data_A1IJY
# 
_chem_comp.id                                    A1IJY 
_chem_comp.name                                  "(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N3 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-03 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        461.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9GBL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IJY C11 C1  C 0 1 N N N N N N -13.880 -5.221  16.732 1.710  -1.305 2.034  C11 A1IJY 1  
A1IJY O01 O1  O 0 1 N N N N N N -11.769 -8.257  21.951 -2.955 -0.891 0.621  O01 A1IJY 2  
A1IJY C02 C2  C 0 1 N N N N N N -12.903 -7.981  22.218 -2.581 0.097  0.026  C02 A1IJY 3  
A1IJY C03 C3  C 0 1 N N S N N N -14.023 -8.110  21.199 -1.302 0.057  -0.771 C03 A1IJY 4  
A1IJY N04 N1  N 0 1 N N N N N N -13.414 -8.154  19.884 -0.702 -1.280 -0.669 N04 A1IJY 5  
A1IJY C05 C4  C 0 1 N N S N N N -12.929 -6.915  19.466 0.749  -1.224 -0.892 C05 A1IJY 6  
A1IJY C06 C5  C 0 1 N N S N N N -12.618 -6.968  17.925 1.417  -2.413 -0.198 C06 A1IJY 7  
A1IJY C07 C6  C 0 1 N N N N N N -11.110 -7.330  17.606 0.744  -3.728 -0.645 C07 A1IJY 8  
A1IJY C08 C7  C 0 1 N N N N N N -10.390 -5.909  17.743 0.720  -4.567 0.660  C08 A1IJY 9  
A1IJY C09 C8  C 0 1 N N N N N N -11.396 -4.918  17.717 0.474  -3.472 1.729  C09 A1IJY 10 
A1IJY N10 N2  N 0 1 N N N N N N -12.734 -5.737  17.454 1.245  -2.303 1.258  N10 A1IJY 11 
A1IJY C12 C9  C 0 1 Y N N N N N -13.840 -3.746  16.294 2.580  -0.258 1.452  C12 A1IJY 12 
A1IJY C13 C10 C 0 1 Y N N N N N -13.654 -2.724  17.299 3.037  0.792  2.249  C13 A1IJY 13 
A1IJY C14 C11 C 0 1 Y N N N N N -13.608 -1.358  16.956 3.847  1.767  1.707  C14 A1IJY 14 
A1IJY C15 C12 C 0 1 Y N N N N N -13.791 -1.065  15.553 4.211  1.702  0.361  C15 A1IJY 15 
A1IJY C16 C13 C 0 1 N N N N N N -13.878 0.355   14.935 5.081  2.748  -0.221 C16 A1IJY 16 
A1IJY O17 O2  O 0 1 N N N N N N -14.206 0.358   13.753 5.478  3.662  0.473  O17 A1IJY 17 
A1IJY O18 O3  O 0 1 N N N N N N -13.801 1.470   15.492 5.432  2.686  -1.520 O18 A1IJY 18 
A1IJY C19 C14 C 0 1 Y N N N N N -13.998 -2.078  14.565 3.755  0.651  -0.436 C19 A1IJY 19 
A1IJY C20 C15 C 0 1 Y N N N N N -13.995 -3.440  14.938 2.949  -0.326 0.108  C20 A1IJY 20 
A1IJY O21 O4  O 0 1 N N N N N N -14.853 -5.900  16.507 1.411  -1.261 3.211  O21 A1IJY 21 
A1IJY C22 C16 C 0 1 N N N N N N -14.004 -5.881  19.872 1.032  -1.282 -2.371 C22 A1IJY 22 
A1IJY O23 O5  O 0 1 N N N N N N -13.667 -4.877  20.580 2.135  -0.698 -2.866 O23 A1IJY 23 
A1IJY O24 O6  O 0 1 N N N N N N -15.209 -5.968  19.508 0.266  -1.853 -3.111 O24 A1IJY 24 
A1IJY C25 C17 C 0 1 N N N N N N -14.481 -9.572  21.415 -1.606 0.368  -2.238 C25 A1IJY 25 
A1IJY N26 N3  N 0 1 N N N N N N -13.265 -7.615  23.526 -3.308 1.230  0.077  N26 A1IJY 26 
A1IJY C27 C18 C 0 1 N N N N N N -14.780 -7.311  23.789 -2.971 2.498  -0.595 C27 A1IJY 27 
A1IJY C28 C19 C 0 1 N N N N N N -14.803 -6.923  25.162 -3.699 3.590  0.229  C28 A1IJY 28 
A1IJY C29 C20 C 0 1 N N N N N N -13.466 -7.336  25.870 -5.020 2.868  0.604  C29 A1IJY 29 
A1IJY C30 C21 C 0 1 N N S N N N -12.463 -7.501  24.660 -4.571 1.405  0.808  C30 A1IJY 30 
A1IJY C31 C22 C 0 1 N N N N N N -11.698 -8.800  24.992 -5.614 0.465  0.262  C31 A1IJY 31 
A1IJY O32 O7  O 0 1 N N N N N N -10.550 -8.888  25.466 -6.850 0.456  0.785  O32 A1IJY 32 
A1IJY O33 O8  O 0 1 N N N N N N -12.176 -9.946  24.822 -5.338 -0.280 -0.648 O33 A1IJY 33 
A1IJY H1  H1  H 0 1 N N N N N N -14.829 -7.372  21.321 -0.606 0.799  -0.379 H1  A1IJY 34 
A1IJY H2  H2  H 0 1 N N N N N N -14.099 -8.466  19.226 -1.142 -1.924 -1.309 H2  A1IJY 35 
A1IJY H4  H4  H 0 1 N N N N N N -11.995 -6.670  19.994 1.144  -0.295 -0.482 H4  A1IJY 36 
A1IJY H5  H5  H 0 1 N N N N N N -13.284 -7.694  17.436 2.478  -2.437 -0.445 H5  A1IJY 37 
A1IJY H6  H6  H 0 1 N N N N N N -11.003 -7.736  16.589 -0.269 -3.541 -1.002 H6  A1IJY 38 
A1IJY H7  H7  H 0 1 N N N N N N -10.710 -8.052  18.333 1.339  -4.224 -1.412 H7  A1IJY 39 
A1IJY H8  H8  H 0 1 N N N N N N -9.837  -5.858  18.693 -0.097 -5.289 0.645  H8  A1IJY 40 
A1IJY H9  H9  H 0 1 N N N N N N -9.693  -5.759  16.905 1.676  -5.064 0.823  H9  A1IJY 41 
A1IJY H10 H10 H 0 1 N N N N N N -11.213 -4.196  16.907 -0.587 -3.230 1.786  H10 A1IJY 42 
A1IJY H11 H11 H 0 1 N N N N N N -11.446 -4.386  18.678 0.840  -3.802 2.701  H11 A1IJY 43 
A1IJY H12 H12 H 0 1 N N N N N N -13.548 -3.013  18.334 2.755  0.842  3.290  H12 A1IJY 44 
A1IJY H13 H13 H 0 1 N N N N N N -13.447 -0.583  17.691 4.200  2.580  2.324  H13 A1IJY 45 
A1IJY H14 H14 H 0 1 N N N N N N -14.021 2.152   14.868 6.002  3.391  -1.855 H14 A1IJY 46 
A1IJY H15 H15 H 0 1 N N N N N N -14.157 -1.801  13.533 4.040  0.599  -1.476 H15 A1IJY 47 
A1IJY H16 H16 H 0 1 N N N N N N -14.109 -4.220  14.200 2.596  -1.139 -0.509 H16 A1IJY 48 
A1IJY H17 H17 H 0 1 N N N N N N -14.425 -4.324  20.727 2.238  -0.700 -3.828 H17 A1IJY 49 
A1IJY H18 H18 H 0 1 N N N N N N -14.966 -9.663  22.398 -2.051 1.361  -2.315 H18 A1IJY 50 
A1IJY H19 H19 H 0 1 N N N N N N -15.194 -9.853  20.626 -0.681 0.340  -2.815 H19 A1IJY 51 
A1IJY H20 H20 H 0 1 N N N N N N -13.608 -10.240 21.374 -2.302 -0.373 -2.631 H20 A1IJY 52 
A1IJY H21 H21 H 0 1 N N N N N N -15.136 -6.495  23.143 -1.894 2.664  -0.577 H21 A1IJY 53 
A1IJY H22 H22 H 0 1 N N N N N N -15.396 -8.207  23.622 -3.337 2.492  -1.622 H22 A1IJY 54 
A1IJY H23 H23 H 0 1 N N N N N N -14.926 -5.832  25.228 -3.129 3.850  1.121  H23 A1IJY 55 
A1IJY H24 H24 H 0 1 N N N N N N -15.647 -7.418  25.664 -3.895 4.473  -0.379 H24 A1IJY 56 
A1IJY H25 H25 H 0 1 N N N N N N -13.584 -8.282  26.418 -5.436 3.278  1.524  H25 A1IJY 57 
A1IJY H26 H26 H 0 1 N N N N N N -13.126 -6.552  26.562 -5.742 2.938  -0.209 H26 A1IJY 58 
A1IJY H27 H27 H 0 1 N N N N N N -11.775 -6.644  24.617 -4.416 1.210  1.869  H27 A1IJY 59 
A1IJY H28 H28 H 0 1 N N N N N N -10.323 -9.803  25.580 -7.485 -0.164 0.402  H28 A1IJY 60 
# 
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 
A1IJY O17 C16 DOUB N N 1  
A1IJY C19 C20 DOUB Y N 2  
A1IJY C19 C15 SING Y N 3  
A1IJY C16 O18 SING N N 4  
A1IJY C16 C15 SING N N 5  
A1IJY C20 C12 SING Y N 6  
A1IJY C15 C14 DOUB Y N 7  
A1IJY C12 C11 SING N N 8  
A1IJY C12 C13 DOUB Y N 9  
A1IJY O21 C11 DOUB N N 10 
A1IJY C11 N10 SING N N 11 
A1IJY C14 C13 SING Y N 12 
A1IJY N10 C09 SING N N 13 
A1IJY N10 C06 SING N N 14 
A1IJY C07 C08 SING N N 15 
A1IJY C07 C06 SING N N 16 
A1IJY C09 C08 SING N N 17 
A1IJY C06 C05 SING N N 18 
A1IJY C05 C22 SING N N 19 
A1IJY C05 N04 SING N N 20 
A1IJY O24 C22 DOUB N N 21 
A1IJY C22 O23 SING N N 22 
A1IJY N04 C03 SING N N 23 
A1IJY C03 C25 SING N N 24 
A1IJY C03 C02 SING N N 25 
A1IJY O01 C02 DOUB N N 26 
A1IJY C02 N26 SING N N 27 
A1IJY N26 C27 SING N N 28 
A1IJY N26 C30 SING N N 29 
A1IJY C27 C28 SING N N 30 
A1IJY C30 C31 SING N N 31 
A1IJY C30 C29 SING N N 32 
A1IJY O33 C31 DOUB N N 33 
A1IJY C31 O32 SING N N 34 
A1IJY C28 C29 SING N N 35 
A1IJY C03 H1  SING N N 36 
A1IJY N04 H2  SING N N 37 
A1IJY C05 H4  SING N N 38 
A1IJY C06 H5  SING N N 39 
A1IJY C07 H6  SING N N 40 
A1IJY C07 H7  SING N N 41 
A1IJY C08 H8  SING N N 42 
A1IJY C08 H9  SING N N 43 
A1IJY C09 H10 SING N N 44 
A1IJY C09 H11 SING N N 45 
A1IJY C13 H12 SING N N 46 
A1IJY C14 H13 SING N N 47 
A1IJY O18 H14 SING N N 48 
A1IJY C19 H15 SING N N 49 
A1IJY C20 H16 SING N N 50 
A1IJY O23 H17 SING N N 51 
A1IJY C25 H18 SING N N 52 
A1IJY C25 H19 SING N N 53 
A1IJY C25 H20 SING N N 54 
A1IJY C27 H21 SING N N 55 
A1IJY C27 H22 SING N N 56 
A1IJY C28 H23 SING N N 57 
A1IJY C28 H24 SING N N 58 
A1IJY C29 H25 SING N N 59 
A1IJY C29 H26 SING N N 60 
A1IJY C30 H27 SING N N 61 
A1IJY O32 H28 SING N N 62 
# 
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 
A1IJY InChI            InChI                1.06  "InChI=1S/C22H27N3O8/c1-12(18(26)25-11-3-5-16(25)21(30)31)23-17(22(32)33)15-4-2-10-24(15)19(27)13-6-8-14(9-7-13)20(28)29/h6-9,12,15-17,23H,2-5,10-11H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t12-,15-,16-,17-/m0/s1" 
A1IJY InChIKey         InChI                1.06  GJBTVPBNLBQCQT-STECZYCISA-N                                                                                                                                                                                    
A1IJY SMILES_CANONICAL CACTVS               3.385 "C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O"                                                                                                                               
A1IJY SMILES           CACTVS               3.385 "C[CH](N[CH]([CH]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[CH]3C(O)=O"                                                                                                                                     
A1IJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O"                                                                                                                              
A1IJY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IJY 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic 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 
A1IJY "Create component" 2024-08-03 PDBE 
A1IJY "Initial release"  2025-01-22 RCSB 
# 
