data_A1ECI
# 
_chem_comp.id                                    A1ECI 
_chem_comp.name                                  "5-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanylidene-pentanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H13 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-27 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        235.258 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     A1ECI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9J6E 
_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 
A1ECI N   N1  N 0 1 N N N Y Y N 20.510 4.092 13.550 3.839  1.502  -0.746 N   A1ECI 1  
A1ECI CA  C1  C 0 1 N N R N Y N 20.217 2.782 12.946 3.638  0.426  0.234  CA  A1ECI 2  
A1ECI C6  C2  C 0 1 N N N N Y Y 18.749 2.306 13.049 4.655  -0.662 0.002  C6  A1ECI 3  
A1ECI O   O1  O 0 1 N N N N Y Y 18.393 1.313 12.398 5.214  -0.748 -1.065 O   A1ECI 4  
A1ECI CB  C3  C 0 1 N N N N N N 21.134 1.708 13.565 2.229  -0.150 0.076  CB  A1ECI 5  
A1ECI SG  S1  S 0 1 N N N N N N 22.924 2.171 13.502 1.008  1.156  0.355  SG  A1ECI 6  
A1ECI C1  C4  C 0 1 N N N N N N 24.428 6.085 12.785 -5.350 -0.362 -0.108 C1  A1ECI 7  
A1ECI C2  C5  C 0 1 N N N N N N 25.757 5.572 13.385 -4.248 0.635  0.141  C2  A1ECI 8  
A1ECI C3  C6  C 0 1 N N N N N N 25.496 4.800 14.689 -2.892 -0.060 0.005  C3  A1ECI 9  
A1ECI C4  C7  C 0 1 N N N N N N 25.029 3.348 14.445 -1.772 0.952  0.258  C4  A1ECI 10 
A1ECI C5  C8  C 0 1 N N N N N N 23.505 3.111 14.677 -0.436 0.267  0.124  C5  A1ECI 11 
A1ECI O1  O2  O 0 1 N N N N N N 23.380 5.459 13.064 -5.079 -1.510 -0.368 O1  A1ECI 12 
A1ECI O2  O3  O 0 1 N N N N N N 24.447 7.100 12.049 -6.634 0.026  -0.042 O2  A1ECI 13 
A1ECI O3  O4  O 0 1 N N N N N N 22.902 3.615 15.631 -0.385 -0.914 -0.146 O3  A1ECI 14 
A1ECI H1  H1  H 0 1 N N N Y Y N 21.480 4.306 13.430 3.735  1.157  -1.688 H1  A1ECI 15 
A1ECI H2  H2  H 0 1 N N N Y Y N 19.956 4.796 13.105 3.212  2.272  -0.571 H2  A1ECI 16 
A1ECI H4  H4  H 0 1 N N N N Y N 20.463 2.840 11.875 3.756  0.826  1.241  H4  A1ECI 17 
A1ECI H6  H6  H 0 1 N N N N N N 20.845 1.563 14.616 2.111  -0.549 -0.931 H6  A1ECI 18 
A1ECI H7  H7  H 0 1 N N N N N N 20.995 0.767 13.013 2.080  -0.948 0.803  H7  A1ECI 19 
A1ECI H8  H8  H 0 1 N N N N N N 26.247 4.905 12.661 -4.317 1.443  -0.588 H8  A1ECI 20 
A1ECI H9  H9  H 0 1 N N N N N N 26.413 6.429 13.597 -4.348 1.044  1.146  H9  A1ECI 21 
A1ECI H10 H10 H 0 1 N N N N N N 26.427 4.776 15.275 -2.823 -0.868 0.734  H10 A1ECI 22 
A1ECI H11 H11 H 0 1 N N N N N N 24.718 5.328 15.260 -2.792 -0.469 -1.000 H11 A1ECI 23 
A1ECI H12 H12 H 0 1 N N N N N N 25.263 3.082 13.404 -1.841 1.759  -0.471 H12 A1ECI 24 
A1ECI H13 H13 H 0 1 N N N N N N 25.587 2.689 15.126 -1.872 1.361  1.263  H13 A1ECI 25 
A1ECI H14 H14 H 0 1 N N N N N N 23.565 7.297 11.757 -7.306 -0.648 -0.209 H14 A1ECI 26 
A1ECI O4  O5  O 0 1 N Y N N Y Y ?      ?     ?      4.939  -1.535 0.981  O4  A1ECI 27 
A1ECI H3  H3  H 0 1 N Y N N Y Y ?      ?     ?      5.597  -2.215 0.786  H3  A1ECI 28 
# 
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 
A1ECI N  CA  SING N N 1  
A1ECI CA C6  SING N N 2  
A1ECI CA CB  SING N N 3  
A1ECI C6 O   DOUB N N 4  
A1ECI CB SG  SING N N 5  
A1ECI SG C5  SING N N 6  
A1ECI C1 C2  SING N N 7  
A1ECI C1 O1  DOUB N N 8  
A1ECI C1 O2  SING N N 9  
A1ECI C2 C3  SING N N 10 
A1ECI C3 C4  SING N N 11 
A1ECI C4 C5  SING N N 12 
A1ECI C5 O3  DOUB N N 13 
A1ECI N  H1  SING N N 14 
A1ECI N  H2  SING N N 15 
A1ECI CA H4  SING N N 16 
A1ECI CB H6  SING N N 17 
A1ECI CB H7  SING N N 18 
A1ECI C2 H8  SING N N 19 
A1ECI C2 H9  SING N N 20 
A1ECI C3 H10 SING N N 21 
A1ECI C3 H11 SING N N 22 
A1ECI C4 H12 SING N N 23 
A1ECI C4 H13 SING N N 24 
A1ECI O2 H14 SING N N 25 
A1ECI C6 O4  SING N N 26 
A1ECI O4 H3  SING N N 27 
# 
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 
A1ECI InChI            InChI                1.06  "InChI=1S/C8H13NO5S/c9-5(8(13)14)4-15-7(12)3-1-2-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1" 
A1ECI InChIKey         InChI                1.06  GIMOFUICDNWWPJ-YFKPBYRVSA-N                                                                        
A1ECI SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CSC(=O)CCCC(O)=O)C(O)=O"                                                                  
A1ECI SMILES           CACTVS               3.385 "N[CH](CSC(=O)CCCC(O)=O)C(O)=O"                                                                    
A1ECI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)CC(=O)SC[C@@H](C(=O)O)N"                                                                
A1ECI SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)CC(=O)SCC(C(=O)O)N"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ECI 
_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        "5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-5-oxidanylidene-pentanoic 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 
A1ECI "Create component"   2024-09-27 PDBC 
A1ECI "Modify PCM"         2024-10-04 PDBE 
A1ECI "Modify backbone"    2024-10-04 PDBE 
A1ECI "Other modification" 2024-10-04 PDBE 
A1ECI "Initial release"    2025-08-20 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ECI 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               Glutarylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_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      ? 
# 
