data_A1AGS
# 
_chem_comp.id                                    A1AGS 
_chem_comp.name                                  "(1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-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 H36 F2 N4 O11 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                        662.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGS 
_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        9AT7 
_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 
A1AGS C1  C1  C 0 1 N N N N N N 12.840 27.218 22.233 3.591  -0.794 -1.090 C1  A1AGS 1  
A1AGS O2  O1  O 0 1 N N N N N N 11.483 25.494 26.282 1.215  1.251  -0.942 O2  A1AGS 2  
A1AGS C3  C2  C 0 1 N N N N N N 13.103 25.687 24.035 3.534  1.098  -2.588 C3  A1AGS 3  
A1AGS C4  C3  C 0 1 N N S N N N 11.696 26.292 24.028 3.628  1.528  -1.107 C4  A1AGS 4  
A1AGS C5  C4  C 0 1 N N N N N N 11.033 26.523 25.371 2.310  2.159  -0.654 C5  A1AGS 5  
A1AGS O6  O2  O 0 1 N N N N N N 10.674 23.702 25.084 -0.183 2.744  -0.079 O6  A1AGS 6  
A1AGS C7  C5  C 0 1 N N S N N N 12.024 22.041 27.036 -2.430 1.307  -0.473 C7  A1AGS 7  
A1AGS C8  C6  C 0 1 N N N N N N 13.107 21.664 28.043 -3.009 2.171  -1.596 C8  A1AGS 8  
A1AGS C9  C7  C 0 1 N N N N N N 14.498 22.194 27.705 -2.184 3.452  -1.731 C9  A1AGS 9  
A1AGS C10 C8  C 0 1 N N N N N N 15.488 22.010 28.856 -2.684 4.256  -2.933 C10 A1AGS 10 
A1AGS C11 C9  C 0 1 N N N N N N 15.003 21.518 26.442 -2.330 4.290  -0.460 C11 A1AGS 11 
A1AGS C12 C10 C 0 1 N N N N N N 10.637 21.598 27.483 -3.314 0.105  -0.257 C12 A1AGS 12 
A1AGS C13 C11 C 0 1 N N S N N N 8.980  19.794 27.568 -5.489 -0.890 0.205  C13 A1AGS 13 
A1AGS C16 C12 C 0 1 N N N N N N 6.614  20.962 24.703 -5.209 0.783  2.690  C16 A1AGS 14 
A1AGS C17 C13 C 0 1 N N N N N N 5.619  22.552 26.091 -7.240 1.424  3.616  C17 A1AGS 15 
A1AGS C18 C14 C 0 1 N N N N N N 6.655  21.834 26.937 -7.273 -0.119 3.558  C18 A1AGS 16 
A1AGS C19 C15 C 0 1 N N R N N N 9.169  18.431 28.185 -6.043 -1.245 -1.177 C19 A1AGS 17 
A1AGS C20 C16 C 0 1 N N N N N N 11.507 28.834 23.559 4.394  0.251  1.017  C20 A1AGS 18 
A1AGS C21 C17 C 0 1 Y N N N N N 10.031 29.048 23.317 5.900  0.212  0.992  C21 A1AGS 19 
A1AGS C22 C18 C 0 1 Y N N N N N 9.198  27.992 22.957 6.558  -1.004 0.950  C22 A1AGS 20 
A1AGS C24 C19 C 0 1 N N N N N N 5.715  28.165 22.318 10.071 -1.521 0.448  C24 A1AGS 21 
A1AGS C26 C20 C 0 1 Y N N N N N 8.130  30.580 23.261 8.003  1.360  0.984  C26 A1AGS 22 
A1AGS C27 C21 C 0 1 Y N N N N N 9.489  30.318 23.467 6.621  1.391  1.007  C27 A1AGS 23 
A1AGS C14 C22 C 0 1 N N N N N N 8.038  19.737 26.363 -6.647 -0.561 1.149  C14 A1AGS 24 
A1AGS C15 C23 C 0 1 N N S N N N 7.527  21.106 25.912 -6.116 -0.422 2.578  C15 A1AGS 25 
A1AGS C2  C24 C 0 1 N N N N N N 13.525 25.923 22.592 3.100  -0.380 -2.460 C2  A1AGS 26 
A1AGS C23 C25 C 0 1 Y N N N N N 7.872  28.254 22.758 7.943  -1.042 0.923  C23 A1AGS 27 
A1AGS C25 C26 C 0 1 Y N N N N N 7.350  29.519 22.910 8.669  0.146  0.937  C25 A1AGS 28 
A1AGS C6  C27 C 0 1 N N N N N N 11.314 24.182 26.005 -0.023 1.659  -0.602 C6  A1AGS 29 
A1AGS F1  F1  F 0 1 N N N N N N 5.194  28.099 21.090 11.143 -2.183 1.056  F1  A1AGS 30 
A1AGS F2  F2  F 0 1 N N N N N N 4.777  27.677 23.134 10.186 -1.574 -0.946 F2  A1AGS 31 
A1AGS N1  N1  N 0 1 N N N N N N 11.992 23.484 26.922 -1.084 0.863  -0.842 N1  A1AGS 32 
A1AGS N2  N2  N 0 1 N N N N N N 10.288 20.337 27.204 -4.605 0.272  0.092  N2  A1AGS 33 
A1AGS N3  N3  N 0 1 N N N N N N 5.558  21.749 24.879 -5.862 1.799  3.280  N3  A1AGS 34 
A1AGS N4  N4  N 0 1 N N N N N N 12.013 27.503 23.258 3.885  0.293  -0.356 N4  A1AGS 35 
A1AGS O1  O3  O 0 1 N N N N N N 13.054 27.929 21.253 3.699  -1.940 -0.708 O1  A1AGS 36 
A1AGS O3  O4  O 0 1 N N N N N N 6.837  20.248 23.725 -4.058 0.825  2.309  O3  A1AGS 37 
A1AGS O4  O5  O 0 1 N N N N N N 10.000 18.519 29.336 -6.900 -0.195 -1.630 O4  A1AGS 38 
A1AGS O5  O6  O 0 1 N N N N N N 9.890  22.395 28.057 -2.863 -1.012 -0.398 O5  A1AGS 39 
A1AGS O7  O7  O 0 1 N N N N N N 6.842  27.385 22.391 8.819  -2.088 0.874  O7  A1AGS 40 
A1AGS O8  O8  O 0 1 N N N N N N 5.981  29.472 22.640 10.000 -0.155 0.904  O8  A1AGS 41 
A1AGS H1  H1  H 0 1 N N N N N N 13.081 24.615 24.280 2.780  1.682  -3.116 H1  A1AGS 42 
A1AGS H2  H2  H 0 1 N N N N N N 13.765 26.211 24.741 4.503  1.180  -3.080 H2  A1AGS 43 
A1AGS H3  H3  H 0 1 N N N N N N 11.044 25.643 23.425 4.450  2.231  -0.970 H3  A1AGS 44 
A1AGS H4  H4  H 0 1 N N N N N N 11.314 27.513 25.759 2.155  3.097  -1.186 H4  A1AGS 45 
A1AGS H5  H5  H 0 1 N N N N N N 9.940  26.470 25.260 2.349  2.352  0.418  H5  A1AGS 46 
A1AGS H6  H6  H 0 1 N N N N N N 12.257 21.584 26.063 -2.381 1.891  0.446  H6  A1AGS 47 
A1AGS H7  H7  H 0 1 N N N N N N 12.816 22.064 29.026 -2.976 1.616  -2.534 H7  A1AGS 48 
A1AGS H8  H8  H 0 1 N N N N N N 13.161 20.567 28.095 -4.042 2.427  -1.361 H8  A1AGS 49 
A1AGS H9  H9  H 0 1 N N N N N N 14.410 23.272 27.503 -1.134 3.194  -1.877 H9  A1AGS 50 
A1AGS H10 H10 H 0 1 N N N N N N 15.100 22.508 29.757 -3.733 4.514  -2.786 H10 A1AGS 51 
A1AGS H11 H11 H 0 1 N N N N N N 15.620 20.937 29.058 -2.095 5.169  -3.029 H11 A1AGS 52 
A1AGS H12 H12 H 0 1 N N N N N N 16.456 22.453 28.581 -2.579 3.659  -3.839 H12 A1AGS 53 
A1AGS H13 H13 H 0 1 N N N N N N 16.005 21.899 26.197 -1.742 5.202  -0.556 H13 A1AGS 54 
A1AGS H14 H14 H 0 1 N N N N N N 15.053 20.431 26.603 -3.379 4.547  -0.313 H14 A1AGS 55 
A1AGS H15 H15 H 0 1 N N N N N N 14.316 21.734 25.611 -1.974 3.717  0.397  H15 A1AGS 56 
A1AGS H16 H16 H 0 1 N N N N N N 8.523  20.451 28.323 -4.928 -1.737 0.600  H16 A1AGS 57 
A1AGS H17 H17 H 0 1 N N N N N N 5.938  23.580 25.866 -7.934 1.844  2.888  H17 A1AGS 58 
A1AGS H18 H18 H 0 1 N N N N N N 4.643  22.574 26.598 -7.492 1.769  4.619  H18 A1AGS 59 
A1AGS H19 H19 H 0 1 N N N N N N 6.174  21.119 27.620 -7.076 -0.551 4.539  H19 A1AGS 60 
A1AGS H20 H20 H 0 1 N N N N N N 7.252  22.552 27.518 -8.224 -0.474 3.161  H20 A1AGS 61 
A1AGS S1  S1  S 0 1 N Y N N N N 9.600  17.761 27.471 -6.985 -2.792 -1.071 S1  A1AGS 62 
A1AGS H22 H22 H 0 1 N N N N N N 8.174  18.111 28.528 -5.218 -1.370 -1.878 H22 A1AGS 63 
A1AGS H23 H23 H 0 1 N N N N N N 11.708 29.039 24.621 4.016  -0.641 1.517  H23 A1AGS 64 
A1AGS H24 H24 H 0 1 N N N N N N 12.059 29.553 22.936 4.062  1.138  1.555  H24 A1AGS 65 
A1AGS H25 H25 H 0 1 N N N N N N 9.590  26.993 22.838 5.992  -1.924 0.939  H25 A1AGS 66 
A1AGS H26 H26 H 0 1 N N N N N N 7.720  31.573 23.374 8.564  2.283  0.996  H26 A1AGS 67 
A1AGS H27 H27 H 0 1 N N N N N N 10.139 31.132 23.753 6.104  2.339  1.035  H27 A1AGS 68 
A1AGS H28 H28 H 0 1 N N N N N N 7.171  19.114 26.630 -7.111 0.376  0.842  H28 A1AGS 69 
A1AGS H29 H29 H 0 1 N N N N N N 8.577  19.274 25.523 -7.385 -1.362 1.112  H29 A1AGS 70 
A1AGS H30 H30 H 0 1 N N N N N N 8.384  21.743 25.647 -5.587 -1.327 2.877  H30 A1AGS 71 
A1AGS H31 H31 H 0 1 N N N N N N 13.182 25.104 21.943 3.573  -0.985 -3.234 H31 A1AGS 72 
A1AGS H32 H32 H 0 1 N N N N N N 14.618 26.021 22.513 2.015  -0.465 -2.518 H32 A1AGS 73 
A1AGS H33 H33 H 0 1 N N N N N N 12.525 24.005 27.589 -0.956 -0.003 -1.260 H33 A1AGS 74 
A1AGS H34 H34 H 0 1 N N N N N N 10.943 19.747 26.731 -4.948 1.162  0.269  H34 A1AGS 75 
A1AGS H35 H35 H 0 1 N N N N N N 4.792  21.786 24.238 -5.472 2.669  3.461  H35 A1AGS 76 
A1AGS H36 H36 H 0 1 N N N N N N 10.111 17.655 29.714 -6.462 0.663  -1.711 H36 A1AGS 77 
A1AGS O10 O10 O 0 1 N Y N N N N ?      ?      ?      -8.050 -2.664 -0.139 O10 A1AGS 78 
A1AGS O9  O9  O 0 1 N Y N N N N ?      ?      ?      -7.207 -3.330 -2.368 O9  A1AGS 79 
A1AGS O11 O11 O 0 1 N Y N N N N ?      ?      ?      -6.028 -3.776 -0.415 O11 A1AGS 80 
A1AGS H21 H21 H 0 1 N N N N N N ?      ?      ?      -6.398 -4.661 -0.291 H21 A1AGS 81 
# 
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 
A1AGS F1  C24 SING N N 1  
A1AGS O1  C1  DOUB N N 2  
A1AGS C1  C2  SING N N 3  
A1AGS C1  N4  SING N N 4  
A1AGS C24 O7  SING N N 5  
A1AGS C24 O8  SING N N 6  
A1AGS C24 F2  SING N N 7  
A1AGS O7  C23 SING N N 8  
A1AGS C2  C3  SING N N 9  
A1AGS O8  C25 SING N N 10 
A1AGS C23 C25 DOUB Y N 11 
A1AGS C23 C22 SING Y N 12 
A1AGS C25 C26 SING Y N 13 
A1AGS C22 C21 DOUB Y N 14 
A1AGS N4  C20 SING N N 15 
A1AGS N4  C4  SING N N 16 
A1AGS C26 C27 DOUB Y N 17 
A1AGS C21 C27 SING Y N 18 
A1AGS C21 C20 SING N N 19 
A1AGS O3  C16 DOUB N N 20 
A1AGS C4  C3  SING N N 21 
A1AGS C4  C5  SING N N 22 
A1AGS C16 N3  SING N N 23 
A1AGS C16 C15 SING N N 24 
A1AGS N3  C17 SING N N 25 
A1AGS O6  C6  DOUB N N 26 
A1AGS C5  O2  SING N N 27 
A1AGS C15 C14 SING N N 28 
A1AGS C15 C18 SING N N 29 
A1AGS C6  O2  SING N N 30 
A1AGS C6  N1  SING N N 31 
A1AGS C17 C18 SING N N 32 
A1AGS C14 C13 SING N N 33 
A1AGS C11 C9  SING N N 34 
A1AGS N1  C7  SING N N 35 
A1AGS C7  C12 SING N N 36 
A1AGS C7  C8  SING N N 37 
A1AGS N2  C12 SING N N 38 
A1AGS N2  C13 SING N N 39 
A1AGS C12 O5  DOUB N N 40 
A1AGS C13 C19 SING N N 41 
A1AGS C9  C8  SING N N 42 
A1AGS C9  C10 SING N N 43 
A1AGS C19 O4  SING N N 44 
A1AGS C3  H1  SING N N 45 
A1AGS C3  H2  SING N N 46 
A1AGS C4  H3  SING N N 47 
A1AGS C5  H4  SING N N 48 
A1AGS C5  H5  SING N N 49 
A1AGS C7  H6  SING N N 50 
A1AGS C8  H7  SING N N 51 
A1AGS C8  H8  SING N N 52 
A1AGS C9  H9  SING N N 53 
A1AGS C10 H10 SING N N 54 
A1AGS C10 H11 SING N N 55 
A1AGS C10 H12 SING N N 56 
A1AGS C11 H13 SING N N 57 
A1AGS C11 H14 SING N N 58 
A1AGS C11 H15 SING N N 59 
A1AGS C13 H16 SING N N 60 
A1AGS C17 H17 SING N N 61 
A1AGS C17 H18 SING N N 62 
A1AGS C18 H19 SING N N 63 
A1AGS C18 H20 SING N N 64 
A1AGS C19 S1  SING N N 65 
A1AGS C19 H22 SING N N 66 
A1AGS C20 H23 SING N N 67 
A1AGS C20 H24 SING N N 68 
A1AGS C22 H25 SING N N 69 
A1AGS C26 H26 SING N N 70 
A1AGS C27 H27 SING N N 71 
A1AGS C14 H28 SING N N 72 
A1AGS C14 H29 SING N N 73 
A1AGS C15 H30 SING N N 74 
A1AGS C2  H31 SING N N 75 
A1AGS C2  H32 SING N N 76 
A1AGS N1  H33 SING N N 77 
A1AGS N2  H34 SING N N 78 
A1AGS N3  H35 SING N N 79 
A1AGS O4  H36 SING N N 80 
A1AGS S1  O10 DOUB N N 81 
A1AGS S1  O9  DOUB N N 82 
A1AGS S1  O11 SING N N 83 
A1AGS O11 H21 SING N N 84 
# 
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 
A1AGS SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1ccc2OC(F)(F)Oc2c1)C(O)S(=O)(=O)O"                                                                                                                                                                                                 
A1AGS InChI            InChI                1.06  "InChI=1S/C27H36F2N4O11S/c1-14(2)9-18(24(36)31-19(25(37)45(39,40)41)11-16-7-8-30-23(16)35)32-26(38)42-13-17-4-6-22(34)33(17)12-15-3-5-20-21(10-15)44-27(28,29)43-20/h3,5,10,14,16-19,25,37H,4,6-9,11-13H2,1-2H3,(H,30,35)(H,31,36)(H,32,38)(H,39,40,41)/t16-,17-,18-,19-,25+/m0/s1" 
A1AGS InChIKey         InChI                1.06  ITFVOMQMGITEDI-WAMQXFNRSA-N                                                                                                                                                                                                                                                         
A1AGS SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                                                        
A1AGS SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                                                
A1AGS 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)N2Cc3ccc4c(c3)OC(O4)(F)F"                                                                                                                                                                           
A1AGS SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3ccc4c(c3)OC(O4)(F)F"                                                                                                                                                                                               
# 
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 
A1AGS "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                     
A1AGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]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 
A1AGS "Create component" 2024-02-29 RCSB 
A1AGS "Initial release"  2024-07-10 RCSB 
A1AGS "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGS 
_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               C19 
_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      ? 
# 
