data_A1EJ4
# 
_chem_comp.id                                    A1EJ4 
_chem_comp.name                                  "(2~{S})-6-[(~{E})-2-acetamidoethylideneamino]-2-azanyl-hexanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H19 N3 O3" 
_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                        229.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ4 
_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 
A1EJ4 N   N1  N 0 1 N N N Y Y N -10.087 20.019 -14.626 4.823  1.416  -0.044 N   A1EJ4 1  
A1EJ4 CA  C1  C 0 1 N N S N Y N -9.297  19.468 -13.492 4.314  0.112  0.401  CA  A1EJ4 2  
A1EJ4 C   C2  C 0 1 N N N N Y Y -10.077 19.574 -12.172 5.248  -0.976 -0.061 C   A1EJ4 3  
A1EJ4 CB  C3  C 0 1 N N N N N N -7.916  20.109 -13.375 2.924  -0.123 -0.193 CB  A1EJ4 4  
A1EJ4 O   O1  O 0 1 N N N N Y Y -10.238 18.522 -11.558 6.013  -0.769 -0.973 OXT A1EJ4 5  
A1EJ4 C10 C4  C 0 1 N N N N N N -6.650  23.823 -20.694 -5.753 -0.891 -0.124 C10 A1EJ4 6  
A1EJ4 C11 C5  C 0 1 N N N N N N -7.546  23.292 -21.768 -6.223 -2.278 0.231  C11 A1EJ4 7  
A1EJ4 C12 C6  C 0 1 N N N N N N -4.756  22.232 -18.061 -2.720 1.119  0.535  C12 A1EJ4 8  
A1EJ4 CG  C7  C 0 1 N N N N N N -7.017  19.862 -14.576 1.946  0.908  0.374  C14 A1EJ4 9  
A1EJ4 CD  C8  C 0 1 N N N N N N -6.880  21.062 -15.466 0.556  0.674  -0.220 C15 A1EJ4 10 
A1EJ4 CE  C9  C 0 1 N N N N N N -5.713  20.989 -16.376 -0.422 1.705  0.347  C16 A1EJ4 11 
A1EJ4 C9  C10 C 0 1 N N N N N N -4.870  23.293 -19.100 -4.089 0.888  -0.050 C9  A1EJ4 12 
A1EJ4 NZ  N2  N 0 1 N N N N N N -5.619  22.212 -17.162 -1.753 1.480  -0.222 N13 A1EJ4 13 
A1EJ4 N8  N3  N 0 1 N N N N N N -5.811  22.947 -20.150 -4.546 -0.461 0.295  N8  A1EJ4 14 
A1EJ4 O7  O2  O 0 1 N N N N N N -6.683  24.998 -20.346 -6.460 -0.162 -0.787 O7  A1EJ4 15 
A1EJ4 OXT O3  O 0 1 N Y N N Y Y -10.478 20.745 -11.869 5.231  -2.176 0.540  O1  A1EJ4 16 
A1EJ4 H   H1  H 0 1 N N N Y Y N -10.980 19.569 -14.661 4.891  1.454  -1.050 H1  A1EJ4 17 
A1EJ4 H2  H2  H 0 1 N N N Y Y N -10.214 21.002 -14.497 4.249  2.168  0.308  H2  A1EJ4 18 
A1EJ4 HA  H4  H 0 1 N N N N Y N -9.140  18.397 -13.687 4.251  0.098  1.490  H4  A1EJ4 19 
A1EJ4 HB2 H5  H 0 1 N N N N N N -7.420  19.702 -12.482 2.970  -0.022 -1.277 H5  A1EJ4 20 
A1EJ4 HB3 H6  H 0 1 N N N N N N -8.047  21.195 -13.258 2.583  -1.126 0.064  H6  A1EJ4 21 
A1EJ4 H7  H7  H 0 1 N N N N N N -8.185  24.103 -22.148 -5.908 -2.978 -0.543 H7  A1EJ4 22 
A1EJ4 H8  H8  H 0 1 N N N N N N -6.935  22.891 -22.590 -5.792 -2.574 1.187  H8  A1EJ4 23 
A1EJ4 H9  H9  H 0 1 N N N N N N -8.177  22.491 -21.356 -7.311 -2.284 0.305  H9  A1EJ4 24 
A1EJ4 H10 H10 H 0 1 N N N N N N -3.956  21.507 -18.086 -2.554 0.980  1.593  H10 A1EJ4 25 
A1EJ4 HG2 H11 H 0 1 N N N N N N -7.440  19.035 -15.166 1.899  0.807  1.459  H11 A1EJ4 26 
A1EJ4 HG3 H12 H 0 1 N N N N N N -6.018  19.580 -14.213 2.286  1.911  0.117  H12 A1EJ4 27 
A1EJ4 HD2 H13 H 0 1 N N N N N N -6.773  21.955 -14.833 0.602  0.775  -1.304 H13 A1EJ4 28 
A1EJ4 HD3 H14 H 0 1 N N N N N N -7.792  21.151 -16.075 0.215  -0.329 0.037  H14 A1EJ4 29 
A1EJ4 HE2 H15 H 0 1 N N N N N N -5.831  20.129 -17.052 -0.468 1.603  1.432  H15 A1EJ4 30 
A1EJ4 HE3 H16 H 0 1 N N N N N N -4.795  20.866 -15.783 -0.082 2.708  0.090  H16 A1EJ4 31 
A1EJ4 H17 H17 H 0 1 N N N N N N -3.880  23.451 -19.552 -4.786 1.622  0.354  H17 A1EJ4 32 
A1EJ4 H18 H18 H 0 1 N N N N N N -5.206  24.223 -18.618 -4.043 0.989  -1.135 H18 A1EJ4 33 
A1EJ4 H19 H19 H 0 1 N N N N N N -5.829  22.003 -20.480 -3.981 -1.043 0.825  H19 A1EJ4 34 
A1EJ4 HXT H20 H 0 1 N Y N N Y Y -10.955 20.714 -11.048 5.848  -2.843 0.209  H20 A1EJ4 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 
A1EJ4 C11 C10 SING N N 1  
A1EJ4 C10 O7  DOUB N N 2  
A1EJ4 C10 N8  SING N N 3  
A1EJ4 N8  C9  SING N N 4  
A1EJ4 C9  C12 SING N N 5  
A1EJ4 C12 NZ  DOUB N N 6  
A1EJ4 NZ  CE  SING N N 7  
A1EJ4 CE  CD  SING N N 8  
A1EJ4 CD  CG  SING N N 9  
A1EJ4 N   CA  SING N N 10 
A1EJ4 CG  CB  SING N N 11 
A1EJ4 CA  CB  SING N N 12 
A1EJ4 CA  C   SING N N 13 
A1EJ4 C   O   DOUB N N 14 
A1EJ4 C   OXT SING N N 15 
A1EJ4 N   H   SING N N 16 
A1EJ4 N   H2  SING N N 17 
A1EJ4 CA  HA  SING N N 18 
A1EJ4 CB  HB2 SING N N 19 
A1EJ4 CB  HB3 SING N N 20 
A1EJ4 C11 H7  SING N N 21 
A1EJ4 C11 H8  SING N N 22 
A1EJ4 C11 H9  SING N N 23 
A1EJ4 C12 H10 SING N N 24 
A1EJ4 CG  HG2 SING N N 25 
A1EJ4 CG  HG3 SING N N 26 
A1EJ4 CD  HD2 SING N N 27 
A1EJ4 CD  HD3 SING N N 28 
A1EJ4 CE  HE2 SING N N 29 
A1EJ4 CE  HE3 SING N N 30 
A1EJ4 C9  H17 SING N N 31 
A1EJ4 C9  H18 SING N N 32 
A1EJ4 N8  H19 SING N N 33 
A1EJ4 OXT HXT SING N N 34 
# 
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 
A1EJ4 InChI            InChI                1.06  "InChI=1S/C10H19N3O3/c1-8(14)13-7-6-12-5-3-2-4-9(11)10(15)16/h6,9H,2-5,7,11H2,1H3,(H,13,14)(H,15,16)/b12-6+/t9-/m0/s1" 
A1EJ4 InChIKey         InChI                1.06  OJPIRTKHYJPBKG-DAVUEJTQSA-N                                                                                            
A1EJ4 SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCC=NCCCC[C@H](N)C(O)=O"                                                                                        
A1EJ4 SMILES           CACTVS               3.385 "CC(=O)NCC=NCCCC[CH](N)C(O)=O"                                                                                         
A1EJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NC/C=N/CCCC[C@@H](C(=O)O)N"                                                                                     
A1EJ4 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC=NCCCCC(C(=O)O)N"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ4 
_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-acetamidoethylideneamino]-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 
A1EJ4 "Create component" 2025-01-18 PDBC 
A1EJ4 "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EJ4 
_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      ? 
# 
