data_XXD
# 
_chem_comp.id                                    XXD 
_chem_comp.name                                  "(2S)-pentane-1,2,5-triol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-10 
_chem_comp.pdbx_modified_date                    2011-11-18 
_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                        120.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXD 
_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        3UK4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XXD O1   O1   O 0 1 N N N -23.383 18.373 20.259 3.482  0.172  -0.365 O1   XXD 1  
XXD O5   O5   O 0 1 N N N -22.096 16.135 15.078 -3.831 -0.189 -0.263 O5   XXD 2  
XXD O7   O7   O 0 1 N N N -25.309 16.484 18.181 1.176  -1.419 0.277  O7   XXD 3  
XXD C10  C10  C 0 1 N N N -22.485 17.534 14.991 -2.691 0.497  0.258  C10  XXD 4  
XXD C11  C11  C 0 1 N N N -24.472 18.499 19.310 2.299  0.720  0.221  C11  XXD 5  
XXD C13  C13  C 0 1 N N S -24.229 17.462 18.230 1.083  -0.088 -0.235 C13  XXD 6  
XXD C14  C14  C 0 1 N N N -24.065 18.145 16.876 -0.194 0.572  0.291  C14  XXD 7  
XXD C15  C15  C 0 1 N N N -22.615 18.056 16.426 -1.414 -0.163 -0.267 C15  XXD 8  
XXD HO1  HO1  H 0 1 N N N -23.496 19.008 20.957 4.294  0.636  -0.119 HO1  XXD 9  
XXD HO5  HO5  H 0 1 N N N -22.005 15.776 14.203 -4.677 0.176  0.029  HO5  XXD 10 
XXD HO7  HO7  H 0 1 N N N -25.131 15.849 17.498 1.206  -1.468 1.242  HO7  XXD 11 
XXD H10  H10  H 0 1 N N N -21.722 18.108 14.444 -2.718 1.540  -0.059 H10  XXD 12 
XXD H10A H10A H 0 0 N N N -23.445 17.630 14.462 -2.704 0.448  1.347  H10A XXD 13 
XXD H11  H11  H 0 1 N N N -25.437 18.318 19.806 2.378  0.676  1.307  H11  XXD 14 
XXD H11A H11A H 0 0 N N N -24.488 19.509 18.876 2.185  1.757  -0.093 H11A XXD 15 
XXD H13  H13  H 0 1 N N N -23.301 16.924 18.475 1.054  -0.118 -1.324 H13  XXD 16 
XXD H14  H14  H 0 1 N N N -24.708 17.646 16.136 -0.206 0.523  1.380  H14  XXD 17 
XXD H14A H14A H 0 0 N N N -24.355 19.202 16.963 -0.221 1.614  -0.026 H14A XXD 18 
XXD H15  H15  H 0 1 N N N -22.081 17.369 17.099 -1.387 -1.205 0.050  H15  XXD 19 
XXD H15A H15A H 0 0 N N N -22.171 19.061 16.475 -1.402 -0.113 -1.356 H15A XXD 20 
# 
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 
XXD O1  C11  SING N N 1  
XXD O5  C10  SING N N 2  
XXD O7  C13  SING N N 3  
XXD C10 C15  SING N N 4  
XXD C11 C13  SING N N 5  
XXD C13 C14  SING N N 6  
XXD C14 C15  SING N N 7  
XXD O1  HO1  SING N N 8  
XXD O5  HO5  SING N N 9  
XXD O7  HO7  SING N N 10 
XXD C10 H10  SING N N 11 
XXD C10 H10A SING N N 12 
XXD C11 H11  SING N N 13 
XXD C11 H11A SING N N 14 
XXD C13 H13  SING N N 15 
XXD C14 H14  SING N N 16 
XXD C14 H14A SING N N 17 
XXD C15 H15  SING N N 18 
XXD C15 H15A 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 
XXD SMILES           ACDLabs              12.01 "OCCCC(O)CO"                                              
XXD InChI            InChI                1.03  "InChI=1S/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2/t5-/m0/s1" 
XXD InChIKey         InChI                1.03  WEAYWASEBDOLRG-YFKPBYRVSA-N                               
XXD SMILES_CANONICAL CACTVS               3.370 "OCCC[C@H](O)CO"                                          
XXD SMILES           CACTVS               3.370 "OCCC[CH](O)CO"                                           
XXD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(C[C@@H](CO)O)CO"                                       
XXD SMILES           "OpenEye OEToolkits" 1.7.2 "C(CC(CO)O)CO"                                            
# 
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 
XXD "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-pentane-1,2,5-triol" 
XXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-pentane-1,2,5-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 
XXD "Create component" 2011-11-10 PDBJ 
# 
