data_A1EJ2
# 
_chem_comp.id                                    A1EJ2 
_chem_comp.name                                  D-Erythrose 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C4 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-18 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        120.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ2 
_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        9LFQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EJ2 C3  C1 C 0 1 N N R N N N 10.785 10.059 -0.882 0.558  -0.270 -0.184 C5 A1EJ2 1  
A1EJ2 C2  C2 C 0 1 N N R N N N 11.325 9.202  -2.037 -0.719 0.205  0.512  C6 A1EJ2 2  
A1EJ2 C4  C3 C 0 1 N N N N N N 10.846 9.329  0.446  1.737  0.592  0.269  C7 A1EJ2 3  
A1EJ2 C1  C4 C 0 1 N N N N N N 11.745 10.057 -3.198 -1.881 -0.644 0.065  C8 A1EJ2 4  
A1EJ2 O3  O1 O 0 1 N N N N N N 11.545 11.264 -0.781 0.806  -1.635 0.157  O1 A1EJ2 5  
A1EJ2 O2  O2 O 0 1 N N N N N N 10.300 8.291  -2.445 -0.968 1.570  0.170  O2 A1EJ2 6  
A1EJ2 O4  O3 O 0 1 N N N N N N 10.462 10.185 1.512  2.906  0.225  -0.467 O3 A1EJ2 7  
A1EJ2 O1  O4 O 0 1 N N N N N N 11.000 10.515 -4.011 -2.825 -0.133 -0.488 O4 A1EJ2 8  
A1EJ2 H3  H1 H 0 1 N N N N N N 9.734  10.302 -1.097 0.437  -0.182 -1.264 H1 A1EJ2 9  
A1EJ2 H2  H2 H 0 1 N N N N N N 12.199 8.641  -1.674 -0.599 0.117  1.592  H2 A1EJ2 10 
A1EJ2 H41 H3 H 0 1 N N N N N N 10.165 8.466  0.414  1.509  1.643  0.089  H3 A1EJ2 11 
A1EJ2 H42 H4 H 0 1 N N N N N N 11.875 8.979  0.618  1.914  0.436  1.333  H4 A1EJ2 12 
A1EJ2 H1  H5 H 0 1 N N N N N N 12.798 10.273 -3.305 -1.870 -1.710 0.241  H5 A1EJ2 13 
A1EJ2 HO3 H6 H 0 1 N Y N N N N 11.209 11.792 -0.066 0.924  -1.788 1.105  H6 A1EJ2 14 
A1EJ2 HO2 H7 H 0 1 N Y N N N N 9.940  8.571  -3.279 -1.086 1.723  -0.778 H7 A1EJ2 15 
A1EJ2 HO4 H8 H 0 1 N Y N N N N 10.507 9.709  2.333  3.695  0.733  -0.231 H8 A1EJ2 16 
# 
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 
A1EJ2 O1 C1  DOUB N N 1  
A1EJ2 C1 C2  SING N N 2  
A1EJ2 O2 C2  SING N N 3  
A1EJ2 C2 C3  SING N N 4  
A1EJ2 C3 O3  SING N N 5  
A1EJ2 C3 C4  SING N N 6  
A1EJ2 C4 O4  SING N N 7  
A1EJ2 C3 H3  SING N N 8  
A1EJ2 C2 H2  SING N N 9  
A1EJ2 C4 H41 SING N N 10 
A1EJ2 C4 H42 SING N N 11 
A1EJ2 C1 H1  SING N N 12 
A1EJ2 O3 HO3 SING N N 13 
A1EJ2 O2 HO2 SING N N 14 
A1EJ2 O4 HO4 SING N N 15 
# 
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 
A1EJ2 InChI            InChI                1.06  "InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1" 
A1EJ2 InChIKey         InChI                1.06  YTBSYETUWUMLBZ-IUYQGCFVSA-N                                     
A1EJ2 SMILES_CANONICAL CACTVS               3.385 "OC[C@@H](O)[C@@H](O)C=O"                                       
A1EJ2 SMILES           CACTVS               3.385 "OC[CH](O)[CH](O)C=O"                                           
A1EJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H]([C@H](C=O)O)O)O"                                       
A1EJ2 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(C(C=O)O)O)O"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ2 
_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~{R},3~{R})-2,3,4-tris(oxidanyl)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 
A1EJ2 "Create component" 2025-01-18 PDBC 
A1EJ2 "Initial release"  2025-09-24 RCSB 
# 
