data_A1EJZ
# 
_chem_comp.id                                    A1EJZ 
_chem_comp.name                                  "(2~{S})-6-[(~{E})-[(2~{S},3~{R},4~{R},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                     2025-01-17 
_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                     A1EJZ 
_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        9LFY 
_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 
A1EJZ N   N1  N 0 1 N N N Y Y N -4.893 15.684 28.138 6.709  -1.274 1.368  N   A1EJZ 1  
A1EJZ CA  C1  C 0 1 N N S N Y N -3.562 15.135 28.520 6.458  -0.883 -0.025 CA  A1EJZ 2  
A1EJZ C   C2  C 0 1 N N N N Y Y -3.277 15.467 29.989 7.601  -0.038 -0.524 C   A1EJZ 3  
A1EJZ O   O1  O 0 1 N N N N Y Y -2.872 14.547 30.731 8.334  0.513  0.263  O   A1EJZ 4  
A1EJZ CB  C3  C 0 1 N N N N N N -2.454 15.696 27.624 5.158  -0.080 -0.103 CB  A1EJZ 5  
A1EJZ C13 C4  C 0 1 N N R N N N -4.395 16.934 19.969 -3.106 -0.746 -0.148 C13 A1EJZ 6  
A1EJZ C14 C5  C 0 1 N N S N N N -5.011 17.548 21.237 -1.917 0.179  -0.414 C14 A1EJZ 7  
A1EJZ C15 C6  C 0 1 N N R N N N -5.139 17.281 18.680 -4.401 0.068  -0.171 C15 A1EJZ 8  
A1EJZ C16 C7  C 0 1 N N R N N N -4.512 16.632 17.445 -5.590 -0.858 0.095  C16 A1EJZ 9  
A1EJZ C17 C8  C 0 1 N N N N N N -4.252 17.172 22.467 -0.637 -0.612 -0.338 C17 A1EJZ 10 
A1EJZ C18 C9  C 0 1 N N N N N N -5.281 16.957 16.177 -6.893 -0.070 -0.051 C18 A1EJZ 11 
A1EJZ C19 C10 C 0 1 N N N N N N -7.419 18.017 21.339 -1.357 2.444  0.289  C19 A1EJZ 12 
A1EJZ C20 C11 C 0 1 N N N N N N -8.795 17.433 21.476 -1.427 3.573  1.285  C20 A1EJZ 13 
A1EJZ CG  C12 C 0 1 N N N N N N -2.463 15.206 26.178 3.980  -0.976 0.285  CG  A1EJZ 14 
A1EJZ CD  C13 C 0 1 N N N N N N -3.549 15.827 25.315 2.681  -0.172 0.207  CD  A1EJZ 15 
A1EJZ CE  C14 C 0 1 N N N N N N -3.411 15.492 23.847 1.503  -1.069 0.595  CE  A1EJZ 16 
A1EJZ N12 N2  N 0 1 N N N N N N -6.406 17.144 21.369 -1.893 1.245  0.591  N12 A1EJZ 17 
A1EJZ NZ  N3  N 0 1 N N N N N N -4.510 16.065 23.073 0.258  -0.299 0.521  NZ  A1EJZ 18 
A1EJZ O10 O2  O 0 1 N N N N N N -6.634 16.532 16.275 -7.997 -0.902 0.310  O10 A1EJZ 19 
A1EJZ O11 O3  O 0 1 N N N N N N -7.234 19.224 21.210 -0.819 2.615  -0.784 O11 A1EJZ 20 
A1EJZ O7  O4  O 0 1 N N N N N N -3.164 17.081 17.300 -5.576 -1.934 -0.846 O7  A1EJZ 21 
A1EJZ O8  O5  O 0 1 N N N N N N -4.352 15.518 20.121 -2.953 -1.362 1.132  O8  A1EJZ 22 
A1EJZ O9  O6  O 0 1 N N N N N N -5.154 18.695 18.506 -4.554 0.683  -1.452 O9  A1EJZ 23 
A1EJZ H   H1  H 0 1 N N N Y Y N -5.596 15.302 28.738 6.795  -0.462 1.962  H   A1EJZ 24 
A1EJZ H2  H2  H 0 1 N N N Y Y N -4.882 16.680 28.230 5.988  -1.894 1.706  H2  A1EJZ 25 
A1EJZ HA  H4  H 0 1 N N N N Y N -3.580 14.041 28.408 6.370  -1.777 -0.643 HA  A1EJZ 26 
A1EJZ HB2 H6  H 0 1 N N N N N N -1.487 15.420 28.069 5.212  0.766  0.582  HB2 A1EJZ 27 
A1EJZ HB3 H7  H 0 1 N N N N N N -2.552 16.792 27.611 5.017  0.285  -1.120 HB3 A1EJZ 28 
A1EJZ H8  H8  H 0 1 N N N N N N -3.368 17.318 19.878 -3.147 -1.516 -0.919 H8  A1EJZ 29 
A1EJZ H9  H9  H 0 1 N N N N N N -4.971 18.642 21.130 -2.014 0.619  -1.407 H9  A1EJZ 30 
A1EJZ H10 H10 H 0 1 N N N N N N -6.171 16.912 18.772 -4.360 0.837  0.599  H10 A1EJZ 31 
A1EJZ H11 H11 H 0 1 N N N N N N -4.523 15.541 17.587 -5.519 -1.259 1.106  H11 A1EJZ 32 
A1EJZ H12 H12 H 0 1 N N N N N N -3.485 17.830 22.849 -0.475 -1.444 -1.008 H12 A1EJZ 33 
A1EJZ H14 H14 H 0 1 N N N N N N -4.805 16.446 15.327 -6.866 0.802  0.603  H14 A1EJZ 34 
A1EJZ H15 H15 H 0 1 N N N N N N -5.257 18.044 16.011 -7.007 0.256  -1.085 H15 A1EJZ 35 
A1EJZ H16 H16 H 0 1 N N N N N N -9.542 18.240 21.440 -0.547 3.546  1.927  H16 A1EJZ 36 
A1EJZ H17 H17 H 0 1 N N N N N N -8.978 16.728 20.652 -1.460 4.524  0.754  H17 A1EJZ 37 
A1EJZ H18 H18 H 0 1 N N N N N N -8.874 16.903 22.436 -2.325 3.465  1.894  H18 A1EJZ 38 
A1EJZ HG2 H19 H 0 1 N N N N N N -2.609 14.116 26.184 3.926  -1.822 -0.400 HG2 A1EJZ 39 
A1EJZ HG3 H20 H 0 1 N N N N N N -1.488 15.443 25.728 4.121  -1.341 1.302  HG3 A1EJZ 40 
A1EJZ HD2 H21 H 0 1 N N N N N N -3.503 16.920 25.429 2.735  0.673  0.893  HD2 A1EJZ 41 
A1EJZ HD3 H22 H 0 1 N N N N N N -4.525 15.462 25.666 2.539  0.193  -0.810 HD3 A1EJZ 42 
A1EJZ HE2 H23 H 0 1 N N N N N N -3.417 14.399 23.725 1.449  -1.914 -0.090 HE2 A1EJZ 43 
A1EJZ HE3 H24 H 0 1 N N N N N N -2.459 15.897 23.474 1.644  -1.434 1.613  HE3 A1EJZ 44 
A1EJZ H25 H25 H 0 1 N N N N N N -6.614 16.173 21.487 -2.263 1.087  1.473  H25 A1EJZ 45 
A1EJZ H28 H28 H 0 1 N N N N N N -7.093 16.746 15.471 -8.857 -0.467 0.241  H28 A1EJZ 46 
A1EJZ H29 H29 H 0 1 N N N N N N -2.676 16.881 18.090 -5.636 -1.650 -1.768 H29 A1EJZ 47 
A1EJZ H30 H30 H 0 1 N N N N N N -3.890 15.299 20.922 -2.840 -0.734 1.859  H30 A1EJZ 48 
A1EJZ H31 H31 H 0 1 N N N N N N -5.542 19.104 19.270 -4.598 0.056  -2.187 H31 A1EJZ 49 
A1EJZ OXT O7  O 0 1 N Y N N Y Y -3.482 16.717 30.390 7.806  0.102  -1.843 OXT A1EJZ 50 
A1EJZ HXT H3  H 0 1 N Y N N Y Y -3.274 16.792 31.314 8.552  0.654  -2.115 HXT A1EJZ 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 
A1EJZ C18 O10 SING N N 1  
A1EJZ C18 C16 SING N N 2  
A1EJZ O7  C16 SING N N 3  
A1EJZ C16 C15 SING N N 4  
A1EJZ O9  C15 SING N N 5  
A1EJZ C15 C13 SING N N 6  
A1EJZ C13 O8  SING N N 7  
A1EJZ C13 C14 SING N N 8  
A1EJZ O11 C19 DOUB N N 9  
A1EJZ C14 N12 SING N N 10 
A1EJZ C14 C17 SING N N 11 
A1EJZ C19 N12 SING N N 12 
A1EJZ C19 C20 SING N N 13 
A1EJZ C17 NZ  DOUB N N 14 
A1EJZ NZ  CE  SING N N 15 
A1EJZ CE  CD  SING N N 16 
A1EJZ CD  CG  SING N N 17 
A1EJZ CG  CB  SING N N 18 
A1EJZ CB  CA  SING N N 19 
A1EJZ N   CA  SING N N 20 
A1EJZ CA  C   SING N N 21 
A1EJZ C   O   DOUB N N 22 
A1EJZ N   H   SING N N 23 
A1EJZ N   H2  SING N N 24 
A1EJZ CA  HA  SING N N 25 
A1EJZ CB  HB2 SING N N 26 
A1EJZ CB  HB3 SING N N 27 
A1EJZ C13 H8  SING N N 28 
A1EJZ C14 H9  SING N N 29 
A1EJZ C15 H10 SING N N 30 
A1EJZ C16 H11 SING N N 31 
A1EJZ C17 H12 SING N N 32 
A1EJZ C18 H14 SING N N 33 
A1EJZ C18 H15 SING N N 34 
A1EJZ C20 H16 SING N N 35 
A1EJZ C20 H17 SING N N 36 
A1EJZ C20 H18 SING N N 37 
A1EJZ CG  HG2 SING N N 38 
A1EJZ CG  HG3 SING N N 39 
A1EJZ CD  HD2 SING N N 40 
A1EJZ CD  HD3 SING N N 41 
A1EJZ CE  HE2 SING N N 42 
A1EJZ CE  HE3 SING N N 43 
A1EJZ N12 H25 SING N N 44 
A1EJZ O10 H28 SING N N 45 
A1EJZ O7  H29 SING N N 46 
A1EJZ O8  H30 SING N N 47 
A1EJZ O9  H31 SING N N 48 
A1EJZ C   OXT SING N N 49 
A1EJZ 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 
A1EJZ 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)/b16-6+/t9-,10-,11+,12+,13-/m0/s1" 
A1EJZ InChIKey         InChI                1.06  MFLCFYZVLUCMGR-NMFZIWDOSA-N                                                                                                                                                
A1EJZ 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"                                                                                                         
A1EJZ SMILES           CACTVS               3.385 "CC(=O)N[CH](C=NCCCC[CH](N)C(O)=O)[CH](O)[CH](O)[CH](O)CO"                                                                                                                 
A1EJZ 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"                                                                                                       
A1EJZ 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           A1EJZ 
_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~{R},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexylidene]amino]-2-azanyl-hexanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EJZ 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EJZ "Create component" 2025-01-18 PDBC 
A1EJZ "Initial release"  2025-09-24 RCSB 
# 
