data_A1IJE
# 
_chem_comp.id                                    A1IJE 
_chem_comp.name                                  "(4~{S})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4~{H}-imidazol-2-yl]butanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H17 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-29 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        347.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJE 
_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        9GA0 
_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 
A1IJE N1   N1  N 0 1 N N N Y Y N 0.853  23.551 -12.774 -2.207 0.557  2.359  N1   A1IJE 1  
A1IJE C1   C1  C 0 1 N N N N Y N -0.259 25.584 -12.145 -0.973 -0.366 0.480  C8   A1IJE 2  
A1IJE C    C2  C 0 1 N N N N N N 2.820  23.221 -8.782  -4.588 2.924  -0.348 C5   A1IJE 3  
A1IJE CA   C3  C 0 1 N N N N N N 1.893  23.166 -9.976  -4.160 1.753  0.498  C4   A1IJE 4  
A1IJE CB   C4  C 0 1 N N N N N N 1.450  24.519 -10.563 -2.747 1.323  0.097  C3   A1IJE 5  
A1IJE CA1  C5  C 0 1 N N S N Y N 0.352  24.323 -11.610 -2.312 0.134  0.956  C2   A1IJE 6  
A1IJE O5   O1  O 0 1 N N N N N N 3.615  24.188 -8.725  -5.800 3.473  -0.171 O6   A1IJE 7  
A1IJE O4   O2  O 0 1 N N N N N N 2.722  22.319 -7.914  -3.840 3.369  -1.186 O7   A1IJE 8  
A1IJE N2   N2  N 0 1 N N N N Y N 0.230  26.796 -11.975 0.148  0.132  0.867  N9   A1IJE 9  
A1IJE CA2  C6  C 0 1 N N R N Y N -0.673 27.652 -12.612 1.223  -0.614 0.192  C10  A1IJE 10 
A1IJE C11  C7  C 0 1 N N N N N N -0.523 29.059 -12.668 2.037  0.306  -0.681 C11  A1IJE 11 
A1IJE C12  C8  C 0 1 N N N N N N 0.482  29.954 -12.374 3.346  0.545  -0.385 C12  A1IJE 12 
A1IJE C13  C9  C 0 1 N N N N N N 1.676  29.631 -11.665 4.120  1.528  -1.155 C13  A1IJE 13 
A1IJE C14  C10 C 0 1 N N N N N N 2.594  30.573 -11.347 5.415  1.743  -0.838 C14  A1IJE 14 
A1IJE C15  C11 C 0 1 N N N N N N 2.399  31.969 -11.723 6.025  1.035  0.220  C15  A1IJE 15 
A1IJE O16  O3  O 0 1 N N N N N N 3.227  32.854 -11.408 7.198  1.249  0.485  O16  A1IJE 16 
A1IJE C17  C12 C 0 1 N N N N N N 1.171  32.288 -12.457 5.308  0.084  0.979  C17  A1IJE 17 
A1IJE C18  C13 C 0 1 N N N N N N 0.273  31.321 -12.759 4.008  -0.170 0.714  C18  A1IJE 18 
A1IJE C2   C14 C 0 1 N N N N Y N -1.696 26.892 -13.148 0.481  -1.632 -0.652 C19  A1IJE 19 
A1IJE O2   O4  O 0 1 N N N N Y N -2.728 27.189 -13.763 0.957  -2.471 -1.386 O20  A1IJE 20 
A1IJE N3   N3  N 0 1 N N N N Y N -1.429 25.612 -12.858 -0.826 -1.401 -0.403 N21  A1IJE 21 
A1IJE CA3  C15 C 0 1 N N N N Y N -2.199 24.488 -13.365 -1.934 -2.151 -1.001 C22  A1IJE 22 
A1IJE C3   C16 C 0 1 N N N N Y Y -3.600 24.369 -12.771 -2.270 -3.332 -0.128 C23  A1IJE 23 
A1IJE O3   O5  O 0 1 N N N N Y Y -4.465 23.744 -13.432 -1.648 -3.528 0.890  O25  A1IJE 24 
A1IJE OXT  OXT O 0 1 N Y N N Y Y -3.823 24.766 -11.504 -3.260 -4.167 -0.481 O24  A1IJE 25 
A1IJE H    H1  H 0 1 N N N Y Y N 0.117  23.438 -13.441 -1.529 1.297  2.464  H1A  A1IJE 26 
A1IJE H2   H2  H 0 1 N Y N Y Y N 1.614  24.043 -13.197 -3.106 0.836  2.722  H1C  A1IJE 27 
A1IJE HA3  H4  H 0 1 N N N N N N 0.987  22.621 -9.672  -4.167 2.042  1.549  H4B  A1IJE 28 
A1IJE HA2  H5  H 0 1 N N N N N N 2.407  22.608 -10.773 -4.849 0.923  0.345  H4A  A1IJE 29 
A1IJE HB2  H6  H 0 1 N N N N N N 2.315  25.008 -11.035 -2.740 1.034  -0.954 H3A  A1IJE 30 
A1IJE HB3  H7  H 0 1 N N N N N N 1.066  25.156 -9.752  -2.058 2.154  0.250  H3B  A1IJE 31 
A1IJE HA1  H8  H 0 1 N N N N Y N -0.450 23.738 -11.137 -3.050 -0.664 0.872  H2   A1IJE 32 
A1IJE H1   H9  H 0 1 N N N N N N 4.128  24.131 -7.927  -6.030 4.222  -0.737 H1   A1IJE 33 
A1IJE H3   H10 H 0 1 N N N N N N -0.107 27.553 -13.550 1.861  -1.111 0.923  H3   A1IJE 34 
A1IJE H11  H11 H 0 1 N N N N N N -1.414 29.550 -13.030 1.584  0.775  -1.542 H11  A1IJE 35 
A1IJE H13  H12 H 0 1 N N N N N N 1.853  28.606 -11.374 3.659  2.072  -1.966 H13  A1IJE 36 
A1IJE H14  H13 H 0 1 N N N N N N 3.484  30.287 -10.807 5.990  2.464  -1.400 H14  A1IJE 37 
A1IJE H17  H14 H 0 1 N N N N N N 0.980  33.307 -12.761 5.802  -0.442 1.782  H17  A1IJE 38 
A1IJE H18  H15 H 0 1 N N N N N N -0.622 31.584 -13.303 3.464  -0.898 1.297  H18  A1IJE 39 
A1IJE HA31 H16 H 0 0 N N N N Y N -2.295 24.600 -14.455 -2.806 -1.503 -1.087 H22A A1IJE 40 
A1IJE HA32 H17 H 0 0 N N N N Y N -1.649 23.563 -13.138 -1.642 -2.501 -1.991 H22B A1IJE 41 
A1IJE HXT  HXT H 0 1 N Y N N Y Y -4.695 24.499 -11.237 -3.439 -4.910 0.111  H4   A1IJE 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 
A1IJE N1  CA1  SING N N 1  
A1IJE CA1 CB   SING N N 2  
A1IJE CB  CA   SING N N 3  
A1IJE CA  C    SING N N 4  
A1IJE C   O5   SING N N 5  
A1IJE C   O4   DOUB N N 6  
A1IJE CA1 C1   SING N N 7  
A1IJE C1  N2   DOUB N N 8  
A1IJE N2  CA2  SING N N 9  
A1IJE CA2 C11  SING N N 10 
A1IJE C11 C12  DOUB N N 11 
A1IJE C12 C13  SING N N 12 
A1IJE C13 C14  DOUB N N 13 
A1IJE C14 C15  SING N N 14 
A1IJE C15 O16  DOUB N N 15 
A1IJE C15 C17  SING N N 16 
A1IJE C17 C18  DOUB N N 17 
A1IJE CA2 C2   SING N N 18 
A1IJE C2  O2   DOUB N N 19 
A1IJE C2  N3   SING N N 20 
A1IJE N3  CA3  SING N N 21 
A1IJE CA3 C3   SING N N 22 
A1IJE C3  OXT  SING N N 23 
A1IJE C3  O3   DOUB N N 24 
A1IJE N3  C1   SING N N 25 
A1IJE C18 C12  SING N N 26 
A1IJE N1  H    SING N N 27 
A1IJE N1  H2   SING N N 28 
A1IJE CA  HA3  SING N N 29 
A1IJE CA  HA2  SING N N 30 
A1IJE CB  HB2  SING N N 31 
A1IJE CB  HB3  SING N N 32 
A1IJE CA1 HA1  SING N N 33 
A1IJE O5  H1   SING N N 34 
A1IJE CA2 H3   SING N N 35 
A1IJE C11 H11  SING N N 36 
A1IJE C13 H13  SING N N 37 
A1IJE C14 H14  SING N N 38 
A1IJE C17 H17  SING N N 39 
A1IJE C18 H18  SING N N 40 
A1IJE CA3 HA31 SING N N 41 
A1IJE CA3 HA32 SING N N 42 
A1IJE OXT HXT  SING N N 43 
# 
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 
A1IJE InChI            InChI                1.06  "InChI=1S/C16H17N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,11-12H,5-6,8,17H2,(H,21,22)(H,23,24)/t11-,12?/m0/s1" 
A1IJE InChIKey         InChI                1.06  MBTRCLYOVQQIMG-PXYINDEMSA-N                                                                                                                              
A1IJE SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCC(O)=O)C1=N[C@H](C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O"                                                                                             
A1IJE SMILES           CACTVS               3.385 "N[CH](CCC(O)=O)C1=N[CH](C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O"                                                                                                
A1IJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CC(=O)C=CC1=CC2C(=O)N(C(=N2)[C@H](CCC(=O)O)N)CC(=O)O"                                                                                                
A1IJE SMILES           "OpenEye OEToolkits" 2.0.7 "C1=CC(=O)C=CC1=CC2C(=O)N(C(=N2)C(CCC(=O)O)N)CC(=O)O"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IJE 
_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        "(4~{S})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]-4~{H}-imidazol-2-yl]butanoic 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 
A1IJE "Create component" 2024-07-29 PDBE 
A1IJE "Modify backbone"  2024-09-25 PDBE 
A1IJE "Modify PCM"       2024-09-27 PDBE 
A1IJE "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IJE 
_pdbx_chem_comp_pcm.modified_residue_id                "GLU, TYR, GLY" 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Chromophore/chromophore-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_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      ? 
# 
