data_A1H5N
# 
_chem_comp.id                                    A1H5N 
_chem_comp.name                                  2-Imino-2-phenylethanol-lysine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         "(2S)-2-azanyl-6-[(E)-(2-oxidanyl-1-phenyl-ethylidene)amino]hexanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-04 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        264.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5N 
_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        8S7I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H5N N    N1  N 0 1 N N N Y Y N 107.452 67.334 52.689 4.321  0.465  1.725  N    A1H5N 1  
A1H5N CA   C1  C 0 1 N N S N Y N 107.119 67.620 54.031 3.969  -0.249 0.490  CA   A1H5N 2  
A1H5N C    C2  C 0 1 N N N N Y Y 108.277 68.611 54.281 5.160  -0.271 -0.434 C    A1H5N 3  
A1H5N O    O1  O 0 1 N N N N Y Y 109.424 68.797 54.059 6.053  0.530  -0.287 O    A1H5N 4  
A1H5N CB   C3  C 0 1 N N N N N N 107.126 66.410 54.968 2.803  0.466  -0.197 CB   A1H5N 5  
A1H5N CG   C4  C 0 1 N N N N N N 105.737 65.788 55.100 1.559  0.380  0.689  CG   A1H5N 6  
A1H5N CD   C5  C 0 1 N N N N N N 105.847 64.412 55.763 0.394  1.094  0.002  CD   A1H5N 7  
A1H5N CE   C6  C 0 1 N N N N N N 106.306 64.555 57.217 -0.851 1.008  0.888  CE   A1H5N 8  
A1H5N NZ   N2  N 0 1 N N N N N N 106.064 63.337 57.981 -1.967 1.692  0.230  NZ   A1H5N 9  
A1H5N CAC  C7  C 0 1 Y N N N N N 100.958 64.769 58.184 -2.997 -3.220 0.087  CAC  A1H5N 10 
A1H5N CAD  C8  C 0 1 Y N N N N N 101.178 63.584 58.843 -2.036 -2.572 -0.668 CAD  A1H5N 11 
A1H5N CAE  C9  C 0 1 Y N N N N N 102.014 65.415 57.585 -3.962 -2.493 0.762  CAE  A1H5N 12 
A1H5N CAF  C10 C 0 1 Y N N N N N 102.451 63.050 58.900 -2.031 -1.194 -0.749 CAF  A1H5N 13 
A1H5N CAG  C11 C 0 1 Y N N N N N 103.288 64.886 57.641 -3.972 -1.116 0.685  CAG  A1H5N 14 
A1H5N CAH  C12 C 0 1 N N N N N N 104.941 61.665 59.205 -4.214 1.739  -0.686 CAH  A1H5N 15 
A1H5N CAI  C13 C 0 1 N N N N N N 104.908 62.987 58.433 -3.003 1.019  -0.153 CAI  A1H5N 16 
A1H5N CAJ  C14 C 0 1 Y N N N N N 103.534 63.686 58.300 -2.999 -0.455 -0.066 CAJ  A1H5N 17 
A1H5N OAB  O2  O 0 1 N N N N N N 106.268 61.264 59.404 -3.976 3.148  -0.670 OAB  A1H5N 18 
A1H5N H    H1  H 0 1 N N N Y Y N 106.796 66.679 52.315 4.595  1.415  1.528  H1   A1H5N 19 
A1H5N H2   H2  H 0 1 N Y N Y Y N 107.424 68.177 52.152 3.560  0.438  2.388  H2   A1H5N 20 
A1H5N HA   H4  H 0 1 N N N N Y N 106.156 68.147 54.107 3.677  -1.271 0.731  HA   A1H5N 21 
A1H5N HB3  H8  H 0 1 N N N N N N 107.818 65.654 54.569 3.063  1.512  -0.358 HB3  A1H5N 22 
A1H5N HB2  H9  H 0 1 N N N N N N 107.468 66.732 55.963 2.600  -0.010 -1.156 HB2  A1H5N 23 
A1H5N HG2  H10 H 0 1 N N N N N N 105.101 66.441 55.716 1.300  -0.667 0.850  HG2  A1H5N 24 
A1H5N HG3  H11 H 0 1 N N N N N N 105.290 65.678 54.101 1.762  0.855  1.648  HG3  A1H5N 25 
A1H5N HD3  H12 H 0 1 N N N N N N 104.864 63.919 55.740 0.653  2.141  -0.159 HD3  A1H5N 26 
A1H5N HD2  H13 H 0 1 N N N N N N 106.576 63.801 55.211 0.190  0.618  -0.957 HD2  A1H5N 27 
A1H5N HE3  H14 H 0 1 N N N N N N 107.383 64.776 57.231 -1.110 -0.038 1.049  HE3  A1H5N 28 
A1H5N HE2  H15 H 0 1 N N N N N N 105.755 65.385 57.685 -0.648 1.484  1.847  HE2  A1H5N 29 
A1H5N HAC  H16 H 0 1 N N N N N N 99.964  65.190 58.137 -2.996 -4.298 0.146  HAC  A1H5N 30 
A1H5N HAD  H17 H 0 1 N N N N N N 100.355 63.069 59.317 -1.287 -3.145 -1.195 HAD  A1H5N 31 
A1H5N HAE  H18 H 0 1 N N N N N N 101.845 66.346 57.065 -4.710 -3.006 1.349  HAE  A1H5N 32 
A1H5N HAF  H19 H 0 1 N N N N N N 102.609 62.118 59.422 -1.280 -0.689 -1.338 HAF  A1H5N 33 
A1H5N HAG  H20 H 0 1 N N N N N N 104.104 65.411 57.167 -4.726 -0.550 1.212  HAG  A1H5N 34 
A1H5N HAH3 H21 H 0 0 N N N N N N 104.450 61.799 60.180 -4.408 1.415  -1.709 HAH3 A1H5N 35 
A1H5N HAH2 H22 H 0 0 N N N N N N 104.409 60.893 58.630 -5.078 1.509  -0.062 HAH2 A1H5N 36 
A1H5N HAB  H23 H 0 1 N N N N N N 106.283 60.444 59.883 -4.716 3.676  -1.002 HAB  A1H5N 37 
A1H5N OXT  O3  O 0 1 N Y N N Y Y 107.681 69.600 54.941 5.227  -1.179 -1.420 O1   A1H5N 38 
A1H5N HXT  H3  H 0 1 N Y N N Y Y 108.310 70.290 55.114 6.010  -1.154 -1.987 H3   A1H5N 39 
# 
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 
A1H5N N   CA   SING N N 1  
A1H5N CA  C    SING N N 2  
A1H5N CA  CB   SING N N 3  
A1H5N O   C    DOUB N N 4  
A1H5N CB  CG   SING N N 5  
A1H5N CG  CD   SING N N 6  
A1H5N CD  CE   SING N N 7  
A1H5N CE  NZ   SING N N 8  
A1H5N CAE CAG  DOUB Y N 9  
A1H5N CAE CAC  SING Y N 10 
A1H5N CAG CAJ  SING Y N 11 
A1H5N NZ  CAI  DOUB N N 12 
A1H5N CAC CAD  DOUB Y N 13 
A1H5N CAJ CAI  SING N N 14 
A1H5N CAJ CAF  DOUB Y N 15 
A1H5N CAI CAH  SING N N 16 
A1H5N CAD CAF  SING Y N 17 
A1H5N CAH OAB  SING N N 18 
A1H5N N   H    SING N N 19 
A1H5N N   H2   SING N N 20 
A1H5N CA  HA   SING N N 21 
A1H5N CB  HB3  SING N N 22 
A1H5N CB  HB2  SING N N 23 
A1H5N CG  HG2  SING N N 24 
A1H5N CG  HG3  SING N N 25 
A1H5N CD  HD3  SING N N 26 
A1H5N CD  HD2  SING N N 27 
A1H5N CE  HE3  SING N N 28 
A1H5N CE  HE2  SING N N 29 
A1H5N CAC HAC  SING N N 30 
A1H5N CAD HAD  SING N N 31 
A1H5N CAE HAE  SING N N 32 
A1H5N CAF HAF  SING N N 33 
A1H5N CAG HAG  SING N N 34 
A1H5N CAH HAH3 SING N N 35 
A1H5N CAH HAH2 SING N N 36 
A1H5N OAB HAB  SING N N 37 
A1H5N C   OXT  SING N N 38 
A1H5N OXT HXT  SING N N 39 
# 
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 
A1H5N InChI            InChI                1.06  "InChI=1S/C14H20N2O3/c15-12(14(18)19)8-4-5-9-16-13(10-17)11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10,15H2,(H,18,19)/b16-13-/t12-/m0/s1" 
A1H5N InChIKey         InChI                1.06  SASXLASNAWAAOC-OFEBGVABSA-N                                                                                                          
A1H5N SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCCCN=C(CO)c1ccccc1)C(O)=O"                                                                                                 
A1H5N SMILES           CACTVS               3.385 "N[CH](CCCCN=C(CO)c1ccccc1)C(O)=O"                                                                                                   
A1H5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)/C(=N\CCCC[C@@H](C(=O)O)N)/CO"                                                                                            
A1H5N SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=NCCCCC(C(=O)O)N)CO"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H5N 
_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-[(~{E})-(2-oxidanyl-1-phenyl-ethylidene)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 
A1H5N "Create component" 2024-03-04 PDBE 
A1H5N "Modify PCM"       2024-09-27 PDBE 
A1H5N "Initial release"  2025-03-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H5N 
_pdbx_chem_comp_synonyms.name         "(2S)-2-azanyl-6-[(E)-(2-oxidanyl-1-phenyl-ethylidene)amino]hexanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H5N 
_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      ? 
# 
