data_A1AGM
# 
_chem_comp.id                                    A1AGM 
_chem_comp.name                                  "(1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]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                               "C27 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                        600.725 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGM 
_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        9AT4 
_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 
A1AGM N1  N1  N 0 1 N N N N N N 11.685 23.463 26.764 0.413  1.052  0.686  N1  A1AGM 1  
A1AGM N2  N2  N 0 1 N N N N N N 10.112 20.350 27.206 -3.052 -0.144 0.363  N2  A1AGM 2  
A1AGM C1  C1  C 0 1 N N N N N N 9.353  28.539 23.745 5.478  2.445  -1.334 C1  A1AGM 3  
A1AGM C2  C2  C 0 1 N N N N N N 7.983  27.966 23.513 5.488  3.690  -0.475 C2  A1AGM 4  
A1AGM C3  C3  C 0 1 N N N N N N 7.623  27.368 24.853 4.843  3.237  0.856  C3  A1AGM 5  
A1AGM C4  C4  C 0 1 N N S N N N 8.971  26.934 25.436 5.130  1.719  0.844  C4  A1AGM 6  
A1AGM C5  C5  C 0 1 N N N N N N 9.365  25.519 25.046 3.964  0.955  1.474  C5  A1AGM 7  
A1AGM C6  C6  C 0 1 N N N N N N 10.684 23.779 25.923 1.596  0.746  1.254  C6  A1AGM 8  
A1AGM C7  C7  C 0 1 N N S N N N 11.848 22.066 27.121 -0.828 0.499  1.234  C7  A1AGM 9  
A1AGM N3  N3  N 0 1 N N N N N N 5.411  21.824 25.084 -3.553 -3.907 0.809  N3  A1AGM 10 
A1AGM C8  C8  C 0 1 N N N N N N 12.942 21.858 28.166 -1.267 1.329  2.442  C8  A1AGM 11 
A1AGM C10 C9  C 0 1 N N N N N N 15.337 22.021 28.842 -2.219 -0.659 3.617  C10 A1AGM 12 
A1AGM C11 C10 C 0 1 N N N N N N 14.734 21.452 26.480 -3.056 1.631  4.160  C11 A1AGM 13 
A1AGM C12 C11 C 0 1 N N N N N N 10.510 21.552 27.649 -1.904 0.538  0.180  C12 A1AGM 14 
A1AGM C13 C12 C 0 1 N N S N N N 8.852  19.728 27.619 -4.123 -0.056 -0.633 C13 A1AGM 15 
A1AGM C14 C13 C 0 1 N N N N N N 7.870  19.616 26.451 -5.008 -1.301 -0.540 C14 A1AGM 16 
A1AGM C9  C14 C 0 1 N N N N N N 14.342 22.242 27.715 -2.536 0.723  3.043  C9  A1AGM 17 
A1AGM N4  N4  N 0 1 N N N N N N 9.901  27.891 24.801 5.271  1.358  -0.572 N4  A1AGM 18 
A1AGM C15 C15 C 0 1 N N S N N N 7.384  20.984 25.961 -4.207 -2.530 -0.972 C15 A1AGM 19 
A1AGM C17 C16 C 0 1 N N N N N N 5.734  22.710 26.195 -4.880 -4.380 0.398  C17 A1AGM 20 
A1AGM C18 C17 C 0 1 N N N N N N 6.720  21.884 27.010 -5.114 -3.782 -1.007 C18 A1AGM 21 
A1AGM C19 C18 C 0 1 N N R N N N 9.122  18.376 28.253 -4.967 1.191  -0.366 C19 A1AGM 22 
A1AGM C20 C19 C 0 1 N N N N N N 11.269 28.078 25.284 5.194  -0.011 -1.087 C20 A1AGM 23 
A1AGM C21 C20 C 0 1 N N S N N N 11.344 29.009 26.478 6.591  -0.635 -1.087 C21 A1AGM 24 
A1AGM C22 C21 C 0 1 N N N N N N 12.781 29.525 26.696 7.101  -0.817 0.361  C22 A1AGM 25 
A1AGM C23 C22 C 0 1 N N R N N N 12.648 31.005 26.766 7.311  -2.354 0.514  C23 A1AGM 26 
A1AGM C16 C23 C 0 1 N N N N N N 6.320  20.874 24.877 -3.155 -2.861 0.064  C16 A1AGM 27 
A1AGM C24 C24 C 0 1 N N N N N N 11.900 31.374 28.044 8.547  -2.671 -0.382 C24 A1AGM 28 
A1AGM C25 C25 C 0 1 N N N N N N 10.443 30.970 27.740 8.038  -2.489 -1.829 C25 A1AGM 29 
A1AGM C26 C26 C 0 1 N N S N N N 10.542 30.315 26.359 6.541  -2.079 -1.672 C26 A1AGM 30 
A1AGM C27 C27 C 0 1 N N N N N N 11.595 31.249 25.718 6.150  -2.898 -0.392 C27 A1AGM 31 
A1AGM O1  O1  O 0 1 N N N N N N 9.918  29.408 23.082 5.630  2.431  -2.537 O1  A1AGM 32 
A1AGM O2  O2  O 0 1 N N N N N N 10.506 25.114 25.845 2.726  1.332  0.815  O2  A1AGM 33 
A1AGM O3  O3  O 0 1 N N N N N N 6.310  20.039 23.966 -2.103 -2.273 0.198  O3  A1AGM 34 
A1AGM O4  O4  O 0 1 N N N N N N 9.905  18.543 29.426 -5.662 1.040  0.874  O4  A1AGM 35 
A1AGM O5  O5  O 0 1 N N N N N N 9.828  22.256 28.404 -1.737 1.182  -0.834 O5  A1AGM 36 
A1AGM O6  O6  O 0 1 N N N N N N 10.028 22.972 25.296 1.643  -0.060 2.163  O6  A1AGM 37 
A1AGM H1  H1  H 0 1 N N N N N N 12.295 24.166 27.130 0.383  1.642  -0.084 H1  A1AGM 38 
A1AGM H2  H2  H 0 1 N N N N N N 10.701 19.857 26.566 -3.169 -0.692 1.155  H2  A1AGM 39 
A1AGM H3  H3  H 0 1 N N N N N N 7.270  28.754 23.229 6.510  4.030  -0.307 H3  A1AGM 40 
A1AGM H4  H4  H 0 1 N N N N N N 8.007  27.193 22.731 4.894  4.478  -0.937 H4  A1AGM 41 
A1AGM H5  H5  H 0 1 N N N N N N 7.140  28.116 25.499 5.325  3.718  1.707  H5  A1AGM 42 
A1AGM H6  H6  H 0 1 N N N N N N 6.954  26.504 24.729 3.771  3.431  0.856  H6  A1AGM 43 
A1AGM H7  H7  H 0 1 N N N N N N 8.970  27.047 26.530 6.054  1.505  1.381  H7  A1AGM 44 
A1AGM H8  H8  H 0 1 N N N N N N 8.523  24.836 25.232 4.125  -0.117 1.357  H8  A1AGM 45 
A1AGM H9  H9  H 0 1 N N N N N N 9.632  25.490 23.979 3.900  1.199  2.534  H9  A1AGM 46 
A1AGM H10 H10 H 0 1 N N N N N N 12.112 21.488 26.223 -0.660 -0.533 1.544  H10 A1AGM 47 
A1AGM H11 H11 H 0 1 N N N N N N 4.584  21.921 24.529 -3.032 -4.296 1.529  H11 A1AGM 48 
A1AGM H12 H12 H 0 1 N N N N N N 12.690 22.463 29.049 -0.474 1.329  3.190  H12 A1AGM 49 
A1AGM H13 H13 H 0 1 N N N N N N 12.952 20.793 28.442 -1.467 2.353  2.125  H13 A1AGM 50 
A1AGM H14 H14 H 0 1 N N N N N N 15.030 22.604 29.723 -3.137 -1.123 3.977  H14 A1AGM 51 
A1AGM H15 H15 H 0 1 N N N N N N 15.366 20.952 29.101 -1.777 -1.283 2.840  H15 A1AGM 52 
A1AGM H16 H16 H 0 1 N N N N N N 16.336 22.347 28.518 -1.516 -0.557 4.444  H16 A1AGM 53 
A1AGM H17 H17 H 0 1 N N N N N N 15.748 21.740 26.166 -3.282 2.616  3.751  H17 A1AGM 54 
A1AGM H18 H18 H 0 1 N N N N N N 14.714 20.377 26.711 -3.960 1.199  4.588  H18 A1AGM 55 
A1AGM H19 H19 H 0 1 N N N N N N 14.024 21.666 25.667 -2.295 1.726  4.935  H19 A1AGM 56 
A1AGM H20 H20 H 0 1 N N N N N N 8.385  20.367 28.383 -3.687 0.006  -1.630 H20 A1AGM 57 
A1AGM H21 H21 H 0 1 N N N N N N 6.999  19.028 26.777 -5.346 -1.430 0.488  H21 A1AGM 58 
A1AGM H22 H22 H 0 1 N N N N N N 8.370  19.100 25.618 -5.872 -1.181 -1.194 H22 A1AGM 59 
A1AGM H23 H23 H 0 1 N N N N N N 14.342 23.311 27.457 -3.296 0.629  2.268  H23 A1AGM 60 
A1AGM H24 H24 H 0 1 N N N N N N 8.246  21.524 25.543 -3.750 -2.363 -1.947 H24 A1AGM 61 
A1AGM H25 H25 H 0 1 N N N N N N 6.198  23.641 25.837 -4.895 -5.469 0.352  H25 A1AGM 62 
A1AGM H26 H26 H 0 1 N N N N N N 4.837  22.950 26.784 -5.641 -4.021 1.092  H26 A1AGM 63 
A1AGM H27 H27 H 0 1 N N N N N N 6.197  21.284 27.769 -6.158 -3.503 -1.147 H27 A1AGM 64 
A1AGM H28 H28 H 0 1 N N N N N N 7.463  22.530 27.501 -4.790 -4.477 -1.782 H28 A1AGM 65 
A1AGM S1  S1  S 0 1 N Y N N N N 9.627  17.737 27.559 -6.167 1.408  -1.709 S1  A1AGM 66 
A1AGM H30 H30 H 0 1 N N N N N N 8.143  17.985 28.567 -4.318 2.065  -0.314 H30 A1AGM 67 
A1AGM H31 H31 H 0 1 N N N N N N 11.677 27.099 25.575 4.533  -0.602 -0.453 H31 A1AGM 68 
A1AGM H32 H32 H 0 1 N N N N N N 11.876 28.500 24.469 4.803  0.005  -2.104 H32 A1AGM 69 
A1AGM H33 H33 H 0 1 N N N N N N 11.018 28.470 27.380 7.283  -0.015 -1.659 H33 A1AGM 70 
A1AGM H34 H34 H 0 1 N N N N N N 13.197 29.129 27.634 8.044  -0.289 0.501  H34 A1AGM 71 
A1AGM H35 H35 H 0 1 N N N N N N 13.429 29.234 25.856 6.356  -0.462 1.073  H35 A1AGM 72 
A1AGM H36 H36 H 0 1 N N N N N N 13.584 31.562 26.613 7.354  -2.729 1.537  H36 A1AGM 73 
A1AGM H37 H37 H 0 1 N N N N N N 12.292 30.812 28.905 9.356  -1.971 -0.173 H37 A1AGM 74 
A1AGM H39 H39 H 0 1 N N N N N N 9.787  31.852 27.712 8.597  -1.700 -2.333 H39 A1AGM 75 
A1AGM H41 H41 H 0 1 N N N N N N 9.594  30.234 25.808 5.915  -2.215 -2.554 H41 A1AGM 76 
A1AGM H42 H42 H 0 1 N N N N N N 11.905 30.921 24.715 6.227  -3.973 -0.554 H42 A1AGM 77 
A1AGM H43 H43 H 0 1 N N N N N N 11.268 32.298 25.676 5.168  -2.616 -0.011 H43 A1AGM 78 
A1AGM H44 H44 H 0 1 N N N N N N 10.072 17.695 29.820 -5.082 0.920  1.638  H44 A1AGM 79 
A1AGM O9  O9  O 0 1 N Y N N N N ?      ?      ?      -7.000 0.263  -1.824 O9  A1AGM 80 
A1AGM O7  O7  O 0 1 N Y N N N N ?      ?      ?      -6.720 2.717  -1.677 O7  A1AGM 81 
A1AGM O8  O8  O 0 1 N Y N N N N ?      ?      ?      -5.325 1.389  -2.977 O8  A1AGM 82 
A1AGM H29 H29 H 0 1 N N N N N N ?      ?      ?      -5.837 1.496  -3.790 H29 A1AGM 83 
A1AGM H38 H38 H 0 1 N N N N N N 11.975 32.453 28.245 8.881  -3.696 -0.220 H38 A1AGM 84 
A1AGM H40 H40 H 0 1 N N N N N N 10.067 30.257 28.489 8.121  -3.424 -2.382 H40 A1AGM 85 
# 
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 
A1AGM O1  C1  DOUB N N 1  
A1AGM C2  C1  SING N N 2  
A1AGM C2  C3  SING N N 3  
A1AGM C1  N4  SING N N 4  
A1AGM O3  C16 DOUB N N 5  
A1AGM N4  C20 SING N N 6  
A1AGM N4  C4  SING N N 7  
A1AGM C3  C4  SING N N 8  
A1AGM C16 N3  SING N N 9  
A1AGM C16 C15 SING N N 10 
A1AGM C5  C4  SING N N 11 
A1AGM C5  O2  SING N N 12 
A1AGM N3  C17 SING N N 13 
A1AGM C20 C21 SING N N 14 
A1AGM O6  C6  DOUB N N 15 
A1AGM C27 C26 SING N N 16 
A1AGM C27 C23 SING N N 17 
A1AGM O2  C6  SING N N 18 
A1AGM C6  N1  SING N N 19 
A1AGM C15 C14 SING N N 20 
A1AGM C15 C18 SING N N 21 
A1AGM C17 C18 SING N N 22 
A1AGM C26 C21 SING N N 23 
A1AGM C26 C25 SING N N 24 
A1AGM C14 C13 SING N N 25 
A1AGM C21 C22 SING N N 26 
A1AGM C11 C9  SING N N 27 
A1AGM C22 C23 SING N N 28 
A1AGM N1  C7  SING N N 29 
A1AGM C23 C24 SING N N 30 
A1AGM C7  C12 SING N N 31 
A1AGM C7  C8  SING N N 32 
A1AGM N2  C13 SING N N 33 
A1AGM N2  C12 SING N N 34 
A1AGM C13 C19 SING N N 35 
A1AGM C12 O5  DOUB N N 36 
A1AGM C9  C8  SING N N 37 
A1AGM C9  C10 SING N N 38 
A1AGM C25 C24 SING N N 39 
A1AGM C19 O4  SING N N 40 
A1AGM N1  H1  SING N N 41 
A1AGM N2  H2  SING N N 42 
A1AGM C2  H3  SING N N 43 
A1AGM C2  H4  SING N N 44 
A1AGM C3  H5  SING N N 45 
A1AGM C3  H6  SING N N 46 
A1AGM C4  H7  SING N N 47 
A1AGM C5  H8  SING N N 48 
A1AGM C5  H9  SING N N 49 
A1AGM C7  H10 SING N N 50 
A1AGM N3  H11 SING N N 51 
A1AGM C8  H12 SING N N 52 
A1AGM C8  H13 SING N N 53 
A1AGM C10 H14 SING N N 54 
A1AGM C10 H15 SING N N 55 
A1AGM C10 H16 SING N N 56 
A1AGM C11 H17 SING N N 57 
A1AGM C11 H18 SING N N 58 
A1AGM C11 H19 SING N N 59 
A1AGM C13 H20 SING N N 60 
A1AGM C14 H21 SING N N 61 
A1AGM C14 H22 SING N N 62 
A1AGM C9  H23 SING N N 63 
A1AGM C15 H24 SING N N 64 
A1AGM C17 H25 SING N N 65 
A1AGM C17 H26 SING N N 66 
A1AGM C18 H27 SING N N 67 
A1AGM C18 H28 SING N N 68 
A1AGM C19 S1  SING N N 69 
A1AGM C19 H30 SING N N 70 
A1AGM C20 H31 SING N N 71 
A1AGM C20 H32 SING N N 72 
A1AGM C21 H33 SING N N 73 
A1AGM C22 H34 SING N N 74 
A1AGM C22 H35 SING N N 75 
A1AGM C23 H36 SING N N 76 
A1AGM C24 H37 SING N N 77 
A1AGM C25 H39 SING N N 78 
A1AGM C26 H41 SING N N 79 
A1AGM C27 H42 SING N N 80 
A1AGM C27 H43 SING N N 81 
A1AGM O4  H44 SING N N 82 
A1AGM S1  O9  DOUB N N 83 
A1AGM S1  O7  DOUB N N 84 
A1AGM S1  O8  SING N N 85 
A1AGM O8  H29 SING N N 86 
A1AGM C24 H38 SING N N 87 
A1AGM C25 H40 SING N N 88 
# 
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 
A1AGM SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1CC2)C(O)S(=O)(=O)O"                                                                                                                                                                                     
A1AGM InChI            InChI                1.06  "InChI=1S/C27H44N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h15-22,26,35H,3-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26-/m1/s1" 
A1AGM InChIKey         InChI                1.06  RCEGRHOAYJTPPY-AQOOIRESSA-N                                                                                                                                                                                                                                     
A1AGM SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@@H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                               
A1AGM SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                           
A1AGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[C@H]3C[C@@H]4CC[C@H]3C4"                                                                                                                                                
A1AGM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CC4CCC3C4"                                                                                                                                                                                     
# 
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 
A1AGM "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                                
A1AGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[[(1~{S},2~{S},4~{R})-2-bicyclo[2.2.1]heptanyl]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 
A1AGM "Create component"    2024-02-29 RCSB 
A1AGM "Modify linking type" 2024-02-29 RCSB 
A1AGM "Initial release"     2024-07-10 RCSB 
# 
