data_XYL
# 
_chem_comp.id                                    XYL 
_chem_comp.name                                  D-XYLITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C5 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        152.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XYL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XIG 
_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.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 
XYL C1  C1  C 0 1 N N N 37.063 33.623 56.120 0.691  0.183  2.498  C1  XYL 1  
XYL C2  C2  C 0 1 N N S 35.719 33.984 56.718 -0.147 0.457  1.249  C2  XYL 2  
XYL C3  C3  C 0 1 N N R 35.016 32.719 57.236 0.691  0.183  0.000  C3  XYL 3  
XYL C4  C4  C 0 1 N N R 33.541 32.973 57.545 -0.147 0.457  -1.249 C4  XYL 4  
XYL C5  C5  C 0 1 N N N 32.680 31.715 57.608 0.691  0.183  -2.498 C5  XYL 5  
XYL O1  O1  O 0 1 N N N 37.649 34.732 55.851 -0.092 0.439  3.665  O1  XYL 6  
XYL O2  O2  O 0 1 N N N 35.933 34.807 57.795 -1.294 -0.396 1.249  O2  XYL 7  
XYL O3  O3  O 0 1 N N N 35.667 32.142 58.357 1.114  -1.181 0.000  O3  XYL 8  
XYL O4  O4  O 0 1 N N N 33.323 33.709 58.737 -1.294 -0.396 -1.249 O4  XYL 9  
XYL O5  O5  O 0 1 N N N 32.672 30.892 56.473 -0.092 0.439  -3.665 O5  XYL 10 
XYL H11 1H1 H 0 1 N N N 37.669 32.948 56.769 1.566  0.834  2.498  H11 XYL 11 
XYL H12 2H1 H 0 1 N N N 36.987 32.938 55.242 1.014  -0.858 2.498  H12 XYL 12 
XYL H2  H2  H 0 1 N N N 35.091 34.478 55.939 -0.470 1.498  1.249  H2  XYL 13 
XYL H3  H3  H 0 1 N N N 35.078 31.979 56.404 1.566  0.834  0.000  H3  XYL 14 
XYL H4  H4  H 0 1 N N N 33.222 33.581 56.667 -0.470 1.498  -1.249 H4  XYL 15 
XYL H51 1H5 H 0 1 N N N 32.965 31.113 58.502 1.566  0.834  -2.498 H51 XYL 16 
XYL H52 2H5 H 0 1 N N N 31.633 31.993 57.872 1.014  -0.858 -2.498 H52 XYL 17 
XYL HO1 HO1 H 0 1 N N N 38.491 34.505 55.475 0.472  0.254  4.427  HO1 XYL 18 
XYL HO2 HO2 H 0 1 N N N 35.090 35.033 58.170 -0.965 -1.305 1.249  HO2 XYL 19 
XYL HO3 HO3 H 0 1 N N N 35.232 31.360 58.677 0.312  -1.722 0.000  HO3 XYL 20 
XYL HO4 HO4 H 0 1 N N N 32.406 33.866 58.929 -0.965 -1.305 -1.249 HO4 XYL 21 
XYL HO5 HO5 H 0 1 N N N 32.135 30.108 56.512 0.472  0.254  -4.427 HO5 XYL 22 
# 
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 
XYL C1 C2  SING N N 1  
XYL C1 O1  SING N N 2  
XYL C1 H11 SING N N 3  
XYL C1 H12 SING N N 4  
XYL C2 C3  SING N N 5  
XYL C2 O2  SING N N 6  
XYL C2 H2  SING N N 7  
XYL C3 C4  SING N N 8  
XYL C3 O3  SING N N 9  
XYL C3 H3  SING N N 10 
XYL C4 C5  SING N N 11 
XYL C4 O4  SING N N 12 
XYL C4 H4  SING N N 13 
XYL C5 O5  SING N N 14 
XYL C5 H51 SING N N 15 
XYL C5 H52 SING N N 16 
XYL O1 HO1 SING N N 17 
XYL O2 HO2 SING N N 18 
XYL O3 HO3 SING N N 19 
XYL O4 HO4 SING N N 20 
XYL O5 HO5 SING N N 21 
# 
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 
XYL SMILES           ACDLabs              10.04 OC(CO)C(O)C(O)CO                                             
XYL InChI            InChI                1.02b InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ 
XYL InChIKey         InChI                1.02b HEBKCHPVOIAQTA-SCDXWVJYBA                                    
XYL SMILES_CANONICAL CACTVS               3.341 OC[C@H](O)[C@@H](O)[C@H](O)CO                                
XYL SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH](O)CO                                    
XYL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C([C@@H](CO)O)O)O)O                                 
XYL SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(CO)O)O)O)O                                           
# 
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 
XYL "SYSTEMATIC NAME" ACDLabs              10.04 D-xylitol                        
XYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,4R)-pentane-1,2,3,4,5-pentol 
# 
