data_A1EGE
# 
_chem_comp.id                                    A1EGE 
_chem_comp.name                                  D-Allulose 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        180.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGE 
_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        9KPR 
_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 
A1EGE C02 C1  C 0 1 N N N N N N -31.951 5.639 1.095  -2.194 0.801  -0.459 C02 A1EGE 1  
A1EGE C03 C2  C 0 1 N N R N N N -32.846 5.636 -0.138 -1.012 0.133  0.246  C03 A1EGE 2  
A1EGE C04 C3  C 0 1 N N R N N N -31.975 5.736 -1.408 0.214  1.046  0.162  C04 A1EGE 3  
A1EGE C05 C4  C 0 1 N N R N N N -32.206 6.992 -2.151 1.408  0.345  0.817  C05 A1EGE 4  
A1EGE C06 C5  C 0 1 N N R N N N -33.626 7.219 -2.462 1.638  -1.003 0.126  C06 A1EGE 5  
A1EGE C07 C6  C 0 1 N N N N N N -34.552 6.906 -1.270 0.356  -1.836 0.212  C07 A1EGE 6  
A1EGE O01 O1  O 0 1 N N N N N N -31.866 4.336 1.604  -3.339 -0.051 -0.382 O01 A1EGE 7  
A1EGE O08 O2  O 0 1 N N N N N N -33.779 6.747 -0.034 -0.721 -1.113 -0.388 O08 A1EGE 8  
A1EGE O09 O3  O 0 1 N N N N N N -33.834 8.592 -2.821 1.975  -0.785 -1.245 O09 A1EGE 9  
A1EGE O10 O4  O 0 1 N N N N N N -31.715 8.110 -1.332 2.575  1.158  0.678  O10 A1EGE 10 
A1EGE O11 O5  O 0 1 N N N N N N -30.593 5.690 -1.034 0.514  1.318  -1.209 O11 A1EGE 11 
A1EGE O12 O6  O 0 1 N N N N N N -33.589 4.494 -0.175 -1.343 -0.095 1.618  O12 A1EGE 12 
A1EGE H1  H1  H 0 1 N N N N N N -30.947 5.993 0.820  -2.416 1.752  0.025  H1  A1EGE 13 
A1EGE H2  H2  H 0 1 N N N N N N -32.378 6.305 1.859  -1.941 0.976  -1.505 H2  A1EGE 14 
A1EGE H3  H3  H 0 1 N N N N N N -32.213 4.882 -2.059 0.009  1.981  0.683  H3  A1EGE 15 
A1EGE H4  H4  H 0 1 N N N N N N -31.635 6.960 -3.091 1.201  0.183  1.875  H4  A1EGE 16 
A1EGE H5  H5  H 0 1 N N N N N N -33.918 6.571 -3.302 2.451  -1.533 0.622  H5  A1EGE 17 
A1EGE H6  H6  H 0 1 N N N N N N -35.268 7.732 -1.143 0.500  -2.779 -0.316 H6  A1EGE 18 
A1EGE H7  H7  H 0 1 N N N N N N -35.100 5.974 -1.475 0.122  -2.036 1.257  H7  A1EGE 19 
A1EGE H8  H8  H 0 1 N N N N N N -31.309 4.332 2.373  -4.127 0.310  -0.809 H8  A1EGE 20 
A1EGE H9  H9  H 0 1 N N N N N N -34.752 8.732 -3.021 2.134  -1.597 -1.745 H9  A1EGE 21 
A1EGE H10 H10 H 0 1 N N N N N N -30.798 7.973 -1.125 3.371  0.775  1.071  H10 A1EGE 22 
A1EGE H11 H11 H 0 1 N N N N N N -30.421 4.889 -0.554 1.281  1.892  -1.337 H11 A1EGE 23 
A1EGE H12 H12 H 0 1 N N N N N N -34.123 4.438 0.609  -2.112 -0.667 1.747  H12 A1EGE 24 
# 
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 
A1EGE O09 C06 SING N N 1  
A1EGE C06 C05 SING N N 2  
A1EGE C06 C07 SING N N 3  
A1EGE C05 C04 SING N N 4  
A1EGE C05 O10 SING N N 5  
A1EGE C04 O11 SING N N 6  
A1EGE C04 C03 SING N N 7  
A1EGE C07 O08 SING N N 8  
A1EGE O12 C03 SING N N 9  
A1EGE C03 O08 SING N N 10 
A1EGE C03 C02 SING N N 11 
A1EGE C02 O01 SING N N 12 
A1EGE C02 H1  SING N N 13 
A1EGE C02 H2  SING N N 14 
A1EGE C04 H3  SING N N 15 
A1EGE C05 H4  SING N N 16 
A1EGE C06 H5  SING N N 17 
A1EGE C07 H6  SING N N 18 
A1EGE C07 H7  SING N N 19 
A1EGE O01 H8  SING N N 20 
A1EGE O09 H9  SING N N 21 
A1EGE O10 H10 SING N N 22 
A1EGE O11 H11 SING N N 23 
A1EGE O12 H12 SING N N 24 
# 
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 
A1EGE InChI            InChI                1.06  "InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1" 
A1EGE InChIKey         InChI                1.06  LKDRXBCSQODPBY-KVTDHHQDSA-N                                                          
A1EGE SMILES_CANONICAL CACTVS               3.385 "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O"                                             
A1EGE SMILES           CACTVS               3.385 "OC[C]1(O)OC[CH](O)[CH](O)[CH]1O"                                                    
A1EGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H]([C@H]([C@H]([C@](O1)(CO)O)O)O)O"                                            
A1EGE SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C(O1)(CO)O)O)O)O"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EGE 
_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},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGE "Create component" 2024-11-25 PDBC 
A1EGE "Initial release"  2025-11-26 RCSB 
# 
