data_A1L1P
# 
_chem_comp.id                                    A1L1P 
_chem_comp.name                                  "(2R,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol" 
_chem_comp.type                                  "D-saccharide, beta linking" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H14 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         L-glycero-beta-D-manno-heptopyranose 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-09 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        210.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1P 
_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        8ZD3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L1P O7  O1  O 0 1 N N N N N N 15.722 -1.416 8.335  -4.272 0.204  -0.021 O7  A1L1P 1  
A1L1P C7  C1  C 0 1 N N N N N N 15.248 -2.252 7.328  -2.953 0.564  -0.437 C7  A1L1P 2  
A1L1P C6  C2  C 0 1 N N S N N N 15.014 -3.625 7.917  -1.967 -0.523 -0.004 C6  A1L1P 3  
A1L1P O6  O2  O 0 1 N N N N N N 14.452 -4.435 6.914  -1.913 -0.576 1.423  O6  A1L1P 4  
A1L1P C5  C3  C 0 1 N N R N N N 14.067 -3.483 9.088  -0.577 -0.200 -0.556 C5  A1L1P 5  
A1L1P O5  O3  O 0 1 N N N N N N 12.927 -2.703 8.657  -0.193 1.113  -0.142 O5  A1L1P 6  
A1L1P C1  C4  C 0 1 N N R N N N 11.914 -2.584 9.733  1.086  1.527  -0.627 C1  A1L1P 7  
A1L1P C2  C5  C 0 1 N N S N N N 11.477 -3.936 10.282 2.163  0.578  -0.095 C2  A1L1P 8  
A1L1P O2  O4  O 0 1 N N N N N N 10.828 -4.710 9.254  2.199  0.648  1.331  O2  A1L1P 9  
A1L1P C3  C6  C 0 1 N N S N N N 12.640 -4.690 10.722 1.832  -0.853 -0.530 C3  A1L1P 10 
A1L1P O3  O5  O 0 1 N N N N N N 12.178 -6.006 11.173 2.792  -1.755 0.024  O3  A1L1P 11 
A1L1P C4  C7  C 0 1 N N S N N N 13.615 -4.849 9.613  0.433  -1.218 -0.021 C4  A1L1P 12 
A1L1P O4  O6  O 0 1 N N N N N N 14.738 -5.542 10.121 0.084  -2.525 -0.482 O4  A1L1P 13 
A1L1P O1  O7  O 0 1 N Y N N N N 10.839 -1.960 9.209  1.358  2.856  -0.179 O1  A1L1P 14 
A1L1P H1  H1  H 0 1 N N N N N N 15.874 -0.548 7.981  -4.950 0.850  -0.262 H1  A1L1P 15 
A1L1P H2  H2  H 0 1 N N N N N N 15.990 -2.317 6.519  -2.929 0.666  -1.522 H2  A1L1P 16 
A1L1P H3  H3  H 0 1 N N N N N N 14.304 -1.854 6.928  -2.673 1.512  0.023  H3  A1L1P 17 
A1L1P H4  H4  H 0 1 N N N N N N 15.970 -4.040 8.268  -2.297 -1.487 -0.391 H4  A1L1P 18 
A1L1P H5  H5  H 0 1 N N N N N N 14.295 -5.306 7.260  -1.626 0.250  1.837  H5  A1L1P 19 
A1L1P H6  H6  H 0 1 N N N N N N 14.588 -2.954 9.900  -0.599 -0.247 -1.645 H6  A1L1P 20 
A1L1P H7  H7  H 0 1 N N N N N N 12.341 -1.997 10.560 1.086  1.503  -1.717 H7  A1L1P 21 
A1L1P H8  H8  H 0 1 N N N N N N 10.791 -3.776 11.127 3.134  0.866  -0.500 H8  A1L1P 22 
A1L1P H9  H9  H 0 1 N N N N N N 10.561 -5.549 9.610  2.399  1.529  1.677  H9  A1L1P 23 
A1L1P H10 H10 H 0 1 N N N N N N 13.126 -4.166 11.558 1.854  -0.919 -1.617 H10 A1L1P 24 
A1L1P H11 H11 H 0 1 N N N N N N 11.555 -5.898 11.882 3.702  -1.577 -0.251 H11 A1L1P 25 
A1L1P H12 H12 H 0 1 N N N N N N 13.150 -5.413 8.791  0.425  -1.202 1.069  H12 A1L1P 26 
A1L1P H13 H13 H 0 1 N N N N N N 14.465 -6.391 10.449 0.683  -3.221 -0.181 H13 A1L1P 27 
A1L1P H14 H14 H 0 1 N N N N N N 10.169 -1.868 9.876  0.713  3.512  -0.479 H14 A1L1P 28 
# 
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 
A1L1P O6 C6  SING N N 1  
A1L1P C7 C6  SING N N 2  
A1L1P C7 O7  SING N N 3  
A1L1P C6 C5  SING N N 4  
A1L1P O5 C5  SING N N 5  
A1L1P O5 C1  SING N N 6  
A1L1P C5 C4  SING N N 7  
A1L1P O2 C2  SING N N 8  
A1L1P C4 O4  SING N N 9  
A1L1P C4 C3  SING N N 10 
A1L1P C1 C2  SING N N 11 
A1L1P C2 C3  SING N N 12 
A1L1P C3 O3  SING N N 13 
A1L1P C1 O1  SING N N 14 
A1L1P O7 H1  SING N N 15 
A1L1P C7 H2  SING N N 16 
A1L1P C7 H3  SING N N 17 
A1L1P C6 H4  SING N N 18 
A1L1P O6 H5  SING N N 19 
A1L1P C5 H6  SING N N 20 
A1L1P C1 H7  SING N N 21 
A1L1P C2 H8  SING N N 22 
A1L1P O2 H9  SING N N 23 
A1L1P C3 H10 SING N N 24 
A1L1P O3 H11 SING N N 25 
A1L1P C4 H12 SING N N 26 
A1L1P O4 H13 SING N N 27 
A1L1P O1 H14 SING N N 28 
# 
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 
A1L1P InChI            InChI                1.06  "InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7+/m0/s1" 
A1L1P InChIKey         InChI                1.06  BGWQRWREUZVRGI-KLJZZCKASA-N                                                                
A1L1P SMILES_CANONICAL CACTVS               3.385 "OC[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"                                     
A1L1P SMILES           CACTVS               3.385 "OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"                                               
A1L1P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)O"                                
A1L1P SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(C1C(C(C(C(O1)O)O)O)O)O)O"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L1P 
_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~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]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 
A1L1P "Create component" 2024-05-09 PDBJ 
A1L1P "Initial release"  2025-05-07 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L1P 
_pdbx_chem_comp_synonyms.name         L-glycero-beta-D-manno-heptopyranose 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
