data_A1ER5
# 
_chem_comp.id                                    A1ER5 
_chem_comp.name                                  "(2~{S})-2-azanyl-4-oxidanylidene-4-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]oxy-butanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C13 H15 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-20 
_chem_comp.pdbx_modified_date                    2026-01-02 
_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                        281.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ER5 
_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        9U5W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ER5 OAJ O1  O 0 1 N N N N N N -4.394 -0.558 0.629  0.455  3.265  0.874  OAJ A1ER5 1  
A1ER5 CAI C1  C 0 1 N N N N N N -3.344 -0.112 0.083  1.323  2.808  0.169  CAI A1ER5 2  
A1ER5 OAK O2  O 0 1 N N N N N N -2.455 0.435  0.794  2.200  3.628  -0.433 OAK A1ER5 3  
A1ER5 CAH C2  C 0 1 N N R N N N -3.144 -0.226 -1.421 1.426  1.318  -0.031 CAH A1ER5 4  
A1ER5 CAG C3  C 0 1 N N N N N N -1.747 -0.743 -1.717 2.738  0.812  0.571  CAG A1ER5 5  
A1ER5 CAA C4  C 0 1 Y N N N N N -1.312 -0.617 -3.162 2.899  -0.655 0.265  CAA A1ER5 6  
A1ER5 CAB C5  C 0 1 Y N N N N N -1.973 0.238  -4.029 3.544  -1.053 -0.891 CAB A1ER5 7  
A1ER5 CAC C6  C 0 1 Y N N N N N -1.561 0.346  -5.351 3.691  -2.398 -1.172 CAC A1ER5 8  
A1ER5 CAD C7  C 0 1 Y N N N N N -0.480 -0.398 -5.807 3.192  -3.346 -0.297 CAD A1ER5 9  
A1ER5 CAE C8  C 0 1 Y N N N N N 0.187  -1.252 -4.939 2.548  -2.947 0.859  CAE A1ER5 10 
A1ER5 CAF C9  C 0 1 Y N N N N N -0.232 -1.351 -3.619 2.406  -1.602 1.143  CAF A1ER5 11 
A1ER5 N   N1  N 0 1 N N N Y Y N -8.397 -1.907 -1.727 -3.576 1.077  -0.871 N   A1ER5 12 
A1ER5 CA  C10 C 0 1 N N S N Y N -7.234 -1.162 -1.243 -3.128 -0.278 -0.523 CA  A1ER5 13 
A1ER5 C   C11 C 0 1 N N N N Y Y -7.624 -0.280 -0.042 -4.282 -1.057 0.051  C   A1ER5 14 
A1ER5 O   O3  O 0 1 N N N N Y Y -8.209 -0.788 0.910  -5.244 -0.475 0.495  O   A1ER5 15 
A1ER5 CB  C12 C 0 1 N N N N N N -6.625 -0.349 -2.394 -2.005 -0.192 0.513  CB  A1ER5 16 
A1ER5 CG  C13 C 0 1 N N N N N N -5.244 0.196  -2.071 -0.804 0.480  -0.102 CG  A1ER5 17 
A1ER5 OD1 O4  O 0 1 N N N N N N -5.150 1.394  -1.746 -0.843 0.852  -1.251 OD1 A1ER5 18 
A1ER5 OD2 O5  O 0 1 N N N N N N -4.251 -0.562 -2.146 0.308  0.664  0.627  OD2 A1ER5 19 
A1ER5 H1  H1  H 0 1 N N N N N N -2.729 0.430  1.704  2.096  4.576  -0.273 H1  A1ER5 20 
A1ER5 H10 H2  H 0 1 N N N N N N -3.022 0.835  -1.685 1.403  1.092  -1.097 H10 A1ER5 21 
A1ER5 H3  H3  H 0 1 N N N N N N -1.711 -1.807 -1.441 3.572  1.367  0.141  H3  A1ER5 22 
A1ER5 H4  H4  H 0 1 N N N N N N -1.036 -0.179 -1.096 2.723  0.959  1.651  H4  A1ER5 23 
A1ER5 H5  H5  H 0 1 N N N N N N -2.810 0.822  -3.676 3.933  -0.313 -1.574 H5  A1ER5 24 
A1ER5 H6  H6  H 0 1 N N N N N N -2.082 1.009  -6.026 4.194  -2.710 -2.075 H6  A1ER5 25 
A1ER5 H7  H7  H 0 1 N N N N N N -0.159 -0.312 -6.835 3.306  -4.397 -0.516 H7  A1ER5 26 
A1ER5 H8  H8  H 0 1 N N N N N N 1.026  -1.835 -5.288 2.158  -3.687 1.543  H8  A1ER5 27 
A1ER5 H9  H9  H 0 1 N N N N N N 0.291  -2.009 -2.941 1.902  -1.291 2.046  H9  A1ER5 28 
A1ER5 H   H10 H 0 1 N N N Y Y N -8.791 -2.435 -0.975 -4.273 1.051  -1.601 H   A1ER5 29 
A1ER5 H2  H11 H 0 1 N N N Y Y N -9.080 -1.267 -2.079 -3.923 1.564  -0.058 H2  A1ER5 30 
A1ER5 HA  H13 H 0 1 N N N N Y N -6.474 -1.879 -0.899 -2.759 -0.779 -1.418 HA  A1ER5 31 
A1ER5 HB2 H15 H 0 1 N N N N N N -7.292 0.497  -2.617 -2.345 0.387  1.371  HB2 A1ER5 32 
A1ER5 HB3 H16 H 0 1 N N N N N N -6.547 -0.998 -3.279 -1.733 -1.197 0.837  HB3 A1ER5 33 
A1ER5 OXT O6  O 0 1 N N N N Y Y -7.341 1.023  -0.083 -4.243 -2.399 0.070  OXT A1ER5 34 
A1ER5 HXT H12 H 0 1 N N N N Y Y -7.658 1.441  0.709  -5.008 -2.855 0.448  HXT A1ER5 35 
# 
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 
A1ER5 CAD CAC DOUB Y N 1  
A1ER5 CAD CAE SING Y N 2  
A1ER5 CAC CAB SING Y N 3  
A1ER5 CAE CAF DOUB Y N 4  
A1ER5 CAB CAA DOUB Y N 5  
A1ER5 CAF CAA SING Y N 6  
A1ER5 CAA CAG SING N N 7  
A1ER5 CB  CG  SING N N 8  
A1ER5 CB  CA  SING N N 9  
A1ER5 OD2 CG  SING N N 10 
A1ER5 OD2 CAH SING N N 11 
A1ER5 CG  OD1 DOUB N N 12 
A1ER5 N   CA  SING N N 13 
A1ER5 CAG CAH SING N N 14 
A1ER5 CAH CAI SING N N 15 
A1ER5 CA  C   SING N N 16 
A1ER5 C   O   DOUB N N 17 
A1ER5 CAI OAJ DOUB N N 18 
A1ER5 CAI OAK SING N N 19 
A1ER5 OAK H1  SING N N 20 
A1ER5 CAH H10 SING N N 21 
A1ER5 CAG H3  SING N N 22 
A1ER5 CAG H4  SING N N 23 
A1ER5 CAB H5  SING N N 24 
A1ER5 CAC H6  SING N N 25 
A1ER5 CAD H7  SING N N 26 
A1ER5 CAE H8  SING N N 27 
A1ER5 CAF H9  SING N N 28 
A1ER5 N   H   SING N N 29 
A1ER5 N   H2  SING N N 30 
A1ER5 CA  HA  SING N N 31 
A1ER5 CB  HB2 SING N N 32 
A1ER5 CB  HB3 SING N N 33 
A1ER5 C   OXT SING N N 34 
A1ER5 OXT HXT SING N N 35 
# 
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 
A1ER5 InChI            InChI                1.06  "InChI=1S/C13H15NO6/c14-9(12(16)17)7-11(15)20-10(13(18)19)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,16,17)(H,18,19)/t9-,10+/m0/s1" 
A1ER5 InChIKey         InChI                1.06  ZOCLFNQPTBJIJH-VHSXEESVSA-N                                                                                                     
A1ER5 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CC(=O)O[C@H](Cc1ccccc1)C(O)=O)C(O)=O"                                                                                  
A1ER5 SMILES           CACTVS               3.385 "N[CH](CC(=O)O[CH](Cc1ccccc1)C(O)=O)C(O)=O"                                                                                     
A1ER5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@H](C(=O)O)OC(=O)C[C@@H](C(=O)O)N"                                                                                
A1ER5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)O)OC(=O)CC(C(=O)O)N"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1ER5 
_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})-2-azanyl-4-oxidanylidene-4-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]oxy-butanoic 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 
A1ER5 "Create component"         2025-06-20 PDBC 
A1ER5 "Modify component atom id" 2025-12-30 PDBC 
A1ER5 "Initial release"          2026-01-07 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ER5 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               "3-Phenyllactic acid" 
_pdbx_chem_comp_pcm.category                           "Named protein 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               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
