A1AGX C20 O24 DOUB N N 31 
A1AGX C11 C12 SING N N 32 
A1AGX C12 C14 SING N N 33 
A1AGX C12 C13 SING N N 34 
A1AGX N16 C17 SING N N 35 
A1AGX C17 C18 SING N N 36 
A1AGX C17 C25 SING N N 37 
A1AGX C25 O26 SING N N 38 
A1AGX C11 H1  SING N N 39 
A1AGX C11 H2  SING N N 40 
A1AGX C12 H3  SING N N 41 
A1AGX C13 H4  SING N N 42 
A1AGX C13 H5  SING N N 43 
A1AGX C13 H6  SING N N 44 
A1AGX C14 H7  SING N N 45 
A1AGX C14 H8  SING N N 46 
A1AGX C14 H9  SING N N 47 
A1AGX C17 H10 SING N N 48 
A1AGX C18 H11 SING N N 49 
A1AGX C18 H12 SING N N 50 
A1AGX C10 H13 SING N N 51 
A1AGX C23 H14 SING N N 52 
A1AGX C23 H15 SING N N 53 
A1AGX C19 H16 SING N N 54 
A1AGX N21 H17 SING N N 55 
A1AGX C22 H18 SING N N 56 
A1AGX C22 H19 SING N N 57 
A1AGX C03 H20 SING N N 58 
A1AGX C03 H21 SING N N 59 
A1AGX C04 H22 SING N N 60 
A1AGX C04 H23 SING N N 61 
A1AGX C05 H24 SING N N 62 
A1AGX C06 H25 SING N N 63 
A1AGX C06 H26 SING N N 64 
A1AGX C25 H27 SING N N 65 
A1AGX C25 S1  SING N N 66 
A1AGX C30 H29 SING N N 67 
A1AGX C30 H30 SING N N 68 
A1AGX C31 H31 SING N N 69 
A1AGX C32 H32 SING N N 70 
A1AGX C32 H33 SING N N 71 
A1AGX C33 H34 SING N N 72 
A1AGX C33 H35 SING N N 73 
A1AGX C34 H36 SING N N 74 
A1AGX C34 H37 SING N N 75 
A1AGX C35 H38 SING N N 76 
A1AGX C35 H39 SING N N 77 
A1AGX C36 H40 SING N N 78 
A1AGX C36 H41 SING N N 79 
A1AGX N09 H42 SING N N 80 
A1AGX N16 H43 SING N N 81 
A1AGX O26 H44 SING N N 82 
A1AGX S1  O3  DOUB N N 83 
A1AGX S1  O1  DOUB N N 84 
A1AGX S1  O2  SING N N 85 
A1AGX O2  H28 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 
A1AGX SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCCCC1)C(O)S(=O)(=O)O"                                                                                                                                                                      
A1AGX 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" 
A1AGX InChIKey         InChI                1.06  UDXIYOCRUKPXES-SQDATOHTSA-N                                                                                                                                                                                                                   
A1AGX 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"                                                                                                                                            
A1AGX 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"                                                                                                                                                     
A1AGX 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"                                                                                                                                                  
A1AGX 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 
A1AGX "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,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"                                                  
A1AGX "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 
A1AGX "Create component" 2024-02-29 RCSB 
A1AGX "Initial release"  2024-07-10 RCSB 
A1AGX "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGX 
_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      ? 
# 
