data_A1H05
# 
_chem_comp.id                                    A1H05 
_chem_comp.name                                  "(2S,3R,4S)-2-[bis(oxidanyl)methyl]pyrrolidine-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "galactosyrin hydrate form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-21 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        149.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H05 
_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        8RI8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1H05 C1  C1  C 0 1 N N R N N N 144.877 116.126 91.427 0.573  -0.723 0.174  C1  A1H05 1  
A1H05 C2  C2  C 0 1 N N S N N N 145.885 115.955 92.483 1.700  0.234  0.628  C2  A1H05 2  
A1H05 C3  C3  C 0 1 N N N N N N 145.572 117.088 93.445 1.413  1.519  -0.188 C3  A1H05 3  
A1H05 C4  C4  C 0 1 N N S N N N 143.616 116.547 92.128 -0.537 0.194  -0.372 C4  A1H05 4  
A1H05 C5  C5  C 0 1 N N N N N N 142.585 115.430 92.185 -1.828 -0.022 0.419  C5  A1H05 5  
A1H05 N1  N1  N 0 1 N N N N N N 144.057 116.967 93.481 -0.071 1.588  -0.204 N1  A1H05 6  
A1H05 O1  O1  O 0 1 N N N N N N 145.246 117.170 90.512 1.048  -1.594 -0.854 O1  A1H05 7  
A1H05 O2  O2  O 0 1 N N N N N N 147.224 115.981 92.012 2.982  -0.301 0.295  O2  A1H05 8  
A1H05 O3  O3  O 0 1 N N N N N N 141.460 115.874 92.898 -2.851 0.832  -0.095 O3  A1H05 9  
A1H05 O4  O4  O 0 1 N N N N N N 142.163 115.026 90.901 -2.240 -1.385 0.295  O4  A1H05 10 
A1H05 H1  H1  H 0 1 N N N N N N 144.713 115.177 90.895 0.204  -1.301 1.021  H1  A1H05 11 
A1H05 H2  H2  H 0 1 N N N N N N 145.697 115.003 93.001 1.629  0.432  1.698  H2  A1H05 12 
A1H05 H3  H3  H 0 1 N N N N N N 146.021 116.923 94.435 1.833  2.393  0.311  H3  A1H05 13 
A1H05 H4  H4  H 0 1 N N N N N N 145.898 118.063 93.053 1.805  1.427  -1.201 H4  A1H05 14 
A1H05 H6  H5  H 0 1 N N N N N N 143.180 117.409 91.601 -0.708 -0.018 -1.428 H6  A1H05 15 
A1H05 H5  H6  H 0 1 N N N N N N 143.649 117.849 93.716 -0.397 2.172  -0.959 H5  A1H05 16 
A1H05 H7  H8  H 0 1 N N N N N N 146.043 116.925 90.056 1.748  -2.195 -0.568 H7  A1H05 17 
A1H05 H8  H9  H 0 1 N N N N N N 147.820 115.866 92.743 3.724  0.261  0.559  H8  A1H05 18 
A1H05 H10 H10 H 0 1 N N N N N N 141.725 116.151 93.767 -3.059 0.681  -1.027 H10 A1H05 19 
A1H05 H11 H11 H 0 1 N N N N N N 141.522 114.330 90.982 -3.054 -1.595 0.773  H11 A1H05 20 
A1H05 H9  H12 H 0 1 N N N N N N 143.039 114.575 92.708 -1.654 0.211  1.470  H9  A1H05 21 
# 
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 
A1H05 O1 C1  SING N N 1  
A1H05 O4 C5  SING N N 2  
A1H05 C1 C4  SING N N 3  
A1H05 C1 C2  SING N N 4  
A1H05 O2 C2  SING N N 5  
A1H05 C4 C5  SING N N 6  
A1H05 C4 N1  SING N N 7  
A1H05 C5 O3  SING N N 8  
A1H05 C2 C3  SING N N 9  
A1H05 C3 N1  SING N N 10 
A1H05 C1 H1  SING N N 11 
A1H05 C2 H2  SING N N 12 
A1H05 C3 H3  SING N N 13 
A1H05 C3 H4  SING N N 14 
A1H05 C4 H6  SING N N 15 
A1H05 N1 H5  SING N N 16 
A1H05 O1 H7  SING N N 17 
A1H05 O2 H8  SING N N 18 
A1H05 O3 H10 SING N N 19 
A1H05 O4 H11 SING N N 20 
A1H05 C5 H9  SING N N 21 
# 
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 
A1H05 InChI            InChI                1.06  "InChI=1S/C5H11NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-10H,1H2/t2-,3-,4-/m0/s1" 
A1H05 InChIKey         InChI                1.06  GRHIWHJZSCBMFQ-HZLVTQRSSA-N                                            
A1H05 SMILES_CANONICAL CACTVS               3.385 "OC(O)[C@H]1NC[C@H](O)[C@@H]1O"                                        
A1H05 SMILES           CACTVS               3.385 "OC(O)[CH]1NC[CH](O)[CH]1O"                                            
A1H05 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@@H]([C@H](N1)C(O)O)O)O"                                   
A1H05 SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(C(N1)C(O)O)O)O"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H05 
_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},4~{S})-2-[bis(oxidanyl)methyl]pyrrolidine-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H05 "Create component" 2023-12-21 PDBE 
A1H05 "Initial release"  2025-01-01 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H05 
_pdbx_chem_comp_synonyms.name         "galactosyrin hydrate form" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
