data_A1EN6
# 
_chem_comp.id                                    A1EN6 
_chem_comp.name                                  "1,3-bis(oxidanyl)propan-2-yl [(2~{R},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen phosphate" 
_chem_comp.type                                  "D-saccharide, beta linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H19 O11 P" 
_chem_comp.mon_nstd_parent_comp_id               GAL 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-26 
_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                        334.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EN6 
_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        9U4E 
_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 
A1EN6 C22  C1  C 0 1 N N N N N N 125.595 170.195 124.462 4.058  -0.100 -0.493 C22  A1EN6 1  
A1EN6 C1   C2  C 0 1 N N R N N N 123.056 172.843 118.938 -3.273 1.518  -0.094 C05  A1EN6 2  
A1EN6 C2   C3  C 0 1 N N R N N N 123.626 173.382 120.262 -1.811 1.399  0.345  C06  A1EN6 3  
A1EN6 C3   C4  C 0 1 N N S N N N 124.094 172.280 121.212 -1.210 0.121  -0.249 C18  A1EN6 4  
A1EN6 C23  C5  C 0 1 N N N N N N 125.655 168.847 123.750 4.813  1.120  0.038  C23  A1EN6 5  
A1EN6 C25  C6  C 0 1 N N N N N N 127.023 170.634 124.771 4.827  -1.373 -0.132 C25  A1EN6 6  
A1EN6 C4   C7  C 0 1 N N S N N N 124.663 171.076 120.485 -2.051 -1.080 0.196  C29  A1EN6 7  
A1EN6 C5   C8  C 0 1 N N R N N N 124.975 171.430 119.047 -3.503 -0.865 -0.237 C31  A1EN6 8  
A1EN6 C6   C9  C 0 1 N N N N N N 125.603 170.218 118.367 -4.361 -2.032 0.256  C32  A1EN6 9  
A1EN6 O2   O1  O 0 1 N N N N N N 124.703 174.222 119.986 -1.078 2.533  -0.122 O07  A1EN6 10 
A1EN6 O3   O2  O 0 1 N N N N N N 122.998 171.850 121.976 0.132  -0.037 0.215  O19  A1EN6 11 
A1EN6 O21  O3  O 0 1 N N N N N N 124.974 171.155 123.646 2.756  -0.147 0.094  O21  A1EN6 12 
A1EN6 O24  O4  O 0 1 N N N N N N 126.843 168.192 124.100 5.036  0.968  1.442  O24  A1EN6 13 
A1EN6 O26  O5  O 0 1 N N N N N N 127.804 169.505 125.052 5.049  -1.410 1.280  O26  A1EN6 14 
A1EN6 O27  O6  O 0 1 N N N N N N 122.834 169.736 123.430 1.411  1.109  -1.634 O27  A1EN6 15 
A1EN6 O28  O7  O 0 1 N N N N N N 122.576 171.706 124.500 1.303  -1.412 -1.695 O28  A1EN6 16 
A1EN6 O4   O8  O 0 1 N N N N N N 123.709 170.041 120.504 -1.990 -1.205 1.618  O30  A1EN6 17 
A1EN6 O6   O9  O 0 1 N N N N N N 125.253 170.209 117.016 -5.692 -1.891 -0.247 O33  A1EN6 18 
A1EN6 O5   O10 O 0 1 N N N N N N 123.776 171.758 118.404 -3.991 0.356  0.324  O34  A1EN6 19 
A1EN6 P20  P1  P 0 1 N N N N N N 123.340 171.105 123.408 1.401  -0.095 -0.774 P20  A1EN6 20 
A1EN6 H221 H1  H 0 0 N N N N N N 125.046 170.075 125.407 3.966  -0.027 -1.577 H221 A1EN6 21 
A1EN6 H1   H2  H 0 1 N N N N N N 123.060 173.671 118.214 -3.320 1.604  -1.180 H1   A1EN6 22 
A1EN6 HO2  H4  H 0 0 N N N N N N 122.830 173.950 120.766 -1.760 1.354  1.433  H061 A1EN6 23 
A1EN6 H3   H5  H 0 0 N N N N N N 124.874 172.694 121.868 -1.214 0.187  -1.337 H181 A1EN6 24 
A1EN6 H232 H6  H 0 0 N N N N N N 125.629 169.005 122.662 5.771  1.206  -0.475 H232 A1EN6 25 
A1EN6 H231 H7  H 0 0 N N N N N N 124.794 168.233 124.052 4.223  2.019  -0.141 H231 A1EN6 26 
A1EN6 H252 H8  H 0 0 N N N N N N 127.441 171.163 123.902 4.246  -2.245 -0.431 H252 A1EN6 27 
A1EN6 H251 H9  H 0 0 N N N N N N 127.021 171.305 125.642 5.785  -1.378 -0.651 H251 A1EN6 28 
A1EN6 HO1  H10 H 0 0 N N N N N N 125.589 170.758 120.987 -1.663 -1.988 -0.266 H291 A1EN6 29 
A1EN6 H5   H11 H 0 0 N N N N N N 125.683 172.271 119.021 -3.554 -0.810 -1.325 H311 A1EN6 30 
A1EN6 H61  H12 H 0 0 N N N N N N 125.237 169.298 118.847 -3.936 -2.971 -0.100 H321 A1EN6 31 
A1EN6 H62  H13 H 0 0 N N N N N N 126.698 170.271 118.462 -4.383 -2.032 1.345  H322 A1EN6 32 
A1EN6 H6   H14 H 0 1 N Y N N N N 125.060 174.558 120.800 -1.407 3.378  0.211  H2   A1EN6 33 
A1EN6 H241 H15 H 0 0 N N N N N N 126.884 167.352 123.658 5.511  1.707  1.847  H241 A1EN6 34 
A1EN6 H261 H16 H 0 0 N N N N N N 128.694 169.775 125.245 5.532  -2.192 1.581  H261 A1EN6 35 
A1EN6 H2   H17 H 0 1 N N N N N N 122.002 171.053 124.882 1.291  -2.241 -1.197 H3   A1EN6 36 
A1EN6 HO4  H18 H 0 0 N Y N N N N 123.507 169.812 121.404 -2.501 -1.946 1.970  H301 A1EN6 37 
A1EN6 HO6  H19 H 0 0 N Y N N N N 125.644 169.454 116.592 -6.292 -2.598 0.027  H331 A1EN6 38 
A1EN6 O1   O11 O 0 1 N Y N N N N 121.744 172.437 119.169 -3.856 2.679  0.502  O1   A1EN6 39 
A1EN6 H7   H20 H 0 1 N Y N N N N 121.247 173.161 119.530 -4.784 2.818  0.266  H4   A1EN6 40 
# 
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 
A1EN6 O6  C6   SING N N 1  
A1EN6 C6  C5   SING N N 2  
A1EN6 O5  C1   SING N N 3  
A1EN6 O5  C5   SING N N 4  
A1EN6 C1  C2   SING N N 5  
A1EN6 C5  C4   SING N N 6  
A1EN6 O2  C2   SING N N 7  
A1EN6 C2  C3   SING N N 8  
A1EN6 C4  O4   SING N N 9  
A1EN6 C4  C3   SING N N 10 
A1EN6 C3  O3   SING N N 11 
A1EN6 O3  P20  SING N N 12 
A1EN6 P20 O27  DOUB N N 13 
A1EN6 P20 O21  SING N N 14 
A1EN6 P20 O28  SING N N 15 
A1EN6 O21 C22  SING N N 16 
A1EN6 C23 O24  SING N N 17 
A1EN6 C23 C22  SING N N 18 
A1EN6 C22 C25  SING N N 19 
A1EN6 C25 O26  SING N N 20 
A1EN6 C22 H221 SING N N 21 
A1EN6 C1  H1   SING N N 22 
A1EN6 C2  HO2  SING N N 23 
A1EN6 C3  H3   SING N N 24 
A1EN6 C23 H232 SING N N 25 
A1EN6 C23 H231 SING N N 26 
A1EN6 C25 H252 SING N N 27 
A1EN6 C25 H251 SING N N 28 
A1EN6 C4  HO1  SING N N 29 
A1EN6 C5  H5   SING N N 30 
A1EN6 C6  H61  SING N N 31 
A1EN6 C6  H62  SING N N 32 
A1EN6 O2  H6   SING N N 33 
A1EN6 O24 H241 SING N N 34 
A1EN6 O26 H261 SING N N 35 
A1EN6 O28 H2   SING N N 36 
A1EN6 O4  HO4  SING N N 37 
A1EN6 O6  HO6  SING N N 38 
A1EN6 C1  O1   SING N N 39 
A1EN6 O1  H7   SING N N 40 
# 
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 
A1EN6 InChI            InChI                1.06  "InChI=1S/C9H19O11P/c10-1-4(2-11)19-21(16,17)20-8-6(13)5(3-12)18-9(15)7(8)14/h4-15H,1-3H2,(H,16,17)/t5-,6+,7-,8+,9?/m1/s1" 
A1EN6 InChIKey         InChI                1.06  BDRVCGPVRLPPFA-LOHXVAINSA-N                                                                                                
A1EN6 SMILES_CANONICAL CACTVS               3.385 "OCC(CO)O[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O"                                                            
A1EN6 SMILES           CACTVS               3.385 "OCC(CO)O[P](O)(=O)O[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O"                                                                    
A1EN6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)OP(=O)(O)OC(CO)CO)O)O"                                                              
A1EN6 SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)O)OP(=O)(O)OC(CO)CO)O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EN6 
_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        "1,3-bis(oxidanyl)propan-2-yl [(2~{R},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EN6 "Create component" 2025-03-26 PDBC 
A1EN6 "Modify atom id"   2025-09-16 PDBC 
A1EN6 "Initial release"  2025-09-24 RCSB 
# 
