data_LYY
# 
_chem_comp.id                                    LYY 
_chem_comp.name                                  1,5-anhydro-D-arabinitol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-18 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        134.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LYY 
_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        2RI9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
LYY O3  O3  O 0 1 N N N N N N 36.320 26.562 -44.660 1.177  1.867  -0.210 O3  LYY 1  
LYY O5  O5  O 0 1 N N N N N N 34.382 26.928 -41.610 -1.255 -1.464 0.184  O5  LYY 2  
LYY C1  C1  C 0 1 N N N N N N 34.310 28.014 -42.570 -1.756 -0.433 -0.669 C1  LYY 3  
LYY C2  C2  C 0 1 N N R N N N 34.156 27.496 -44.027 -1.025 0.878  -0.368 C2  LYY 4  
LYY O2  O2  O 0 1 N N N N N N 34.530 28.533 -44.926 -1.284 1.270  0.982  O2  LYY 5  
LYY C3  C3  C 0 1 N N N N N N 34.971 26.228 -44.371 0.480  0.670  -0.560 C3  LYY 6  
LYY C4  C4  C 0 1 N N R N N N 34.935 25.219 -43.231 0.946  -0.477 0.343  C4  LYY 7  
LYY O4  O4  O 0 1 N N N N N N 33.620 24.696 -43.090 2.334  -0.728 0.119  O4  LYY 8  
LYY C5  C5  C 0 1 N N N N N N 35.353 25.911 -41.950 0.138  -1.735 0.014  C5  LYY 9  
LYY H3  H3  H 0 1 N N N N N N 36.434 26.637 -45.600 2.138  1.806  -0.308 H3  LYY 10 
LYY H11 H11 H 0 1 N N N N N N 33.440 28.641 -42.326 -1.591 -0.710 -1.711 H11 LYY 11 
LYY H12 H12 H 0 1 N N N N N N 35.248 28.585 -42.509 -2.824 -0.302 -0.493 H12 LYY 12 
LYY H2  H2  H 0 1 N N N N N N 33.099 27.208 -44.126 -1.376 1.656  -1.046 H2  LYY 13 
LYY H2A H2A H 0 1 N N N N N N 34.613 29.351 -44.450 -2.220 1.415  1.177  H2A LYY 14 
LYY H3A H3A H 0 1 N N N N N N 34.508 25.773 -45.259 0.684  0.421  -1.602 H3A LYY 15 
LYY H4  H4  H 0 1 N N N N N N 35.625 24.390 -43.447 0.789  -0.205 1.387  H4  LYY 16 
LYY H4A H4A H 0 1 N N N N N N 33.422 24.579 -42.168 2.697  -1.444 0.659  H4A LYY 17 
LYY H51 H51 H 0 1 N N N N N N 36.339 26.378 -42.091 0.435  -2.543 0.683  H51 LYY 18 
LYY H52 H52 H 0 1 N N N N N N 35.409 25.172 -41.137 0.328  -2.029 -1.018 H52 LYY 19 
# 
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 
LYY O3 C3  SING N N 1  
LYY O5 C1  SING N N 2  
LYY O5 C5  SING N N 3  
LYY C1 C2  SING N N 4  
LYY C2 O2  SING N N 5  
LYY C2 C3  SING N N 6  
LYY C3 C4  SING N N 7  
LYY C4 O4  SING N N 8  
LYY C4 C5  SING N N 9  
LYY O3 H3  SING N N 10 
LYY C1 H11 SING N N 11 
LYY C1 H12 SING N N 12 
LYY C2 H2  SING N N 13 
LYY O2 H2A SING N N 14 
LYY C3 H3A SING N N 15 
LYY C4 H4  SING N N 16 
LYY O4 H4A SING N N 17 
LYY C5 H51 SING N N 18 
LYY C5 H52 SING N N 19 
# 
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 
LYY SMILES           ACDLabs              10.04 "OC1COCC(O)C1O"                                                  
LYY SMILES_CANONICAL CACTVS               3.341 "O[C@@H]1COC[C@@H](O)[C@@H]1O"                                   
LYY SMILES           CACTVS               3.341 "O[CH]1COC[CH](O)[CH]1O"                                         
LYY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](C([C@@H](CO1)O)O)O"                                     
LYY SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(C(CO1)O)O)O"                                              
LYY InChI            InChI                1.03  "InChI=1S/C5H10O4/c6-3-1-9-2-4(7)5(3)8/h3-8H,1-2H2/t3-,4-/m1/s1" 
LYY InChIKey         InChI                1.03  QXAMTEJJAZOINB-QWWZWVQMSA-N                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LYY "SYSTEMATIC NAME" ACDLabs              10.04 1,5-anhydro-D-arabinitol    
LYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-oxane-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LYY "Create component"  2007-10-18 RCSB 
LYY "Modify descriptor" 2011-06-04 RCSB 
LYY "Initial release"   2024-01-10 RCSB 
# 
