data_A1JHR
# 
_chem_comp.id                                    A1JHR 
_chem_comp.name                                  Gly-Ser-epsilon-Lys 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H22 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S)-2-azanyl-6-[[(2S)-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]hexanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-19 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        290.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHR 
_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        9RD1 
_chem_comp.pdbx_subcomponent_list                "GLY SER LYS" 
_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 
A1JHR N   N1  N 0 1 N N N N N N -8.257 -47.885 -35.856 7.784  0.983  0.085  N   GLY 1  
A1JHR CA  C3  C 0 1 N N N N N N -6.844 -48.101 -35.670 6.635  0.438  0.820  CA  GLY 2  
A1JHR C   C4  C 0 1 N N N N N N -6.658 -48.929 -34.457 5.418  0.449  -0.069 C   GLY 3  
A1JHR O   O1  O 0 1 N N N N N N -7.464 -48.918 -33.562 5.501  0.870  -1.204 O   GLY 4  
A1JHR N1  N2  N 0 1 N N N N N N -5.597 -49.686 -34.495 4.239  -0.007 0.396  N   SER 5  
A1JHR CA1 C5  C 0 1 N N S N N N -5.161 -50.495 -33.389 3.056  0.004  -0.469 CA  SER 6  
A1JHR C1  C1  C 0 1 N N N N N N -4.454 -49.491 -32.497 1.813  0.049  0.381  C   SER 7  
A1JHR O1  O2  O 0 1 N N N N N N -3.547 -48.850 -32.925 1.905  0.071  1.590  O   SER 8  
A1JHR CB  C6  C 0 1 N N N N N N -4.190 -51.574 -33.825 3.041  -1.263 -1.328 CB  SER 9  
A1JHR OG  O3  O 0 1 N N N N N N -4.822 -52.841 -33.983 2.884  -2.407 -0.486 OG  SER 10 
A1JHR N2  N3  N 0 1 N N N N N N 0.302  -48.390 -28.535 -5.709 -1.012 1.327  N   LYS 11 
A1JHR CA2 C7  C 0 1 N N S N N N -1.085 -48.258 -28.076 -5.606 0.226  0.544  CA  LYS 12 
A1JHR C2  C2  C 0 1 N N N N N N -1.386 -49.170 -26.886 -6.816 0.361  -0.344 C   LYS 13 
A1JHR O2  O4  O 0 1 N N N N N N -1.108 -50.348 -26.948 -7.484 -0.612 -0.608 O   LYS 14 
A1JHR CB1 C8  C 0 1 N N N N N N -2.063 -48.419 -29.233 -4.343 0.179  -0.319 CB  LYS 15 
A1JHR CG  C9  C 0 1 N N N N N N -2.933 -49.643 -29.111 -3.108 0.168  0.584  CG  LYS 16 
A1JHR CD  C10 C 0 1 N N N N N N -4.363 -49.222 -29.067 -1.846 0.122  -0.279 CD  LYS 17 
A1JHR CE  C11 C 0 1 N N N N N N -4.635 -48.402 -30.278 -0.611 0.111  0.624  CE  LYS 18 
A1JHR NZ  N4  N 0 1 N N N N N N -5.043 -49.286 -31.335 0.598  0.066  -0.202 NZ  LYS 19 
A1JHR OXT O5  O 0 1 N N N N N N -1.861 -48.645 -25.889 -7.153 1.561  -0.842 OXT LYS 20 
A1JHR H1  H1  H 0 1 N N N N N N -8.405 -47.326 -36.672 8.613  0.986  0.660  H   GLY 21 
A1JHR H2  H2  H 0 1 N N N N N N -8.717 -48.766 -35.967 7.940  0.472  -0.771 H2  GLY 22 
A1JHR H4  H4  H 0 1 N N N N N N -6.429 -48.623 -36.545 6.851  -0.585 1.127  HA2 GLY 23 
A1JHR H5  H5  H 0 1 N N N N N N -6.333 -47.135 -35.543 6.445  1.050  1.702  HA3 GLY 24 
A1JHR H6  H6  H 0 1 N N N N N N -5.058 -49.705 -35.337 4.173  -0.343 1.304  H   SER 25 
A1JHR H7  H7  H 0 1 N N N N N N -6.014 -50.942 -32.857 3.087  0.881  -1.115 HA  SER 26 
A1JHR H8  H8  H 0 1 N N N N N N -3.399 -51.666 -33.066 2.211  -1.213 -2.033 HB2 SER 27 
A1JHR H9  H9  H 0 1 N N N N N N -3.743 -51.280 -34.786 3.980  -1.341 -1.876 HB3 SER 28 
A1JHR H10 H10 H 0 1 N N N N N N -4.179 -53.484 -34.256 2.865  -3.247 -0.965 HG  SER 29 
A1JHR H11 H11 H 0 1 N N N N N N 0.922  -48.281 -27.758 -6.500 -0.979 1.953  H   LYS 30 
A1JHR H12 H12 H 0 1 N N N N N N 0.434  -49.294 -28.942 -5.759 -1.819 0.724  H2  LYS 31 
A1JHR H14 H14 H 0 1 N N N N N N -1.205 -47.227 -27.711 -5.553 1.080  1.219  HA  LYS 32 
A1JHR H15 H15 H 0 1 N N N N N N -1.489 -48.491 -30.168 -4.354 -0.723 -0.931 HB2 LYS 33 
A1JHR H16 H16 H 0 1 N N N N N N -2.712 -47.531 -29.268 -4.313 1.057  -0.966 HB3 LYS 34 
A1JHR H17 H17 H 0 1 N N N N N N -2.769 -50.300 -29.978 -3.097 1.070  1.196  HG2 LYS 35 
A1JHR H18 H18 H 0 1 N N N N N N -2.680 -50.185 -28.188 -3.139 -0.709 1.230  HG3 LYS 36 
A1JHR H19 H19 H 0 1 N N N N N N -4.549 -48.625 -28.162 -1.857 -0.780 -0.891 HD2 LYS 37 
A1JHR H20 H20 H 0 1 N N N N N N -5.014 -50.109 -29.062 -1.815 0.999  -0.926 HD3 LYS 38 
A1JHR H21 H21 H 0 1 N N N N N N -3.724 -47.862 -30.575 -0.600 1.013  1.236  HE2 LYS 39 
A1JHR H22 H22 H 0 1 N N N N N N -5.437 -47.679 -30.066 -0.641 -0.767 1.270  HE3 LYS 40 
A1JHR H23 H23 H 0 1 N N N N N N -5.878 -49.811 -31.169 0.524  0.049  -1.169 HZ2 LYS 41 
A1JHR H24 H24 H 0 1 N N N N N N -1.967 -49.298 -25.207 -7.937 1.598  -1.406 HXT LYS 42 
# 
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 
A1JHR N   CA  SING N N 1  
A1JHR CA  C   SING N N 2  
A1JHR N1  C   SING N N 3  
A1JHR N1  CA1 SING N N 4  
A1JHR C   O   DOUB N N 5  
A1JHR OG  CB  SING N N 6  
A1JHR CB  CA1 SING N N 7  
A1JHR CA1 C1  SING N N 8  
A1JHR O1  C1  DOUB N N 9  
A1JHR C1  NZ  SING N N 10 
A1JHR NZ  CE  SING N N 11 
A1JHR CE  CD  SING N N 12 
A1JHR CB1 CG  SING N N 13 
A1JHR CB1 CA2 SING N N 14 
A1JHR CG  CD  SING N N 15 
A1JHR N2  CA2 SING N N 16 
A1JHR CA2 C2  SING N N 17 
A1JHR O2  C2  DOUB N N 18 
A1JHR C2  OXT SING N N 19 
A1JHR N   H1  SING N N 20 
A1JHR N   H2  SING N N 21 
A1JHR CA  H4  SING N N 22 
A1JHR CA  H5  SING N N 23 
A1JHR N1  H6  SING N N 24 
A1JHR CA1 H7  SING N N 25 
A1JHR CB  H8  SING N N 26 
A1JHR CB  H9  SING N N 27 
A1JHR OG  H10 SING N N 28 
A1JHR N2  H11 SING N N 29 
A1JHR N2  H12 SING N N 30 
A1JHR CA2 H14 SING N N 31 
A1JHR CB1 H15 SING N N 32 
A1JHR CB1 H16 SING N N 33 
A1JHR CG  H17 SING N N 34 
A1JHR CG  H18 SING N N 35 
A1JHR CD  H19 SING N N 36 
A1JHR CD  H20 SING N N 37 
A1JHR CE  H21 SING N N 38 
A1JHR CE  H22 SING N N 39 
A1JHR NZ  H23 SING N N 40 
A1JHR OXT H24 SING N N 41 
# 
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 
A1JHR InChI            InChI                1.06  "InChI=1S/C11H22N4O5/c12-5-9(17)15-8(6-16)10(18)14-4-2-1-3-7(13)11(19)20/h7-8,16H,1-6,12-13H2,(H,14,18)(H,15,17)(H,19,20)/t7-,8-/m0/s1" 
A1JHR InChIKey         InChI                1.06  OXZXXPSZOGBIGZ-YUMQZZPRSA-N                                                                                                             
A1JHR SMILES_CANONICAL CACTVS               3.385 "NCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(O)=O"                                                                                            
A1JHR SMILES           CACTVS               3.385 "NCC(=O)N[CH](CO)C(=O)NCCCC[CH](N)C(O)=O"                                                                                               
A1JHR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCNC(=O)[C@H](CO)NC(=O)CN)C[C@@H](C(=O)O)N"                                                                                          
A1JHR SMILES           "OpenEye OEToolkits" 2.0.7 "C(CCNC(=O)C(CO)NC(=O)CN)CC(C(=O)O)N"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JHR 
_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-6-[[(2~{S})-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]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 
A1JHR "Create component" 2025-06-19 PDBE 
A1JHR "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JHR 
_pdbx_chem_comp_synonyms.name         "(2S)-2-azanyl-6-[[(2S)-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]hexanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
