data_A1AGF
# 
_chem_comp.id                                    A1AGF 
_chem_comp.name                                  "(1S,2S)-2-{[N-({[(2S)-1-benzyl-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 H38 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                        582.666 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGF 
_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        9ASV 
_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 
A1AGF C10 C1  C 0 1 N N S N N N 12.185 22.083 26.925 0.881   1.112  1.019  C10 A1AGF 1  
A1AGF C33 C2  C 0 1 Y N N N N N 13.259 30.312 26.709 -9.382  0.460  -1.385 C33 A1AGF 2  
A1AGF C11 C3  C 0 1 N N N N N N 13.335 21.897 27.934 1.258   1.746  2.360  C11 A1AGF 3  
A1AGF C17 C4  C 0 1 N N S N N N 9.081  19.828 27.570 4.017   -0.605 -0.341 C17 A1AGF 4  
A1AGF C22 C5  C 0 1 N N N N N N 5.738  22.634 25.991 4.877   2.411  -3.540 C22 A1AGF 5  
A1AGF C23 C6  C 0 1 N N N N N N 6.822  21.905 26.798 5.000   0.890  -3.779 C23 A1AGF 6  
A1AGF C20 C7  C 0 1 N N N N N N 6.649  20.893 24.617 3.126   1.441  -2.361 C20 A1AGF 7  
A1AGF C31 C8  C 0 1 Y N N N N N 11.942 29.318 24.932 -7.194  -0.510 -1.330 C31 A1AGF 8  
A1AGF C25 C9  C 0 1 N N S N N N 9.359  18.440 28.175 4.867   -1.084 0.837  C25 A1AGF 9  
A1AGF C12 C10 C 0 1 N N N N N N 14.701 22.322 27.434 2.571   2.517  2.208  C12 A1AGF 10 
A1AGF C02 C11 C 0 1 N N N N N N 9.290  28.245 23.079 -4.967  -1.541 0.829  C02 A1AGF 11 
A1AGF C03 C12 C 0 1 N N N N N N 7.882  27.852 23.316 -4.616  -1.232 2.267  C03 A1AGF 12 
A1AGF C04 C13 C 0 1 N N N N N N 7.815  27.417 24.751 -5.182  0.189  2.499  C04 A1AGF 13 
A1AGF C05 C14 C 0 1 N N S N N N 9.285  27.150 25.183 -5.203  0.758  1.063  C05 A1AGF 14 
A1AGF C06 C15 C 0 1 N N N N N N 9.557  25.626 25.092 -3.914  1.533  0.783  C06 A1AGF 15 
A1AGF C08 C16 C 0 1 N N N N N N 10.997 23.921 25.790 -1.549  1.226  0.877  C08 A1AGF 16 
A1AGF C13 C17 C 0 1 N N N N N N 15.159 21.490 26.260 2.358   3.708  1.271  C13 A1AGF 17 
A1AGF C14 C18 C 0 1 N N N N N N 15.774 22.186 28.531 3.028   3.021  3.578  C14 A1AGF 18 
A1AGF C15 C19 C 0 1 N N N N N N 10.904 21.540 27.578 1.897   0.060  0.658  C15 A1AGF 19 
A1AGF C18 C20 C 0 1 N N N N N N 8.031  19.706 26.396 4.927   -0.015 -1.421 C18 A1AGF 20 
A1AGF C19 C21 C 0 1 N N S N N N 7.613  21.054 25.777 4.097   0.320  -2.661 C19 A1AGF 21 
A1AGF C30 C22 C 0 1 N N N N N N 11.515 28.067 24.198 -5.699  -0.353 -1.227 C30 A1AGF 22 
A1AGF C32 C23 C 0 1 Y N N N N N 12.830 29.200 25.994 -8.010  0.605  -1.291 C32 A1AGF 23 
A1AGF C34 C24 C 0 1 Y N N N N N 12.788 31.576 26.386 -9.937  -0.799 -1.513 C34 A1AGF 24 
A1AGF C35 C25 C 0 1 Y N N N N N 11.885 31.708 25.330 -9.121  -1.914 -1.552 C35 A1AGF 25 
A1AGF C36 C26 C 0 1 Y N N N N N 11.467 30.588 24.612 -7.749  -1.769 -1.463 C36 A1AGF 26 
A1AGF N09 N1  N 0 1 N N N N N N 11.984 23.512 26.622 -0.444  0.496  1.127  N09 A1AGF 27 
A1AGF N16 N2  N 0 1 N N N N N N 10.314 20.406 27.036 3.078   0.421  0.119  N16 A1AGF 28 
A1AGF N21 N3  N 0 1 N N N N N N 5.598  21.808 24.766 3.585   2.598  -2.868 N21 A1AGF 29 
A1AGF N29 N4  N 0 1 N N N N N N 10.084 27.816 24.162 -5.297  -0.411 0.180  N29 A1AGF 30 
A1AGF O01 O1  O 0 1 N N N N N N 9.704  28.819 22.093 -4.949  -2.647 0.332  O01 A1AGF 31 
A1AGF O07 O2  O 0 1 N N N N N N 10.830 25.259 25.581 -2.769  0.689  1.073  O07 A1AGF 32 
A1AGF O24 O3  O 0 1 N N N N N N 6.729  20.135 23.690 2.086   1.315  -1.751 O24 A1AGF 33 
A1AGF O26 O4  O 0 1 N N N N N N 8.097  17.950 28.573 4.012   -1.515 1.897  O26 A1AGF 34 
A1AGF O27 O5  O 0 1 N N N N N N 10.420 22.120 28.538 1.651   -1.112 0.851  O27 A1AGF 35 
A1AGF O28 O6  O 0 1 N N N N N N 10.249 23.127 25.225 -1.445  2.368  0.474  O28 A1AGF 36 
A1AGF H1  H1  H 0 1 N N N N N N 12.402 21.519 26.006 0.862   1.881  0.247  H1  A1AGF 37 
A1AGF H2  H2  H 0 1 N N N N N N 13.962 30.191 27.520 -10.020 1.331  -1.355 H2  A1AGF 38 
A1AGF H3  H3  H 0 1 N N N N N N 13.101 22.489 28.831 0.470   2.431  2.673  H3  A1AGF 39 
A1AGF H4  H4  H 0 1 N N N N N N 13.386 20.831 28.201 1.380   0.965  3.110  H4  A1AGF 40 
A1AGF H5  H5  H 0 1 N N N N N N 8.662  20.483 28.349 3.462   -1.447 -0.754 H5  A1AGF 41 
A1AGF H6  H6  H 0 1 N N N N N N 6.056  23.657 25.741 5.688   2.759  -2.900 H6  A1AGF 42 
A1AGF H7  H7  H 0 1 N N N N N N 4.791  22.671 26.550 4.891   2.945  -4.490 H7  A1AGF 43 
A1AGF H8  H8  H 0 1 N N N N N N 6.362  21.258 27.560 4.620   0.618  -4.764 H8  A1AGF 44 
A1AGF H9  H9  H 0 1 N N N N N N 7.488  22.631 27.287 6.031   0.558  -3.656 H9  A1AGF 45 
A1AGF H10 H10 H 0 1 N N N N N N 9.952  18.615 29.085 5.496   -0.265 1.188  H10 A1AGF 46 
A1AGF S1  S1  S 0 1 N Y N N N N 9.835  17.788 27.472 5.916   -2.465 0.305  S1  A1AGF 47 
A1AGF H12 H12 H 0 1 N N N N N N 14.652 23.376 27.124 3.333   1.858  1.790  H12 A1AGF 48 
A1AGF H13 H13 H 0 1 N N N N N N 7.211  28.707 23.143 -5.092  -1.946 2.939  H13 A1AGF 49 
A1AGF H14 H14 H 0 1 N N N N N N 7.598  27.023 22.651 -3.535  -1.238 2.406  H14 A1AGF 50 
A1AGF H15 H15 H 0 1 N N N N N N 7.372  28.210 25.371 -6.189  0.144  2.916  H15 A1AGF 51 
A1AGF H16 H16 H 0 1 N N N N N N 7.216  26.500 24.845 -4.522  0.772  3.141  H16 A1AGF 52 
A1AGF H17 H17 H 0 1 N N N N N N 9.480  27.533 26.195 -6.069  1.405  0.926  H17 A1AGF 53 
A1AGF H18 H18 H 0 1 N N N N N N 8.791  25.098 25.679 -3.890  1.831  -0.266 H18 A1AGF 54 
A1AGF H19 H19 H 0 1 N N N N N N 9.486  25.320 24.038 -3.880  2.421  1.413  H19 A1AGF 55 
A1AGF H20 H20 H 0 1 N N N N N N 16.151 21.833 25.932 3.308   4.217  1.110  H20 A1AGF 56 
A1AGF H21 H21 H 0 1 N N N N N N 15.217 20.433 26.560 1.969   3.354  0.316  H21 A1AGF 57 
A1AGF H22 H22 H 0 1 N N N N N N 14.442 21.597 25.433 1.646   4.400  1.720  H22 A1AGF 58 
A1AGF H23 H23 H 0 1 N N N N N N 15.479 22.779 29.409 3.180   2.173  4.245  H23 A1AGF 59 
A1AGF H24 H24 H 0 1 N N N N N N 15.872 21.129 28.819 3.964   3.570  3.470  H24 A1AGF 60 
A1AGF H25 H25 H 0 1 N N N N N N 16.738 22.552 28.148 2.267   3.680  3.995  H25 A1AGF 61 
A1AGF H26 H26 H 0 1 N N N N N N 7.130  19.213 26.790 5.399   0.892  -1.043 H26 A1AGF 62 
A1AGF H27 H27 H 0 1 N N N N N N 8.472  19.084 25.603 5.696   -0.742 -1.684 H27 A1AGF 63 
A1AGF H28 H28 H 0 1 N N N N N N 8.507  21.605 25.450 3.563   -0.563 -3.012 H28 A1AGF 64 
A1AGF H29 H29 H 0 1 N N N N N N 11.997 27.207 24.686 -5.210  -1.157 -1.778 H29 A1AGF 65 
A1AGF H30 H30 H 0 1 N N N N N N 11.871 28.146 23.160 -5.405  0.608  -1.650 H30 A1AGF 66 
A1AGF H31 H31 H 0 1 N N N N N N 13.195 28.222 26.270 -7.577  1.588  -1.187 H31 A1AGF 67 
A1AGF H32 H32 H 0 1 N N N N N N 13.114 32.443 26.942 -11.009 -0.912 -1.583 H32 A1AGF 68 
A1AGF H33 H33 H 0 1 N N N N N N 11.507 32.685 25.067 -9.555  -2.898 -1.651 H33 A1AGF 69 
A1AGF H34 H34 H 0 1 N N N N N N 10.767 30.707 23.798 -7.111  -2.640 -1.494 H34 A1AGF 70 
A1AGF H35 H35 H 0 1 N N N N N N 12.588 24.192 27.039 -0.526  -0.438 1.378  H35 A1AGF 71 
A1AGF H36 H36 H 0 1 N N N N N N 10.749 19.967 26.250 3.307   1.360  0.036  H36 A1AGF 72 
A1AGF H37 H37 H 0 1 N N N N N N 4.840  21.895 24.120 3.122   3.448  -2.800 H37 A1AGF 73 
A1AGF H38 H38 H 0 1 N N N N N N 8.199  17.088 28.958 3.422   -0.826 2.232  H38 A1AGF 74 
A1AGF O2  O7  O 0 1 N Y N N N N ?      ?      ?      6.921   -1.834 -0.648 O2  A1AGF 75 
A1AGF O3  O8  O 0 1 N Y N N N N ?      ?      ?      6.707   -2.936 1.387  O3  A1AGF 76 
A1AGF O1  O9  O 0 1 N Y N N N N ?      ?      ?      5.178   -3.366 -0.510 O1  A1AGF 77 
A1AGF H11 H11 H 0 1 N N N N N N ?      ?      ?      7.557   -2.460 -1.020 H11 A1AGF 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 
A1AGF O01 C02 DOUB N N 1  
A1AGF C02 C03 SING N N 2  
A1AGF C02 N29 SING N N 3  
A1AGF C03 C04 SING N N 4  
A1AGF O24 C20 DOUB N N 5  
A1AGF N29 C30 SING N N 6  
A1AGF N29 C05 SING N N 7  
A1AGF C30 C31 SING N N 8  
A1AGF C36 C31 DOUB Y N 9  
A1AGF C36 C35 SING Y N 10 
A1AGF C20 N21 SING N N 11 
A1AGF C20 C19 SING N N 12 
A1AGF C04 C05 SING N N 13 
A1AGF N21 C22 SING N N 14 
A1AGF C31 C32 SING Y N 15 
A1AGF C06 C05 SING N N 16 
A1AGF C06 O07 SING N N 17 
A1AGF O28 C08 DOUB N N 18 
A1AGF C35 C34 DOUB Y N 19 
A1AGF O07 C08 SING N N 20 
A1AGF C19 C18 SING N N 21 
A1AGF C19 C23 SING N N 22 
A1AGF C08 N09 SING N N 23 
A1AGF C22 C23 SING N N 24 
A1AGF C32 C33 DOUB Y N 25 
A1AGF C13 C12 SING N N 26 
A1AGF C34 C33 SING Y N 27 
A1AGF C18 C17 SING N N 28 
A1AGF N09 C10 SING N N 29 
A1AGF C10 C15 SING N N 30 
A1AGF C10 C11 SING N N 31 
A1AGF N16 C17 SING N N 32 
A1AGF N16 C15 SING N N 33 
A1AGF C12 C11 SING N N 34 
A1AGF C12 C14 SING N N 35 
A1AGF C17 C25 SING N N 36 
A1AGF C15 O27 DOUB N N 37 
A1AGF C25 O26 SING N N 38 
A1AGF C10 H1  SING N N 39 
A1AGF C33 H2  SING N N 40 
A1AGF C11 H3  SING N N 41 
A1AGF C11 H4  SING N N 42 
A1AGF C17 H5  SING N N 43 
A1AGF C22 H6  SING N N 44 
A1AGF C22 H7  SING N N 45 
A1AGF C23 H8  SING N N 46 
A1AGF C23 H9  SING N N 47 
A1AGF C25 H10 SING N N 48 
A1AGF C25 S1  SING N N 49 
A1AGF C12 H12 SING N N 50 
A1AGF C03 H13 SING N N 51 
A1AGF C03 H14 SING N N 52 
A1AGF C04 H15 SING N N 53 
A1AGF C04 H16 SING N N 54 
A1AGF C05 H17 SING N N 55 
A1AGF C06 H18 SING N N 56 
A1AGF C06 H19 SING N N 57 
A1AGF C13 H20 SING N N 58 
A1AGF C13 H21 SING N N 59 
A1AGF C13 H22 SING N N 60 
A1AGF C14 H23 SING N N 61 
A1AGF C14 H24 SING N N 62 
A1AGF C14 H25 SING N N 63 
A1AGF C18 H26 SING N N 64 
A1AGF C18 H27 SING N N 65 
A1AGF C19 H28 SING N N 66 
A1AGF C30 H29 SING N N 67 
A1AGF C30 H30 SING N N 68 
A1AGF C32 H31 SING N N 69 
A1AGF C34 H32 SING N N 70 
A1AGF C35 H33 SING N N 71 
A1AGF C36 H34 SING N N 72 
A1AGF N09 H35 SING N N 73 
A1AGF N16 H36 SING N N 74 
A1AGF N21 H37 SING N N 75 
A1AGF O26 H38 SING N N 76 
A1AGF S1  O2  SING N N 77 
A1AGF S1  O3  DOUB N N 78 
A1AGF S1  O1  DOUB N N 79 
A1AGF O2  H11 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 
A1AGF SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1ccccc1)C(O)S(=O)(=O)O"                                                                                                                                                                             
A1AGF InChI            InChI                1.06  "InChI=1S/C26H38N4O9S/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/h3-7,16,18-21,25,34H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19-,20-,21-,25-/m0/s1" 
A1AGF InChIKey         InChI                1.06  AUDFKQBBLRSAHE-SQDATOHTSA-N                                                                                                                                                                                                                          
A1AGF 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"                                                                                                                                                   
A1AGF 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"                                                                                                                                                            
A1AGF 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"                                                                                                                                                         
A1AGF 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 
A1AGF "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                        
A1AGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-4-methyl-2-[[(2~{S})-5-oxidanylidene-1-(phenylmethyl)pyrrolidin-2-yl]methoxycarbonylamino]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 
A1AGF "Create component" 2024-02-29 RCSB 
A1AGF "Initial release"  2024-07-10 RCSB 
A1AGF "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGF 
_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      ? 
# 
