data_A1EJ1
# 
_chem_comp.id                                    A1EJ1 
_chem_comp.name                                  "(2~{S})-6-[(~{E})-[(2~{S},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexylidene]amino]-2-azanyl-hexanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H27 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-18 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        349.380 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ1 
_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        9LFQ 
_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 
A1EJ1 N   N1  N 0 1 N N N Y Y N -2.100  13.303 75.960 6.682  1.195  -1.470 N   A1EJ1 1  
A1EJ1 CA  C1  C 0 1 N N S N Y N -1.018  12.680 75.147 6.460  0.877  -0.053 CA  A1EJ1 2  
A1EJ1 C   C2  C 0 1 N N N N Y Y 0.330   12.860 75.858 7.610  0.051  0.463  C   A1EJ1 3  
A1EJ1 CB  C3  C 0 1 N N N N N N -0.966  13.270 73.735 5.158  0.086  0.094  CB  A1EJ1 4  
A1EJ1 O   O1  O 0 1 N N N N Y Y 0.915   11.814 76.230 8.322  -0.544 -0.312 OXT A1EJ1 5  
A1EJ1 C13 C4  C 0 1 N N S N N N -7.114  16.423 71.037 -1.909 -0.112 0.576  C13 A1EJ1 6  
A1EJ1 C14 C5  C 0 1 N N R N N N -7.844  16.478 69.685 -3.099 0.807  0.290  C14 A1EJ1 7  
A1EJ1 C15 C6  C 0 1 N N S N N N -8.872  17.603 69.555 -4.402 0.029  0.481  C15 A1EJ1 8  
A1EJ1 C16 C7  C 0 1 N N N N N N -5.891  15.559 70.976 -0.627 0.667  0.431  C16 A1EJ1 9  
A1EJ1 C17 C8  C 0 1 N N R N N N -9.430  17.722 68.135 -5.586 0.909  0.076  C17 A1EJ1 10 
A1EJ1 C18 C9  C 0 1 N N N N N N -9.007  19.008 67.444 -6.889 0.131  0.267  C18 A1EJ1 11 
A1EJ1 C19 C10 C 0 1 N N N N N N -8.397  16.713 73.113 -1.383 -2.414 -0.022 C19 A1EJ1 12 
A1EJ1 C20 C11 C 0 1 N N N N N N -9.317  16.064 74.106 -1.487 -3.593 -0.956 C20 A1EJ1 13 
A1EJ1 CG  C12 C 0 1 N N N N N N -2.244  13.102 72.922 3.977  0.969  -0.312 C22 A1EJ1 14 
A1EJ1 CD  C13 C 0 1 N N N N N N -3.140  14.324 72.956 2.675  0.179  -0.165 C23 A1EJ1 15 
A1EJ1 CE  C14 C 0 1 N N N N N N -4.359  14.199 72.072 1.494  1.062  -0.572 C24 A1EJ1 16 
A1EJ1 N12 N2  N 0 1 N N N N N N -8.002  15.945 72.089 -1.913 -1.227 -0.375 N12 A1EJ1 17 
A1EJ1 NZ  N3  N 0 1 N N N N N N -5.073  15.469 71.984 0.247  0.305  -0.431 N21 A1EJ1 18 
A1EJ1 O10 O2  O 0 1 N N N N N N -9.473  20.154 68.144 -7.984 0.908  -0.220 O10 A1EJ1 19 
A1EJ1 O11 O3  O 0 1 N N N N N N -8.032  17.880 73.231 -0.820 -2.534 1.046  O11 A1EJ1 20 
A1EJ1 O7  O4  O 0 1 N N N N N N -8.972  16.616 67.357 -5.608 2.083  0.890  O7  A1EJ1 21 
A1EJ1 O8  O5  O 0 1 N N N N N N -8.487  15.226 69.466 -3.021 1.282  -1.056 O8  A1EJ1 22 
A1EJ1 O9  O6  O 0 1 N N N N N N -9.950  17.365 70.454 -4.380 -1.145 -0.333 O9  A1EJ1 23 
A1EJ1 H   H1  H 0 1 N N N Y Y N -2.107  12.897 76.874 6.750  0.354  -2.023 H1  A1EJ1 24 
A1EJ1 H2  H2  H 0 1 N N N Y Y N -1.937  14.287 76.034 5.957  1.802  -1.822 H2  A1EJ1 25 
A1EJ1 HA  H4  H 0 1 N N N N Y N -1.218  11.602 75.061 6.391  1.801  0.521  H4  A1EJ1 26 
A1EJ1 HB2 H6  H 0 1 N N N N N N -0.147  12.779 73.189 5.193  -0.793 -0.549 H6  A1EJ1 27 
A1EJ1 HB3 H7  H 0 1 N N N N N N -0.755  14.346 73.822 5.038  -0.226 1.132  H7  A1EJ1 28 
A1EJ1 H8  H8  H 0 1 N N N N N N -6.796  17.447 71.285 -1.986 -0.500 1.592  H8  A1EJ1 29 
A1EJ1 H9  H9  H 0 1 N N N N N N -7.084  16.630 68.905 -3.077 1.654  0.975  H9  A1EJ1 30 
A1EJ1 H10 H10 H 0 1 N N N N N N -8.379  18.552 69.812 -4.503 -0.257 1.528  H10 A1EJ1 31 
A1EJ1 H11 H11 H 0 1 N N N N N N -5.684  14.999 70.076 -0.446 1.530  1.054  H11 A1EJ1 32 
A1EJ1 H13 H13 H 0 1 N N N N N N -10.528 17.704 68.193 -5.484 1.195  -0.971 H13 A1EJ1 33 
A1EJ1 H14 H14 H 0 1 N N N N N N -7.909  19.042 67.394 -6.836 -0.808 -0.284 H14 A1EJ1 34 
A1EJ1 H15 H15 H 0 1 N N N N N N -9.421  19.019 66.425 -7.035 -0.078 1.327  H15 A1EJ1 35 
A1EJ1 H16 H16 H 0 1 N N N N N N -9.575  16.787 74.894 -1.004 -4.459 -0.503 H16 A1EJ1 36 
A1EJ1 H17 H17 H 0 1 N N N N N N -10.234 15.735 73.595 -2.538 -3.818 -1.140 H17 A1EJ1 37 
A1EJ1 H18 H18 H 0 1 N N N N N N -8.816  15.194 74.556 -0.996 -3.354 -1.899 H18 A1EJ1 38 
A1EJ1 HG2 H19 H 0 1 N N N N N N -2.805  12.246 73.326 3.943  1.849  0.331  H19 A1EJ1 39 
A1EJ1 HG3 H20 H 0 1 N N N N N N -1.969  12.900 71.876 4.097  1.282  -1.349 H20 A1EJ1 40 
A1EJ1 HD2 H21 H 0 1 N N N N N N -2.556  15.194 72.623 2.710  -0.701 -0.808 H21 A1EJ1 41 
A1EJ1 HD3 H22 H 0 1 N N N N N N -3.475  14.482 73.992 2.555  -0.133 0.872  H22 A1EJ1 42 
A1EJ1 HE2 H23 H 0 1 N N N N N N -5.031  13.436 72.492 1.459  1.942  0.071  H23 A1EJ1 43 
A1EJ1 HE3 H24 H 0 1 N N N N N N -4.043  13.893 71.064 1.614  1.375  -1.609 H24 A1EJ1 44 
A1EJ1 H25 H25 H 0 1 N N N N N N -8.331  15.002 72.044 -2.299 -1.110 -1.257 H25 A1EJ1 45 
A1EJ1 H28 H28 H 0 1 N N N N N N -9.193  20.939 67.688 -8.844 0.476  -0.130 H28 A1EJ1 46 
A1EJ1 H29 H29 H 0 1 N N N N N N -9.230  15.804 67.778 -5.697 1.904  1.836  H29 A1EJ1 47 
A1EJ1 H30 H30 H 0 1 N N N N N N -7.851  14.525 69.546 -3.114 0.589  -1.724 H30 A1EJ1 48 
A1EJ1 H31 H31 H 0 1 N N N N N N -9.614  17.289 71.339 -4.291 -0.966 -1.279 H31 A1EJ1 49 
A1EJ1 OXT O7  O 0 1 N Y N N Y Y 0.454   13.881 76.698 7.844  -0.024 1.782  O1  A1EJ1 50 
A1EJ1 HXT H3  H 0 1 N Y N N Y Y 0.979   13.616 77.444 8.594  -0.566 2.065  H3  A1EJ1 51 
# 
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 
A1EJ1 O7  C17 SING N N 1  
A1EJ1 C18 C17 SING N N 2  
A1EJ1 C18 O10 SING N N 3  
A1EJ1 C17 C15 SING N N 4  
A1EJ1 O8  C14 SING N N 5  
A1EJ1 C15 C14 SING N N 6  
A1EJ1 C15 O9  SING N N 7  
A1EJ1 C14 C13 SING N N 8  
A1EJ1 C16 C13 SING N N 9  
A1EJ1 C16 NZ  DOUB N N 10 
A1EJ1 C13 N12 SING N N 11 
A1EJ1 NZ  CE  SING N N 12 
A1EJ1 CE  CD  SING N N 13 
A1EJ1 N12 C19 SING N N 14 
A1EJ1 CG  CD  SING N N 15 
A1EJ1 CG  CB  SING N N 16 
A1EJ1 C19 O11 DOUB N N 17 
A1EJ1 C19 C20 SING N N 18 
A1EJ1 CB  CA  SING N N 19 
A1EJ1 CA  C   SING N N 20 
A1EJ1 CA  N   SING N N 21 
A1EJ1 C   O   DOUB N N 22 
A1EJ1 N   H   SING N N 23 
A1EJ1 N   H2  SING N N 24 
A1EJ1 CA  HA  SING N N 25 
A1EJ1 CB  HB2 SING N N 26 
A1EJ1 CB  HB3 SING N N 27 
A1EJ1 C13 H8  SING N N 28 
A1EJ1 C14 H9  SING N N 29 
A1EJ1 C15 H10 SING N N 30 
A1EJ1 C16 H11 SING N N 31 
A1EJ1 C17 H13 SING N N 32 
A1EJ1 C18 H14 SING N N 33 
A1EJ1 C18 H15 SING N N 34 
A1EJ1 C20 H16 SING N N 35 
A1EJ1 C20 H17 SING N N 36 
A1EJ1 C20 H18 SING N N 37 
A1EJ1 CG  HG2 SING N N 38 
A1EJ1 CG  HG3 SING N N 39 
A1EJ1 CD  HD2 SING N N 40 
A1EJ1 CD  HD3 SING N N 41 
A1EJ1 CE  HE2 SING N N 42 
A1EJ1 CE  HE3 SING N N 43 
A1EJ1 N12 H25 SING N N 44 
A1EJ1 O10 H28 SING N N 45 
A1EJ1 O7  H29 SING N N 46 
A1EJ1 O8  H30 SING N N 47 
A1EJ1 O9  H31 SING N N 48 
A1EJ1 C   OXT SING N N 49 
A1EJ1 OXT HXT SING N N 50 
# 
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 
A1EJ1 InChI            InChI                1.06  "InChI=1S/C14H27N3O7/c1-8(19)17-10(12(21)13(22)11(20)7-18)6-16-5-3-2-4-9(15)14(23)24/h6,9-13,18,20-22H,2-5,7,15H2,1H3,(H,17,19)(H,23,24)/t9-,10-,11+,12+,13+/m0/s1" 
A1EJ1 InChIKey         InChI                1.06  MFLCFYZVLUCMGR-KIJLLGNVSA-N                                                                                                                                         
A1EJ1 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](C=NCCCC[C@H](N)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO"                                                                                                   
A1EJ1 SMILES           CACTVS               3.385 "CC(=O)N[CH](C=NCCCC[CH](N)C(O)=O)[CH](O)[CH](O)[CH](O)CO"                                                                                                          
A1EJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](/C=N/CCCC[C@@H](C(=O)O)N)[C@H]([C@@H]([C@@H](CO)O)O)O"                                                                                               
A1EJ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(C=NCCCCC(C(=O)O)N)C(C(C(CO)O)O)O"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ1 
_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})-6-[(~{E})-[(2~{S},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexylidene]amino]-2-azanyl-hexanoic 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 
A1EJ1 "Create component" 2025-01-18 PDBC 
A1EJ1 "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EJ1 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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      ? 
# 
