data_A1I49
# 
_chem_comp.id                                    A1I49 
_chem_comp.name                                  "(2~{S},3~{R})-2-azanyl-3-[(2~{S})-2-azanyl-4-methyl-1,1-bis(oxidanyl)pentoxy]butanal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_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                     A1I49 
_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        9QB1 
_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 
A1I49 C   C1  C 0 1 N N N N N N 64.586 -138.919 47.484 -3.145 -1.322 -0.658 C   A1I49 1  
A1I49 CB  C2  C 0 1 N N R N N N 63.626 -137.400 45.760 -2.148 0.918  -0.286 CB  A1I49 2  
A1I49 CA  C3  C 0 1 N N S N N N 64.545 -138.597 46.002 -3.388 0.047  -0.077 CA  A1I49 3  
A1I49 N   N1  N 0 1 N N N N N N 64.092 -139.804 45.257 -3.666 -0.073 1.361  N   A1I49 4  
A1I49 O   O1  O 0 1 N N N N N N 63.665 -139.527 48.026 -3.198 -2.297 0.052  O   A1I49 5  
A1I49 C21 C4  C 0 1 N N S N N N 62.788 -135.918 42.516 1.369  -0.190 0.269  C21 A1I49 6  
A1I49 C22 C5  C 0 1 N N N N N N 62.785 -134.603 43.263 2.681  0.138  -0.445 C22 A1I49 7  
A1I49 C24 C6  C 0 1 N N N N N N 62.499 -132.137 43.011 5.131  -0.347 -0.521 C24 A1I49 8  
A1I49 CG2 C7  C 0 1 N N N N N N 64.024 -136.182 46.603 -2.346 2.265  0.413  CG2 A1I49 9  
A1I49 OG1 O2  O 0 1 N N N N N N 63.759 -137.038 44.386 -1.006 0.259  0.266  OG1 A1I49 10 
A1I49 C26 C8  C 0 1 N N N N N N 62.598 -137.065 43.531 0.220  0.566  -0.401 C26 A1I49 11 
A1I49 O28 O3  O 0 1 N N N N N N 62.558 -138.327 42.850 0.466  1.971  -0.325 O28 A1I49 12 
A1I49 O27 O4  O 0 1 N N N N N N 61.371 -136.895 44.268 0.128  0.173  -1.772 O27 A1I49 13 
A1I49 C23 C9  C 0 1 N N N N N N 62.878 -133.424 42.264 3.841  -0.554 0.275  C23 A1I49 14 
A1I49 C25 C10 C 0 1 N N N N N N 64.283 -133.304 41.645 4.003  0.044  1.673  C25 A1I49 15 
A1I49 N20 N2  N 0 1 N N N N N N 61.722 -135.917 41.507 1.116  -1.635 0.190  N20 A1I49 16 
A1I49 H1  H1  H 0 1 N N N N N N 65.437 -138.609 48.072 -2.929 -1.431 -1.710 H1  A1I49 17 
A1I49 H2  H2  H 0 1 N N N N N N 62.588 -137.682 45.993 -1.994 1.081  -1.352 H2  A1I49 18 
A1I49 H3  H3  H 0 1 N N N N N N 65.560 -138.331 45.671 -4.243 0.507  -0.574 H3  A1I49 19 
A1I49 H4  H4  H 0 1 N N N N N N 64.716 -140.563 45.440 -4.517 -0.590 1.523  H4  A1I49 20 
A1I49 H5  H5  H 0 1 N N N N N N 63.170 -140.052 45.554 -2.888 -0.497 1.845  H5  A1I49 21 
A1I49 H7  H7  H 0 1 N N N N N N 63.762 -136.046 42.022 1.440  0.110  1.315  H7  A1I49 22 
A1I49 H8  H8  H 0 1 N N N N N N 63.647 -134.570 43.946 2.632  -0.214 -1.476 H8  A1I49 23 
A1I49 H9  H9  H 0 1 N N N N N N 61.854 -134.516 43.843 2.840  1.216  -0.436 H9  A1I49 24 
A1I49 H10 H10 H 0 1 N N N N N N 61.494 -132.246 43.444 5.971  -0.765 0.034  H10 A1I49 25 
A1I49 H11 H11 H 0 1 N N N N N N 63.226 -131.952 43.815 5.048  -0.849 -1.485 H11 A1I49 26 
A1I49 H12 H12 H 0 1 N N N N N N 62.506 -131.290 42.309 5.294  0.719  -0.678 H12 A1I49 27 
A1I49 H13 H13 H 0 1 N N N N N N 63.932 -136.429 47.671 -3.217 2.767  -0.008 H13 A1I49 28 
A1I49 H14 H14 H 0 1 N N N N N N 65.065 -135.905 46.379 -2.500 2.102  1.479  H14 A1I49 29 
A1I49 H15 H15 H 0 1 N N N N N N 63.361 -135.338 46.363 -1.462 2.885  0.264  H15 A1I49 30 
A1I49 H16 H16 H 0 1 N N N N N N 62.441 -139.025 43.483 0.541  2.309  0.578  H16 A1I49 31 
A1I49 H17 H17 H 0 1 N N N N N N 61.271 -137.609 44.887 -0.039 -0.771 -1.900 H17 A1I49 32 
A1I49 H18 H18 H 0 1 N N N N N N 62.150 -133.591 41.456 3.632  -1.621 0.358  H18 A1I49 33 
A1I49 H19 H19 H 0 1 N N N N N N 64.532 -134.236 41.116 4.211  1.111  1.591  H19 A1I49 34 
A1I49 H20 H20 H 0 1 N N N N N N 64.300 -132.464 40.935 3.083  -0.103 2.240  H20 A1I49 35 
A1I49 H21 H21 H 0 1 N N N N N N 65.020 -133.126 42.442 4.828  -0.449 2.186  H21 A1I49 36 
A1I49 H22 H22 H 0 1 N N N N N N 61.727 -136.788 41.015 1.148  -1.956 -0.766 H22 A1I49 37 
A1I49 H23 H23 H 0 1 N N N N N N 60.837 -135.793 41.957 1.768  -2.148 0.766  H23 A1I49 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 
A1I49 N20 C21 SING N N 1  
A1I49 C25 C23 SING N N 2  
A1I49 C23 C24 SING N N 3  
A1I49 C23 C22 SING N N 4  
A1I49 C21 C22 SING N N 5  
A1I49 C21 C26 SING N N 6  
A1I49 O28 C26 SING N N 7  
A1I49 C26 O27 SING N N 8  
A1I49 C26 OG1 SING N N 9  
A1I49 OG1 CB  SING N N 10 
A1I49 N   CA  SING N N 11 
A1I49 CB  CA  SING N N 12 
A1I49 CB  CG2 SING N N 13 
A1I49 CA  C   SING N N 14 
A1I49 C   O   DOUB N N 15 
A1I49 C   H1  SING N N 16 
A1I49 CB  H2  SING N N 17 
A1I49 CA  H3  SING N N 18 
A1I49 N   H4  SING N N 19 
A1I49 N   H5  SING N N 20 
A1I49 C21 H7  SING N N 21 
A1I49 C22 H8  SING N N 22 
A1I49 C22 H9  SING N N 23 
A1I49 C24 H10 SING N N 24 
A1I49 C24 H11 SING N N 25 
A1I49 C24 H12 SING N N 26 
A1I49 CG2 H13 SING N N 27 
A1I49 CG2 H14 SING N N 28 
A1I49 CG2 H15 SING N N 29 
A1I49 O28 H16 SING N N 30 
A1I49 O27 H17 SING N N 31 
A1I49 C23 H18 SING N N 32 
A1I49 C25 H19 SING N N 33 
A1I49 C25 H20 SING N N 34 
A1I49 C25 H21 SING N N 35 
A1I49 N20 H22 SING N N 36 
A1I49 N20 H23 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 
A1I49 InChI            InChI                1.06  "InChI=1S/C10H22N2O4/c1-6(2)4-9(12)10(14,15)16-7(3)8(11)5-13/h5-9,14-15H,4,11-12H2,1-3H3/t7-,8-,9+/m1/s1" 
A1I49 InChIKey         InChI                1.06  OBXNEJJANQXHKE-HLTSFMKQSA-N                                                                               
A1I49 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N)C(O)(O)O[C@H](C)[C@H](N)C=O"                                                               
A1I49 SMILES           CACTVS               3.385 "CC(C)C[CH](N)C(O)(O)O[CH](C)[CH](N)C=O"                                                                  
A1I49 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C=O)N)OC([C@H](CC(C)C)N)(O)O"                                                              
A1I49 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(O)(O)OC(C)C(C=O)N)N"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1I49 
_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-[(2~{S})-2-azanyl-4-methyl-1,1-bis(oxidanyl)pentoxy]butanal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I49 "Create component" 2025-03-03 PDBE 
A1I49 "Modify PCM"       2025-03-11 PDBE 
A1I49 "Modify PCM"       2025-03-12 PDBE 
A1I49 "Initial release"  2025-10-08 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 A1I49 PHE None "Non-standard residue" "Amino-acid side chain" "Any position" . . ? ? 
2 A1I49 THR None "Non-standard residue" "Amino-acid side chain" "Any position" . . ? ? 
# 
