data_A1AGB
# 
_chem_comp.id                                    A1AGB 
_chem_comp.name                                  "(1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)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                               "C26 H37 F 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                        600.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGB 
_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        9ASW 
_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 
A1AGB C14 C1  C 0 1 N N N N N N 10.909 23.618 26.258 -1.290 1.350  -0.906 C14 A1AGB 1  
A1AGB C7  C2  C 0 1 N N N N N N 6.682  21.738 27.059 3.414  -3.651 1.178  C7  A1AGB 2  
A1AGB N4  N1  N 0 1 N N N N N N 12.169 26.975 23.692 -5.143 0.879  0.582  N4  A1AGB 3  
A1AGB C2  C3  C 0 1 N N S N N N 8.922  19.655 27.759 4.003  -0.635 1.192  C2  A1AGB 4  
A1AGB C5  C4  C 0 1 N N N N N N 6.558  20.776 24.876 4.937  -3.856 -0.684 C5  A1AGB 5  
A1AGB C6  C5  C 0 1 N N N N N N 5.657  22.471 26.203 3.467  -5.092 0.622  C6  A1AGB 6  
A1AGB N3  N2  N 0 1 N N N N N N 11.883 23.225 27.099 -0.183 1.417  -0.140 N3  A1AGB 7  
A1AGB N1  N3  N 0 1 N N N N N N 5.553  21.634 25.012 4.585  -5.104 -0.329 N1  A1AGB 8  
A1AGB C19 C6  C 0 1 Y N N N N N 9.728  29.764 23.474 -6.418 -1.313 -1.517 C19 A1AGB 9  
A1AGB C15 C7  C 0 1 N N N N N N 11.781 25.860 26.002 -3.644 1.529  -1.257 C15 A1AGB 10 
A1AGB C13 C8  C 0 1 N N N N N N 14.979 21.565 26.458 3.755  2.991  -2.679 C13 A1AGB 11 
A1AGB C11 C9  C 0 1 N N N N N N 14.603 22.125 27.814 2.998  1.770  -2.154 C11 A1AGB 12 
A1AGB C16 C10 C 0 1 N N S N N N 12.053 25.763 24.514 -4.916 1.869  -0.478 C16 A1AGB 13 
A1AGB C18 C11 C 0 1 Y N N N N N 10.201 28.511 23.830 -6.279 -1.135 -0.154 C18 A1AGB 14 
A1AGB C8  C12 C 0 1 N N N N N N 10.844 21.171 28.014 1.998  0.513  0.418  C8  A1AGB 15 
A1AGB C9  C13 C 0 1 N N S N N N 12.074 21.803 27.362 1.115  1.022  -0.692 C9  A1AGB 16 
A1AGB C10 C14 C 0 1 N N N N N N 13.268 21.551 28.278 1.776  2.231  -1.357 C10 A1AGB 17 
A1AGB N2  N4  N 0 1 N N N N N N 10.167 20.269 27.299 3.201  -0.024 0.130  N2  A1AGB 18 
A1AGB O1  O1  O 0 1 N N N N N N 10.073 18.409 29.491 4.002  1.376  2.532  O1  A1AGB 19 
A1AGB C12 C15 C 0 1 N N N N N N 15.690 21.837 28.846 2.542  0.907  -3.332 C12 A1AGB 20 
A1AGB C4  C16 C 0 1 N N S N N N 7.481  20.897 26.072 4.065  -2.846 0.029  C4  A1AGB 21 
A1AGB C3  C17 C 0 1 N N N N N N 7.925  19.535 26.601 4.917  -1.704 0.590  C3  A1AGB 22 
A1AGB C1  C18 C 0 1 N N R N N N 9.213  18.298 28.370 4.855  0.440  1.870  C1  A1AGB 23 
A1AGB C17 C19 C 0 1 N N N N N N 11.674 28.292 24.069 -5.000 -0.568 0.406  C17 A1AGB 24 
A1AGB C20 C20 C 0 1 Y N N N N N 8.376  29.976 23.263 -7.594 -1.828 -2.032 C20 A1AGB 25 
A1AGB O2  O2  O 0 1 N N N N N N 6.726  20.013 23.927 5.826  -3.580 -1.462 O2  A1AGB 26 
A1AGB C21 C21 C 0 1 Y N N N N N 7.474  28.948 23.408 -8.631 -2.164 -1.184 C21 A1AGB 27 
A1AGB C22 C22 C 0 1 Y N N N N N 7.958  27.722 23.765 -8.493 -1.986 0.183  C22 A1AGB 28 
A1AGB C23 C23 C 0 1 Y N N N N N 9.291  27.479 23.984 -7.314 -1.476 0.697  C23 A1AGB 29 
A1AGB C24 C24 C 0 1 N N N N N N 12.787 26.717 22.524 -5.493 1.472  1.737  C24 A1AGB 30 
A1AGB C25 C25 C 0 1 N N N N N N 13.522 25.420 22.694 -5.534 2.974  1.559  C25 A1AGB 31 
A1AGB C26 C26 C 0 1 N N N N N N 13.429 25.174 24.200 -4.752 3.222  0.250  C26 A1AGB 32 
A1AGB O3  O3  O 0 1 N N N N N N 10.684 24.958 26.272 -2.496 1.621  -0.373 O3  A1AGB 33 
A1AGB F1  F1  F 0 1 N N N N N N 7.080  26.695 23.918 -9.507 -2.315 1.013  F1  A1AGB 34 
A1AGB O4  O4  O 0 1 N N N N N N 12.820 27.453 21.542 -5.744 0.887  2.769  O4  A1AGB 35 
A1AGB O5  O5  O 0 1 N N N N N N 10.349 22.877 25.488 -1.199 1.050  -2.080 O5  A1AGB 36 
A1AGB O6  O6  O 0 1 N N N N N N 10.545 21.460 29.171 1.628  0.587  1.571  O6  A1AGB 37 
A1AGB H1  H1  H 0 1 N N N N N N 6.181  21.096 27.799 2.385  -3.334 1.341  H1  A1AGB 38 
A1AGB H2  H2  H 0 1 N N N N N N 7.337  22.454 27.578 3.998  -3.565 2.094  H2  A1AGB 39 
A1AGB H3  H3  H 0 1 N N N N N N 8.472  20.294 28.533 3.343  -1.094 1.928  H3  A1AGB 40 
A1AGB H4  H4  H 0 1 N N N N N N 6.009  23.481 25.945 3.652  -5.800 1.430  H4  A1AGB 41 
A1AGB H5  H5  H 0 1 N N N N N N 4.689  22.541 26.721 2.534  -5.334 0.114  H5  A1AGB 42 
A1AGB H6  H6  H 0 1 N N N N N N 12.471 23.903 27.540 -0.246 1.728  0.777  H6  A1AGB 43 
A1AGB H7  H7  H 0 1 N N N N N N 4.797  21.700 24.360 5.013  -5.909 -0.660 H7  A1AGB 44 
A1AGB H8  H8  H 0 1 N N N N N N 10.421 30.584 23.360 -5.609 -1.046 -2.181 H8  A1AGB 45 
A1AGB H9  H9  H 0 1 N N N N N N 12.672 25.558 26.573 -3.719 0.515  -1.650 H9  A1AGB 46 
A1AGB H10 H10 H 0 1 N N N N N N 11.503 26.889 26.272 -3.524 2.231  -2.082 H10 A1AGB 47 
A1AGB H11 H11 H 0 1 N N N N N N 15.943 21.989 26.140 4.080  3.606  -1.839 H11 A1AGB 48 
A1AGB H12 H12 H 0 1 N N N N N N 15.064 20.470 26.524 4.626  2.663  -3.247 H12 A1AGB 49 
A1AGB H13 H13 H 0 1 N N N N N N 14.203 21.828 25.725 3.099  3.575  -3.324 H13 A1AGB 50 
A1AGB H14 H14 H 0 1 N N N N N N 14.496 23.216 27.722 3.654  1.186  -1.508 H14 A1AGB 51 
A1AGB H15 H15 H 0 1 N N N N N N 11.292 25.105 24.069 -5.772 1.903  -1.151 H15 A1AGB 52 
A1AGB H16 H16 H 0 1 N N N N N N 12.259 21.285 26.409 0.971  0.234  -1.431 H16 A1AGB 53 
A1AGB H17 H17 H 0 1 N N N N N N 13.037 21.990 29.260 2.089  2.941  -0.591 H17 A1AGB 54 
A1AGB H18 H18 H 0 1 N N N N N N 13.388 20.463 28.382 1.064  2.711  -2.028 H18 A1AGB 55 
A1AGB H19 H19 H 0 1 N N N N N N 10.529 20.001 26.406 3.534  -0.005 -0.781 H19 A1AGB 56 
A1AGB H20 H20 H 0 1 N N N N N N 10.237 17.546 29.852 3.385  1.831  1.943  H20 A1AGB 57 
A1AGB H21 H21 H 0 1 N N N N N N 15.392 22.254 29.819 1.946  1.512  -4.016 H21 A1AGB 58 
A1AGB H22 H22 H 0 1 N N N N N N 15.828 20.750 28.939 3.415  0.519  -3.858 H22 A1AGB 59 
A1AGB H23 H23 H 0 1 N N N N N N 16.634 22.300 28.523 1.941  0.076  -2.963 H23 A1AGB 60 
A1AGB H24 H24 H 0 1 N N N N N N 8.375  21.464 25.772 3.303  -2.456 -0.645 H24 A1AGB 61 
A1AGB H25 H25 H 0 1 N N N N N N 7.039  18.987 26.953 5.510  -1.266 -0.213 H25 A1AGB 62 
A1AGB H26 H26 H 0 1 N N N N N N 8.401  18.976 25.782 5.581  -2.092 1.362  H26 A1AGB 63 
A1AGB S1  S1  S 0 1 N Y N N N N 9.652  17.654 27.636 5.846  1.304  0.621  S1  A1AGB 64 
A1AGB H28 H28 H 0 1 N N N N N N 8.248  17.923 28.742 5.517  -0.027 2.599  H28 A1AGB 65 
A1AGB H29 H29 H 0 1 N N N N N N 11.871 28.437 25.142 -4.181 -0.771 -0.284 H29 A1AGB 66 
A1AGB H30 H30 H 0 1 N N N N N N 12.229 29.044 23.490 -4.787 -1.032 1.369  H30 A1AGB 67 
A1AGB H31 H31 H 0 1 N N N N N N 8.026  30.958 22.982 -7.701 -1.966 -3.098 H31 A1AGB 68 
A1AGB H32 H32 H 0 1 N N N N N N 6.418  29.105 23.245 -9.550 -2.565 -1.586 H32 A1AGB 69 
A1AGB H33 H33 H 0 1 N N N N N N 9.626  26.494 24.273 -7.205 -1.337 1.763  H33 A1AGB 70 
A1AGB H34 H34 H 0 1 N N N N N N 13.035 24.611 22.129 -6.563 3.319  1.463  H34 A1AGB 71 
A1AGB H35 H35 H 0 1 N N N N N N 14.570 25.513 22.371 -5.041 3.470  2.395  H35 A1AGB 72 
A1AGB H36 H36 H 0 1 N N N N N N 13.471 24.101 24.436 -3.702 3.428  0.456  H36 A1AGB 73 
A1AGB H37 H37 H 0 1 N N N N N N 14.227 25.701 24.744 -5.202 4.031  -0.326 H37 A1AGB 74 
A1AGB O7  O7  O 0 1 N Y N N N N ?      ?      ?      5.012  2.079  -0.229 O7  A1AGB 75 
A1AGB O8  O8  O 0 1 N Y N N N N ?      ?      ?      6.639  2.335  1.411  O8  A1AGB 76 
A1AGB O9  O9  O 0 1 N Y N N N N ?      ?      ?      6.836  0.437  0.083  O9  A1AGB 77 
A1AGB H27 H27 H 0 1 N N N N N N ?      ?      ?      7.224  2.881  0.869  H27 A1AGB 78 
# 
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 
A1AGB O4  C24 DOUB N N 1  
A1AGB C24 C25 SING N N 2  
A1AGB C24 N4  SING N N 3  
A1AGB C25 C26 SING N N 4  
A1AGB C20 C21 DOUB Y N 5  
A1AGB C20 C19 SING Y N 6  
A1AGB C21 C22 SING Y N 7  
A1AGB C19 C18 DOUB Y N 8  
A1AGB N4  C17 SING N N 9  
A1AGB N4  C16 SING N N 10 
A1AGB C22 F1  SING N N 11 
A1AGB C22 C23 DOUB Y N 12 
A1AGB C18 C23 SING Y N 13 
A1AGB C18 C17 SING N N 14 
A1AGB O2  C5  DOUB N N 15 
A1AGB C26 C16 SING N N 16 
A1AGB C16 C15 SING N N 17 
A1AGB C5  N1  SING N N 18 
A1AGB C5  C4  SING N N 19 
A1AGB N1  C6  SING N N 20 
A1AGB O5  C14 DOUB N N 21 
A1AGB C15 O3  SING N N 22 
A1AGB C4  C3  SING N N 23 
A1AGB C4  C7  SING N N 24 
A1AGB C6  C7  SING N N 25 
A1AGB C14 O3  SING N N 26 
A1AGB C14 N3  SING N N 27 
A1AGB C13 C11 SING N N 28 
A1AGB C3  C2  SING N N 29 
A1AGB N3  C9  SING N N 30 
A1AGB N2  C2  SING N N 31 
A1AGB N2  C8  SING N N 32 
A1AGB C9  C8  SING N N 33 
A1AGB C9  C10 SING N N 34 
A1AGB C2  C1  SING N N 35 
A1AGB C11 C10 SING N N 36 
A1AGB C11 C12 SING N N 37 
A1AGB C8  O6  DOUB N N 38 
A1AGB C1  O1  SING N N 39 
A1AGB C7  H1  SING N N 40 
A1AGB C7  H2  SING N N 41 
A1AGB C2  H3  SING N N 42 
A1AGB C6  H4  SING N N 43 
A1AGB C6  H5  SING N N 44 
A1AGB N3  H6  SING N N 45 
A1AGB N1  H7  SING N N 46 
A1AGB C19 H8  SING N N 47 
A1AGB C15 H9  SING N N 48 
A1AGB C15 H10 SING N N 49 
A1AGB C13 H11 SING N N 50 
A1AGB C13 H12 SING N N 51 
A1AGB C13 H13 SING N N 52 
A1AGB C11 H14 SING N N 53 
A1AGB C16 H15 SING N N 54 
A1AGB C9  H16 SING N N 55 
A1AGB C10 H17 SING N N 56 
A1AGB C10 H18 SING N N 57 
A1AGB N2  H19 SING N N 58 
A1AGB O1  H20 SING N N 59 
A1AGB C12 H21 SING N N 60 
A1AGB C12 H22 SING N N 61 
A1AGB C12 H23 SING N N 62 
A1AGB C4  H24 SING N N 63 
A1AGB C3  H25 SING N N 64 
A1AGB C3  H26 SING N N 65 
A1AGB C1  S1  SING N N 66 
A1AGB C1  H28 SING N N 67 
A1AGB C17 H29 SING N N 68 
A1AGB C17 H30 SING N N 69 
A1AGB C20 H31 SING N N 70 
A1AGB C21 H32 SING N N 71 
A1AGB C23 H33 SING N N 72 
A1AGB C25 H34 SING N N 73 
A1AGB C25 H35 SING N N 74 
A1AGB C26 H36 SING N N 75 
A1AGB C26 H37 SING N N 76 
A1AGB S1  O7  DOUB N N 77 
A1AGB S1  O8  SING N N 78 
A1AGB S1  O9  DOUB N N 79 
A1AGB O8  H27 SING N N 80 
# 
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 
A1AGB SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O)(=O)O"                                                                                                                                                                                          
A1AGB InChI            InChI                1.06  "InChI=1S/C26H37FN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25+/m0/s1" 
A1AGB InChIKey         InChI                1.06  WUKOFKVFVKFOQQ-SCILSMOKSA-N                                                                                                                                                                                                                                          
A1AGB SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                                                 
A1AGB SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                                         
A1AGB 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)N2Cc3cccc(c3)F"                                                                                                                                                                      
A1AGB SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)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 
A1AGB "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                  
A1AGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(3-fluorophenyl)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 
A1AGB "Create component" 2024-02-29 RCSB 
A1AGB "Initial release"  2024-07-10 RCSB 
A1AGB "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGB 
_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               C1 
_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      ? 
# 
