data_A1AGT
# 
_chem_comp.id                                    A1AGT 
_chem_comp.name                                  "(1S,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                     A1AGT 
_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 
A1AGT N1  N1  N 0 1 N N N N N N 11.934 23.368 27.136 -0.953 -1.356 -0.584 N1  A1AGT 1  
A1AGT N3  N2  N 0 1 N N N N N N 5.507  21.718 24.767 -4.704 3.418  -2.163 N3  A1AGT 2  
A1AGT C4  C1  C 0 1 N N S N N N 11.653 26.166 24.102 3.718  -2.249 -0.907 C4  A1AGT 3  
A1AGT C5  C2  C 0 1 N N N N N N 10.955 26.329 25.437 2.513  -1.664 -1.647 C5  A1AGT 4  
A1AGT C6  C3  C 0 1 N N N N N N 11.303 24.007 26.144 0.179  -1.292 -1.312 C6  A1AGT 5  
A1AGT C7  C4  C 0 1 N N S N N N 12.071 21.934 27.268 -2.228 -0.943 -1.174 C7  A1AGT 6  
A1AGT C8  C5  C 0 1 N N N N N N 13.253 21.648 28.186 -2.791 -2.086 -2.022 C8  A1AGT 7  
A1AGT C10 C6  C 0 1 N N N N N N 15.635 22.137 28.835 -3.676 -0.539 -3.773 C10 A1AGT 8  
A1AGT C13 C7  C 0 1 N N S N N N 8.914  19.837 27.488 -5.245 0.468  0.711  C13 A1AGT 9  
A1AGT C15 C8  C 0 1 N N S N N N 7.470  21.106 25.832 -5.141 2.883  0.077  C15 A1AGT 10 
A1AGT C17 C9  C 0 1 N N N N N N 5.501  22.482 26.006 -5.926 4.148  -1.803 C17 A1AGT 11 
A1AGT C20 C10 C 0 1 N N N N N N 11.461 28.731 23.730 3.984  -0.013 0.380  C20 A1AGT 12 
A1AGT C21 C11 C 0 1 Y N N N N N 10.004 28.986 23.419 5.365  0.510  0.081  C21 A1AGT 13 
A1AGT C22 C12 C 0 1 Y N N N N N 9.128  27.936 23.156 6.273  0.690  1.108  C22 A1AGT 14 
A1AGT C24 C13 C 0 1 N N N N N N 5.687  28.207 22.350 9.753  1.489  0.777  C24 A1AGT 15 
A1AGT C26 C14 C 0 1 Y N N N N N 8.182  30.589 23.153 6.990  1.283  -1.501 C26 A1AGT 16 
A1AGT C16 C15 C 0 1 N N N N N N 6.605  20.993 24.585 -4.245 2.695  -1.127 C16 A1AGT 17 
A1AGT C19 C16 C 0 1 N N S N N N 9.157  18.505 28.140 -6.186 -0.690 1.048  C19 A1AGT 18 
A1AGT C18 C17 C 0 1 N N N N N N 6.570  21.809 26.850 -5.964 4.152  -0.259 C18 A1AGT 19 
A1AGT C3  C18 C 0 1 N N N N N N 13.071 25.587 24.110 3.405  -3.682 -0.425 C3  A1AGT 20 
A1AGT O1  O1  O 0 1 N N N N N N 12.998 27.907 21.387 4.509  -1.907 2.477  O1  A1AGT 21 
A1AGT C12 C19 C 0 1 N N N N N N 10.777 21.366 27.833 -3.204 -0.604 -0.077 C12 A1AGT 22 
A1AGT C11 C20 C 0 1 N N N N N N 15.000 21.859 26.420 -4.707 -2.793 -3.462 C11 A1AGT 23 
A1AGT C9  C21 C 0 1 N N N N N N 14.548 22.344 27.783 -4.052 -1.610 -2.747 C9  A1AGT 24 
A1AGT N2  N3  N 0 1 N N N N N N 10.188 20.425 27.086 -4.338 0.064  -0.366 N2  A1AGT 25 
A1AGT C2  C22 C 0 1 N N N N N N 13.503 25.874 22.678 4.158  -3.732 0.925  C2  A1AGT 26 
A1AGT C14 C23 C 0 1 N N N N N N 7.960  19.734 26.298 -6.066 1.678  0.259  C14 A1AGT 27 
A1AGT C1  C24 C 0 1 N N N N N N 12.798 27.167 22.349 4.246  -2.284 1.354  C1  A1AGT 28 
A1AGT C25 C25 C 0 1 Y N N N N N 7.360  29.534 22.893 7.906  1.461  -0.477 C25 A1AGT 29 
A1AGT N4  N4  N 0 1 N N N N N N 11.967 27.411 23.381 3.990  -1.476 0.311  N4  A1AGT 30 
A1AGT C27 C26 C 0 1 Y N N N N N 9.521  30.287 23.422 5.724  0.804  -1.222 C27 A1AGT 31 
A1AGT C23 C27 C 0 1 Y N N N N N 7.823  28.238 22.885 7.545  1.166  0.835  C23 A1AGT 32 
A1AGT O2  O2  O 0 1 N N N N N N 11.416 25.334 26.381 1.333  -1.765 -0.806 O2  A1AGT 33 
A1AGT O6  O3  O 0 1 N N N N N N 10.723 23.469 25.216 0.158  -0.808 -2.427 O6  A1AGT 34 
A1AGT F1  F1  F 0 1 N N N N N N 5.281  28.067 21.084 10.673 2.434  1.244  F1  A1AGT 35 
A1AGT F2  F2  F 0 1 N N N N N N 4.650  27.836 23.105 10.356 0.232  0.660  F2  A1AGT 36 
A1AGT O3  O4  O 0 1 N N N N N N 6.894  20.349 23.572 -3.256 1.993  -1.155 O3  A1AGT 37 
A1AGT O4  O5  O 0 1 N N N N N N 7.929  17.972 28.616 -5.417 -1.858 1.342  O4  A1AGT 38 
A1AGT O5  O6  O 0 1 N N N N N N 10.307 21.789 28.904 -2.968 -0.931 1.067  O5  A1AGT 39 
A1AGT O7  O7  O 0 1 N N N N N N 6.758  27.383 22.589 8.609  1.422  1.649  O7  A1AGT 40 
A1AGT O8  O8  O 0 1 N N N N N N 5.996  29.522 22.590 9.198  1.904  -0.484 O8  A1AGT 41 
A1AGT H1  H1  H 0 1 N N N N N N 12.348 23.932 27.850 -0.924 -1.679 0.330  H1  A1AGT 42 
A1AGT H2  H2  H 0 1 N N N N N N 4.752  21.737 24.111 -4.285 3.451  -3.037 H2  A1AGT 43 
A1AGT H3  H3  H 0 1 N N N N N N 11.027 25.530 23.459 4.593  -2.252 -1.557 H3  A1AGT 44 
A1AGT H4  H4  H 0 1 N N N N N N 11.169 27.332 25.836 2.703  -0.616 -1.881 H4  A1AGT 45 
A1AGT H5  H5  H 0 1 N N N N N N 9.870  26.215 25.293 2.349  -2.218 -2.570 H5  A1AGT 46 
A1AGT H6  H6  H 0 1 N N N N N N 12.263 21.481 26.284 -2.071 -0.067 -1.804 H6  A1AGT 47 
A1AGT H7  H7  H 0 1 N N N N N N 12.987 21.977 29.201 -2.046 -2.396 -2.754 H7  A1AGT 48 
A1AGT H8  H8  H 0 1 N N N N N N 13.432 20.563 28.188 -3.040 -2.928 -1.377 H8  A1AGT 49 
A1AGT H9  H9  H 0 1 N N N N N N 15.276 22.498 29.810 -4.581 -0.143 -4.234 H9  A1AGT 50 
A1AGT H10 H10 H 0 1 N N N N N N 15.876 21.066 28.907 -3.139 0.269  -3.276 H10 A1AGT 51 
A1AGT H11 H11 H 0 1 N N N N N N 16.536 22.697 28.546 -3.040 -0.979 -4.542 H11 A1AGT 52 
A1AGT H12 H12 H 0 1 N N N N N N 8.446  20.497 28.233 -4.664 0.733  1.595  H12 A1AGT 53 
A1AGT H13 H13 H 0 1 N N N N N N 8.338  21.745 25.615 -4.543 3.042  0.974  H13 A1AGT 54 
A1AGT H14 H14 H 0 1 N N N N N N 5.755  23.536 25.818 -5.880 5.169  -2.182 H14 A1AGT 55 
A1AGT H15 H15 H 0 1 N N N N N N 4.519  22.424 26.498 -6.802 3.636  -2.202 H15 A1AGT 56 
A1AGT H16 H16 H 0 1 N N N N N N 11.604 28.871 24.812 3.685  0.302  1.380  H16 A1AGT 57 
A1AGT H17 H17 H 0 1 N N N N N N 12.057 29.476 23.182 3.279  0.383  -0.351 H17 A1AGT 58 
A1AGT H18 H18 H 0 1 N N N N N N 9.470  26.912 23.166 5.989  0.460  2.125  H18 A1AGT 59 
A1AGT H19 H19 H 0 1 N N N N N N 7.818  31.606 23.151 7.268  1.512  -2.520 H19 A1AGT 60 
A1AGT H20 H20 H 0 1 N N N N N N 9.806  18.688 29.009 -6.837 -0.889 0.196  H20 A1AGT 61 
A1AGT S1  S1  S 0 1 N Y N N N N 9.572  17.834 27.418 -7.194 -0.251 2.490  S1  A1AGT 62 
A1AGT H22 H22 H 0 1 N N N N N N 6.120  21.081 27.540 -6.989 4.059  0.102  H22 A1AGT 63 
A1AGT H23 H23 H 0 1 N N N N N N 7.140  22.555 27.424 -5.489 5.044  0.147  H23 A1AGT 64 
A1AGT H24 H24 H 0 1 N N N N N N 13.067 24.508 24.323 2.334  -3.820 -0.279 H24 A1AGT 65 
A1AGT H25 H25 H 0 1 N N N N N N 13.715 26.102 24.838 3.800  -4.423 -1.120 H25 A1AGT 66 
A1AGT H26 H26 H 0 1 N N N N N N 15.934 22.368 26.140 -4.975 -3.556 -2.730 H26 A1AGT 67 
A1AGT H27 H27 H 0 1 N N N N N N 15.171 20.773 26.455 -5.605 -2.454 -3.978 H27 A1AGT 68 
A1AGT H28 H28 H 0 1 N N N N N N 14.223 22.084 25.675 -4.008 -3.213 -4.185 H28 A1AGT 69 
A1AGT H29 H29 H 0 1 N N N N N N 14.346 23.423 27.712 -4.751 -1.190 -2.023 H29 A1AGT 70 
A1AGT H30 H30 H 0 1 N N N N N N 10.627 20.120 26.241 -4.555 0.276  -1.288 H30 A1AGT 71 
A1AGT H31 H31 H 0 1 N N N N N N 13.182 25.068 22.002 3.594  -4.313 1.655  H31 A1AGT 72 
A1AGT H32 H32 H 0 1 N N N N N N 14.595 25.994 22.613 5.154  -4.154 0.791  H32 A1AGT 73 
A1AGT H33 H33 H 0 1 N N N N N N 7.090  19.128 26.592 -6.558 1.450  -0.687 H33 A1AGT 74 
A1AGT H34 H34 H 0 1 N N N N N N 8.484  19.243 25.465 -6.819 1.908  1.013  H34 A1AGT 75 
A1AGT H35 H35 H 0 1 N N N N N N 10.203 31.095 23.640 5.014  0.658  -2.022 H35 A1AGT 76 
A1AGT H36 H36 H 0 1 N N N N N N 8.087  17.130 29.027 -4.853 -2.151 0.613  H36 A1AGT 77 
A1AGT O11 O11 O 0 1 N Y N N N N ?      ?      ?      -8.143 0.823  1.978  O11 A1AGT 78 
A1AGT O9  O9  O 0 1 N Y N N N N ?      ?      ?      -8.047 -1.329 2.850  O9  A1AGT 79 
A1AGT O10 O10 O 0 1 N Y N N N N ?      ?      ?      -6.405 0.415  3.466  O10 A1AGT 80 
A1AGT H21 H21 H 0 1 N N N N N N ?      ?      ?      -8.753 1.161  2.648  H21 A1AGT 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 
A1AGT F1  C24 SING N N 1  
A1AGT O1  C1  DOUB N N 2  
A1AGT C1  C2  SING N N 3  
A1AGT C1  N4  SING N N 4  
A1AGT C24 O7  SING N N 5  
A1AGT C24 O8  SING N N 6  
A1AGT C24 F2  SING N N 7  
A1AGT O7  C23 SING N N 8  
A1AGT O8  C25 SING N N 9  
A1AGT C2  C3  SING N N 10 
A1AGT C23 C25 DOUB Y N 11 
A1AGT C23 C22 SING Y N 12 
A1AGT C25 C26 SING Y N 13 
A1AGT C26 C27 DOUB Y N 14 
A1AGT C22 C21 DOUB Y N 15 
A1AGT N4  C20 SING N N 16 
A1AGT N4  C4  SING N N 17 
A1AGT C21 C27 SING Y N 18 
A1AGT C21 C20 SING N N 19 
A1AGT O3  C16 DOUB N N 20 
A1AGT C4  C3  SING N N 21 
A1AGT C4  C5  SING N N 22 
A1AGT C16 N3  SING N N 23 
A1AGT C16 C15 SING N N 24 
A1AGT N3  C17 SING N N 25 
A1AGT O6  C6  DOUB N N 26 
A1AGT C5  O2  SING N N 27 
A1AGT C15 C14 SING N N 28 
A1AGT C15 C18 SING N N 29 
A1AGT C17 C18 SING N N 30 
A1AGT C6  O2  SING N N 31 
A1AGT C6  N1  SING N N 32 
A1AGT C14 C13 SING N N 33 
A1AGT C11 C9  SING N N 34 
A1AGT N2  C13 SING N N 35 
A1AGT N2  C12 SING N N 36 
A1AGT N1  C7  SING N N 37 
A1AGT C7  C12 SING N N 38 
A1AGT C7  C8  SING N N 39 
A1AGT C13 C19 SING N N 40 
A1AGT C9  C8  SING N N 41 
A1AGT C9  C10 SING N N 42 
A1AGT C12 O5  DOUB N N 43 
A1AGT C19 O4  SING N N 44 
A1AGT N1  H1  SING N N 45 
A1AGT N3  H2  SING N N 46 
A1AGT C4  H3  SING N N 47 
A1AGT C5  H4  SING N N 48 
A1AGT C5  H5  SING N N 49 
A1AGT C7  H6  SING N N 50 
A1AGT C8  H7  SING N N 51 
A1AGT C8  H8  SING N N 52 
A1AGT C10 H9  SING N N 53 
A1AGT C10 H10 SING N N 54 
A1AGT C10 H11 SING N N 55 
A1AGT C13 H12 SING N N 56 
A1AGT C15 H13 SING N N 57 
A1AGT C17 H14 SING N N 58 
A1AGT C17 H15 SING N N 59 
A1AGT C20 H16 SING N N 60 
A1AGT C20 H17 SING N N 61 
A1AGT C22 H18 SING N N 62 
A1AGT C26 H19 SING N N 63 
A1AGT C19 H20 SING N N 64 
A1AGT C19 S1  SING N N 65 
A1AGT C18 H22 SING N N 66 
A1AGT C18 H23 SING N N 67 
A1AGT C3  H24 SING N N 68 
A1AGT C3  H25 SING N N 69 
A1AGT C11 H26 SING N N 70 
A1AGT C11 H27 SING N N 71 
A1AGT C11 H28 SING N N 72 
A1AGT C9  H29 SING N N 73 
A1AGT N2  H30 SING N N 74 
A1AGT C2  H31 SING N N 75 
A1AGT C2  H32 SING N N 76 
A1AGT C14 H33 SING N N 77 
A1AGT C14 H34 SING N N 78 
A1AGT C27 H35 SING N N 79 
A1AGT O4  H36 SING N N 80 
A1AGT S1  O11 SING N N 81 
A1AGT S1  O9  DOUB N N 82 
A1AGT S1  O10 DOUB N N 83 
A1AGT 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 
A1AGT 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"                                                                                                                                                                                                 
A1AGT 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" 
A1AGT InChIKey         InChI                1.06  ITFVOMQMGITEDI-ODZAAPRTSA-N                                                                                                                                                                                                                                                         
A1AGT 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"                                                                                                                                                                       
A1AGT 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"                                                                                                                                                                                
A1AGT 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"                                                                                                                                                                           
A1AGT 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 
A1AGT "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,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"                                                     
A1AGT "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 
A1AGT "Create component" 2024-02-29 RCSB 
A1AGT "Initial release"  2024-07-10 RCSB 
A1AGT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGT 
_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      ? 
# 
