data_A1I48
# 
_chem_comp.id                                    A1I48 
_chem_comp.name                                  "(2~{S},3~{R})-2-azanyl-3-[(1~{R},2~{S})-2-azanyl-4-methyl-1-oxidanyl-pentoxy]butanal" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H22 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-03 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        234.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I48 
_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        9QBO 
_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 
A1I48 C21 C1  C 0 1 N N S N Y N 63.698 -135.142 42.783 -1.552 -0.061 -0.200 C21 A1I48 1  
A1I48 C22 C2  C 0 1 N N R N Y N 63.655 -136.355 43.704 -0.422 0.678  0.518  C22 A1I48 2  
A1I48 O23 O1  O 0 1 N N N N N N 62.377 -136.411 44.359 -0.762 2.061  0.645  O23 A1I48 3  
A1I48 C24 C3  C 0 1 N N N N N N 63.621 -133.807 43.520 -2.845 0.075  0.607  C24 A1I48 4  
A1I48 C26 C4  C 0 1 N N N N N N 63.813 -131.331 43.456 -5.250 -0.590 0.721  C26 A1I48 5  
A1I48 O   O2  O 0 1 N N N N Y Y 64.670 -138.753 48.185 2.567  -1.933 -0.786 O   A1I48 6  
A1I48 C   C5  C 0 1 N N N N Y Y 65.562 -138.135 47.612 2.905  -1.260 0.159  C   A1I48 7  
A1I48 CA  C6  C 0 1 N N S N Y N 65.537 -137.982 46.101 3.169  0.213  -0.021 CA  A1I48 8  
A1I48 N2  N1  N 0 1 N N N N N N 64.882 -138.859 45.329 3.418  0.496  -1.441 N   A1I48 9  
A1I48 CB  C7  C 0 1 N N R N Y N 64.534 -136.824 45.919 1.951  1.010  0.452  CB  A1I48 10 
A1I48 CG2 C8  C 0 1 N N N N N N 64.648 -135.637 46.888 2.167  2.495  0.154  CG2 A1I48 11 
A1I48 OG1 O3  O 0 1 N N N N Y N 64.746 -136.267 44.621 0.785  0.552  -0.236 OG1 A1I48 12 
A1I48 C25 C9  C 0 1 N N N N N N 63.815 -132.594 42.609 -3.992 -0.597 -0.150 C25 A1I48 13 
A1I48 C27 C10 C 0 1 N N N N N N 65.100 -132.656 41.791 -4.265 0.168  -1.446 C27 A1I48 14 
A1I48 N   N2  N 0 1 N N N Y Y N 62.588 -135.208 41.862 -1.203 -1.482 -0.330 N20 A1I48 15 
A1I48 H1  H1  H 0 1 N N N N Y N 64.642 -135.170 42.219 -1.696 0.370  -1.191 H1  A1I48 16 
A1I48 H22 H2  H 0 1 N N N N Y N 63.778 -137.255 43.083 -0.278 0.248  1.509  H2  A1I48 17 
A1I48 H3  H3  H 0 1 N N N N N N 62.348 -137.167 44.934 -0.904 2.509  -0.200 H3  A1I48 18 
A1I48 H4  H4  H 0 1 N N N N N N 64.404 -133.791 44.293 -2.719 -0.406 1.578  H4  A1I48 19 
A1I48 H5  H5  H 0 1 N N N N N N 62.633 -133.729 43.997 -3.073 1.130  0.752  H5  A1I48 20 
A1I48 H6  H6  H 0 1 N N N N N N 62.886 -131.286 44.046 -5.474 0.431  1.028  H6  A1I48 21 
A1I48 H7  H7  H 0 1 N N N N N N 64.679 -131.343 44.134 -6.089 -0.990 0.150  H7  A1I48 22 
A1I48 H8  H8  H 0 1 N N N N N N 63.873 -130.450 42.800 -5.084 -1.207 1.604  H8  A1I48 23 
A1I48 H10 H10 H 0 1 N N N N Y N 66.529 -137.701 45.717 4.041  0.501  0.566  H10 A1I48 24 
A1I48 H11 H11 H 0 1 N N N N N N 65.384 -139.724 45.306 2.623  0.238  -2.006 H11 A1I48 25 
A1I48 H12 H12 H 0 1 N N N N N N 63.968 -139.014 45.703 3.661  1.466  -1.579 H12 A1I48 26 
A1I48 H14 H14 H 0 1 N N N N Y N 63.515 -137.234 45.989 1.819  0.870  1.525  H14 A1I48 27 
A1I48 H15 H15 H 0 1 N N N N N N 64.495 -135.989 47.919 1.300  3.063  0.491  H15 A1I48 28 
A1I48 H16 H16 H 0 1 N N N N N N 65.647 -135.186 46.799 3.056  2.845  0.679  H16 A1I48 29 
A1I48 H17 H17 H 0 1 N N N N N N 63.883 -134.886 46.640 2.299  2.636  -0.918 H17 A1I48 30 
A1I48 H18 H18 H 0 1 N N N N N N 62.964 -132.546 41.913 -3.719 -1.625 -0.386 H18 A1I48 31 
A1I48 H19 H19 H 0 1 N N N N N N 65.102 -133.570 41.178 -4.538 1.197  -1.210 H19 A1I48 32 
A1I48 H20 H20 H 0 1 N N N N N N 65.160 -131.775 41.135 -3.368 0.164  -2.066 H20 A1I48 33 
A1I48 H21 H21 H 0 1 N N N N N N 65.966 -132.668 42.469 -5.082 -0.310 -1.986 H21 A1I48 34 
A1I48 H   H22 H 0 1 N N N Y Y N 62.617 -136.076 41.366 -1.160 -1.928 0.574  H22 A1I48 35 
A1I48 H2  H23 H 0 1 N Y N Y Y N 61.729 -135.143 42.370 -1.851 -1.960 -0.938 H23 A1I48 36 
A1I48 OXT O4  O 0 1 N Y N N Y Y ?      ?        ?      3.048  -1.824 1.368  O1  A1I48 37 
A1I48 HXT H9  H 0 1 N Y N N Y Y ?      ?        ?      2.868  -2.772 1.434  H9  A1I48 38 
# 
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 
A1I48 C27 C25 SING N N 1  
A1I48 N   C21 SING N N 2  
A1I48 C25 C26 SING N N 3  
A1I48 C25 C24 SING N N 4  
A1I48 C21 C24 SING N N 5  
A1I48 C21 C22 SING N N 6  
A1I48 C22 O23 SING N N 7  
A1I48 C22 OG1 SING N N 8  
A1I48 OG1 CB  SING N N 9  
A1I48 N2  CA  SING N N 10 
A1I48 CB  CA  SING N N 11 
A1I48 CB  CG2 SING N N 12 
A1I48 CA  C   SING N N 13 
A1I48 C   O   DOUB N N 14 
A1I48 C21 H1  SING N N 15 
A1I48 C22 H22 SING N N 16 
A1I48 O23 H3  SING N N 17 
A1I48 C24 H4  SING N N 18 
A1I48 C24 H5  SING N N 19 
A1I48 C26 H6  SING N N 20 
A1I48 C26 H7  SING N N 21 
A1I48 C26 H8  SING N N 22 
A1I48 CA  H10 SING N N 23 
A1I48 N2  H11 SING N N 24 
A1I48 N2  H12 SING N N 25 
A1I48 CB  H14 SING N N 26 
A1I48 CG2 H15 SING N N 27 
A1I48 CG2 H16 SING N N 28 
A1I48 CG2 H17 SING N N 29 
A1I48 C25 H18 SING N N 30 
A1I48 C27 H19 SING N N 31 
A1I48 C27 H20 SING N N 32 
A1I48 C27 H21 SING N N 33 
A1I48 N   H   SING N N 34 
A1I48 N   H2  SING N N 35 
A1I48 C   OXT SING N N 36 
A1I48 OXT HXT SING N N 37 
# 
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 
A1I48 InChI            InChI                1.06  "InChI=1S/C10H22N2O4/c1-5(2)4-7(11)10(15)16-6(3)8(12)9(13)14/h5-8,10,15H,4,11-12H2,1-3H3,(H,13,14)/t6-,7+,8+,10-/m1/s1" 
A1I48 InChIKey         InChI                1.06  KVYIFEDJIVJVJK-CHIQAWFVSA-N                                                                                             
A1I48 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N)[C@H](O)O[C@H](C)[C@H](N)C(O)=O"                                                                         
A1I48 SMILES           CACTVS               3.385 "CC(C)C[CH](N)[CH](O)O[CH](C)[CH](N)C(O)=O"                                                                             
A1I48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)O)N)O[C@H]([C@H](CC(C)C)N)O"                                                                        
A1I48 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(O)OC(C)C(C(=O)O)N)N"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1I48 
_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},3~{R})-2-azanyl-3-[(1~{R},2~{S})-2-azanyl-4-methyl-1-oxidanyl-pentoxy]butanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I48 
_pdbx_chem_comp_pcm.modified_residue_id                THR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I48 "Create component"         2025-03-03 PDBE 
A1I48 "Modify PCM"               2025-03-12 PDBE 
A1I48 "Modify leaving atom flag" 2025-04-03 PDBE 
A1I48 "Modify PCM"               2025-04-03 PDBE 
A1I48 "Initial release"          2025-10-08 RCSB 
# 
