data_A1IJW
# 
_chem_comp.id                                    A1IJW 
_chem_comp.name                                  "(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-aminophenyl)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                               "C21 H28 N4 O6" 
_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                        432.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJW 
_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        9GBP 
_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 
A1IJW C12 C1  C 0 1 Y N N N N N 0.981  13.442 26.557 -2.683 0.906  -1.262 C12 A1IJW 1  
A1IJW O01 O1  O 0 1 N N N N N N 2.329  16.764 19.812 2.207  -1.009 -0.893 O01 A1IJW 2  
A1IJW C02 C2  C 0 1 N N N N N N 1.461  17.440 20.243 2.099  -0.158 -0.036 C02 A1IJW 3  
A1IJW C03 C3  C 0 1 N N S N N N 1.503  18.121 21.631 0.885  -0.138 0.857  C03 A1IJW 4  
A1IJW N04 N1  N 0 1 N N N N N N 2.475  17.370 22.378 -0.010 -1.244 0.491  N04 A1IJW 5  
A1IJW C05 C4  C 0 1 N N S N N N 1.966  16.013 22.764 -1.397 -0.947 0.873  C05 A1IJW 6  
A1IJW C06 C5  C 0 1 N N S N N N 2.892  15.519 23.972 -2.353 -1.743 -0.019 C06 A1IJW 7  
A1IJW C07 C6  C 0 1 N N N N N N 4.212  14.848 23.424 -2.133 -3.255 0.194  C07 A1IJW 8  
A1IJW C08 C7  C 0 1 N N N N N N 3.634  13.408 23.109 -2.290 -3.834 -1.237 C08 A1IJW 9  
A1IJW C09 C8  C 0 1 N N N N N N 2.412  13.104 23.827 -1.667 -2.707 -2.098 C09 A1IJW 10 
A1IJW N10 N2  N 0 1 N N N N N N 2.292  14.520 24.580 -2.073 -1.456 -1.433 N10 A1IJW 11 
A1IJW C11 C9  C 0 1 N N N N N N 1.746  14.604 25.938 -2.172 -0.248 -2.024 C11 A1IJW 12 
A1IJW C13 C10 C 0 1 Y N N N N N 1.246  12.894 27.833 -2.696 2.178  -1.842 C13 A1IJW 13 
A1IJW C14 C11 C 0 1 Y N N N N N 0.388  11.872 28.295 -3.174 3.253  -1.128 C14 A1IJW 14 
A1IJW C15 C12 C 0 1 Y N N N N N -0.698 11.439 27.560 -3.644 3.076  0.170  C15 A1IJW 15 
A1IJW N16 N3  N 0 1 N N N N N N -1.464 10.368 28.151 -4.126 4.164  0.889  N16 A1IJW 16 
A1IJW C17 C13 C 0 1 Y N N N N N -0.979 11.948 26.254 -3.632 1.810  0.751  C17 A1IJW 17 
A1IJW C18 C14 C 0 1 Y N N N N N -0.100 12.940 25.797 -3.160 0.730  0.041  C18 A1IJW 18 
A1IJW O19 O2  O 0 1 N N N N N N 1.840  15.681 26.409 -1.839 -0.111 -3.185 O19 A1IJW 19 
A1IJW C20 C15 C 0 1 N N N N N N 0.486  16.019 23.168 -1.615 -1.334 2.313  C20 A1IJW 20 
A1IJW O21 O3  O 0 1 N N N N N N -0.112 16.748 24.054 -2.839 -1.236 2.856  O21 A1IJW 21 
A1IJW O22 O4  O 0 1 N N N N N N -0.288 15.261 22.636 -0.688 -1.731 2.979  O22 A1IJW 22 
A1IJW C23 C16 C 0 1 N N N N N N 2.006  19.538 21.383 1.322  -0.297 2.315  C23 A1IJW 23 
A1IJW N24 N4  N 0 1 N N N N N N 0.341  17.703 19.371 3.063  0.771  0.118  N24 A1IJW 24 
A1IJW C25 C17 C 0 1 N N N N N N -0.929 18.549 19.637 3.060  1.857  1.115  C25 A1IJW 25 
A1IJW C26 C18 C 0 1 N N N N N N -1.867 18.184 18.633 3.978  2.950  0.514  C26 A1IJW 26 
A1IJW C27 C19 C 0 1 N N N N N N -0.872 17.729 17.374 5.079  2.093  -0.166 C27 A1IJW 27 
A1IJW C28 C20 C 0 1 N N S N N N 0.270  17.115 17.965 4.297  0.865  -0.677 C28 A1IJW 28 
A1IJW C29 C21 C 0 1 N N N N N N 1.522  17.569 17.236 5.126  -0.381 -0.498 C29 A1IJW 29 
A1IJW O30 O5  O 0 1 N N N N N N 2.092  16.823 16.394 4.730  -1.273 0.213  O30 A1IJW 30 
A1IJW O31 O6  O 0 1 N N N N N N 1.935  18.725 17.439 6.305  -0.499 -1.130 O31 A1IJW 31 
A1IJW H1  H1  H 0 1 N N N N N N 0.509  18.123 22.103 0.360  0.809  0.736  H1  A1IJW 32 
A1IJW H2  H2  H 0 1 N N N N N N 3.296  17.259 21.818 0.057  -1.453 -0.494 H2  A1IJW 33 
A1IJW H4  H4  H 0 1 N N N N N N 2.103  15.319 21.922 -1.588 0.119  0.750  H4  A1IJW 34 
A1IJW H5  H5  H 0 1 N N N N N N 3.140  16.368 24.626 -3.384 -1.479 0.216  H5  A1IJW 35 
A1IJW H6  H6  H 0 1 N N N N N N 5.007  14.818 24.184 -1.132 -3.449 0.581  H6  A1IJW 36 
A1IJW H7  H7  H 0 1 N N N N N N 4.587  15.350 22.520 -2.889 -3.665 0.864  H7  A1IJW 37 
A1IJW H8  H8  H 0 1 N N N N N N 3.429  13.344 22.030 -1.731 -4.764 -1.346 H8  A1IJW 38 
A1IJW H9  H9  H 0 1 N N N N N N 4.393  12.661 23.383 -3.341 -3.980 -1.486 H9  A1IJW 39 
A1IJW H10 H10 H 0 1 N N N N N N 1.563  12.908 23.155 -0.581 -2.795 -2.110 H10 A1IJW 40 
A1IJW H11 H11 H 0 1 N N N N N N 2.529  12.262 24.525 -2.063 -2.743 -3.113 H11 A1IJW 41 
A1IJW H12 H12 H 0 1 N N N N N N 2.074  13.244 28.432 -2.332 2.317  -2.849 H12 A1IJW 42 
A1IJW H13 H13 H 0 1 N N N N N N 0.587  11.415 29.253 -3.185 4.236  -1.576 H13 A1IJW 43 
A1IJW H14 H14 H 0 1 N N N N N N -1.106 10.165 29.062 -4.135 5.046  0.486  H14 A1IJW 44 
A1IJW H15 H15 H 0 1 N N N N N N -2.422 10.644 28.223 -4.453 4.041  1.794  H15 A1IJW 45 
A1IJW H16 H16 H 0 1 N N N N N N -1.809 11.594 25.661 -3.997 1.676  1.758  H16 A1IJW 46 
A1IJW H17 H17 H 0 1 N N N N N N -0.258 13.344 24.808 -3.151 -0.251 0.491  H17 A1IJW 47 
A1IJW H18 H18 H 0 1 N N N N N N -1.033 16.518 24.084 -2.915 -1.424 3.802  H18 A1IJW 48 
A1IJW H19 H19 H 0 1 N N N N N N 2.060  20.081 22.338 1.847  -1.245 2.435  H19 A1IJW 49 
A1IJW H20 H20 H 0 1 N N N N N N 3.007  19.497 20.928 1.986  0.523  2.586  H20 A1IJW 50 
A1IJW H21 H21 H 0 1 N N N N N N 1.315  20.059 20.704 0.444  -0.283 2.961  H21 A1IJW 51 
A1IJW H22 H22 H 0 1 N N N N N N -0.694 19.621 19.567 2.049  2.243  1.251  H22 A1IJW 52 
A1IJW H23 H23 H 0 1 N N N N N N -1.333 18.326 20.635 3.461  1.502  2.064  H23 A1IJW 53 
A1IJW H24 H24 H 0 1 N N N N N N -2.503 19.037 18.352 3.441  3.551  -0.221 H24 A1IJW 54 
A1IJW H25 H25 H 0 1 N N N N N N -2.501 17.348 18.964 4.400  3.580  1.297  H25 A1IJW 55 
A1IJW H26 H26 H 0 1 N N N N N N -0.570 18.611 16.790 5.535  2.632  -0.996 H26 A1IJW 56 
A1IJW H27 H27 H 0 1 N N N N N N -1.391 17.015 16.718 5.832  1.795  0.563  H27 A1IJW 57 
A1IJW H28 H28 H 0 1 N N N N N N 0.198  16.018 17.994 4.045  0.997  -1.729 H28 A1IJW 58 
A1IJW H29 H29 H 0 1 N N N N N N 2.686  18.896 16.883 6.801  -1.316 -0.984 H29 A1IJW 59 
# 
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 
A1IJW O30 C29 DOUB N N 1  
A1IJW C29 O31 SING N N 2  
A1IJW C29 C28 SING N N 3  
A1IJW C27 C28 SING N N 4  
A1IJW C27 C26 SING N N 5  
A1IJW C28 N24 SING N N 6  
A1IJW C26 C25 SING N N 7  
A1IJW N24 C25 SING N N 8  
A1IJW N24 C02 SING N N 9  
A1IJW O01 C02 DOUB N N 10 
A1IJW C02 C03 SING N N 11 
A1IJW C23 C03 SING N N 12 
A1IJW C03 N04 SING N N 13 
A1IJW N04 C05 SING N N 14 
A1IJW O22 C20 DOUB N N 15 
A1IJW C05 C20 SING N N 16 
A1IJW C05 C06 SING N N 17 
A1IJW C08 C07 SING N N 18 
A1IJW C08 C09 SING N N 19 
A1IJW C20 O21 SING N N 20 
A1IJW C07 C06 SING N N 21 
A1IJW C09 N10 SING N N 22 
A1IJW C06 N10 SING N N 23 
A1IJW N10 C11 SING N N 24 
A1IJW C18 C17 DOUB Y N 25 
A1IJW C18 C12 SING Y N 26 
A1IJW C11 O19 DOUB N N 27 
A1IJW C11 C12 SING N N 28 
A1IJW C17 C15 SING Y N 29 
A1IJW C12 C13 DOUB Y N 30 
A1IJW C15 N16 SING N N 31 
A1IJW C15 C14 DOUB Y N 32 
A1IJW C13 C14 SING Y N 33 
A1IJW C03 H1  SING N N 34 
A1IJW N04 H2  SING N N 35 
A1IJW C05 H4  SING N N 36 
A1IJW C06 H5  SING N N 37 
A1IJW C07 H6  SING N N 38 
A1IJW C07 H7  SING N N 39 
A1IJW C08 H8  SING N N 40 
A1IJW C08 H9  SING N N 41 
A1IJW C09 H10 SING N N 42 
A1IJW C09 H11 SING N N 43 
A1IJW C13 H12 SING N N 44 
A1IJW C14 H13 SING N N 45 
A1IJW N16 H14 SING N N 46 
A1IJW N16 H15 SING N N 47 
A1IJW C17 H16 SING N N 48 
A1IJW C18 H17 SING N N 49 
A1IJW O21 H18 SING N N 50 
A1IJW C23 H19 SING N N 51 
A1IJW C23 H20 SING N N 52 
A1IJW C23 H21 SING N N 53 
A1IJW C25 H22 SING N N 54 
A1IJW C25 H23 SING N N 55 
A1IJW C26 H24 SING N N 56 
A1IJW C26 H25 SING N N 57 
A1IJW C27 H26 SING N N 58 
A1IJW C27 H27 SING N N 59 
A1IJW C28 H28 SING N N 60 
A1IJW O31 H29 SING N N 61 
# 
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 
A1IJW InChI            InChI                1.06  "InChI=1S/C21H28N4O6/c1-12(18(26)25-11-3-5-16(25)20(28)29)23-17(21(30)31)15-4-2-10-24(15)19(27)13-6-8-14(22)9-7-13/h6-9,12,15-17,23H,2-5,10-11,22H2,1H3,(H,28,29)(H,30,31)/t12-,15-,16-,17-/m0/s1" 
A1IJW InChIKey         InChI                1.06  ISIYJLZCUJDFPZ-STECZYCISA-N                                                                                                                                                                        
A1IJW SMILES_CANONICAL CACTVS               3.385 "C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(N)cc2)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O"                                                                                                                        
A1IJW SMILES           CACTVS               3.385 "C[CH](N[CH]([CH]1CCCN1C(=O)c2ccc(N)cc2)C(O)=O)C(=O)N3CCC[CH]3C(O)=O"                                                                                                                              
A1IJW 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)N)C(=O)O"                                                                                                                       
A1IJW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)c3ccc(cc3)N)C(=O)O"                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IJW 
_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-aminophenyl)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 
A1IJW "Create component" 2024-08-03 PDBE 
A1IJW "Initial release"  2025-01-22 RCSB 
# 
