data_PGR
# 
_chem_comp.id                                    PGR 
_chem_comp.name                                  R-1,2-PROPANEDIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-12-22 
_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                         HP3 
_chem_comp.formula_weight                        76.094 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PGR 
_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        1HQS 
_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 
PGR C1  C1  C 0 1 N N N 56.007 21.439 12.722 -0.683 -0.252 -0.731 C1  PGR 1  
PGR C2  C2  C 0 1 N N R 56.343 22.725 11.860 -0.006 0.370  0.491  C2  PGR 2  
PGR C3  C3  C 0 1 N N N 56.295 23.867 12.875 -0.766 -0.032 1.756  C3  PGR 3  
PGR O1  O1  O 0 1 N N N 54.911 20.818 12.036 0.026  0.124  -1.912 O1  PGR 4  
PGR O2  O2  O 0 1 N N N 57.573 22.387 11.322 1.342  -0.093 0.576  O2  PGR 5  
PGR H11 1H1 H 0 1 N N N 56.878 20.764 12.889 -0.678 -1.338 -0.635 H11 PGR 6  
PGR H12 2H1 H 0 1 N N N 55.806 21.653 13.797 -1.712 0.102  -0.796 H12 PGR 7  
PGR H2  H2  H 0 1 N N N 55.681 23.041 11.019 -0.011 1.456  0.395  H2  PGR 8  
PGR H31 1H3 H 0 1 N N N 56.531 24.772 12.268 -0.283 0.411  2.627  H31 PGR 9  
PGR H32 2H3 H 0 1 N N N 55.340 23.933 13.447 -1.794 0.321  1.691  H32 PGR 10 
PGR H33 3H3 H 0 1 N N N 56.955 23.722 13.761 -0.761 -1.118 1.852  H33 PGR 11 
PGR HO1 HO1 H 0 1 N N N 54.709 20.046 12.552 -0.432 -0.287 -2.657 HO1 PGR 12 
PGR HO2 HO2 H 0 1 N N N 57.774 23.158 10.805 1.301  -1.056 0.660  HO2 PGR 13 
# 
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 
PGR C1 C2  SING N N 1  
PGR C1 O1  SING N N 2  
PGR C1 H11 SING N N 3  
PGR C1 H12 SING N N 4  
PGR C2 C3  SING N N 5  
PGR C2 O2  SING N N 6  
PGR C2 H2  SING N N 7  
PGR C3 H31 SING N N 8  
PGR C3 H32 SING N N 9  
PGR C3 H33 SING N N 10 
PGR O1 HO1 SING N N 11 
PGR O2 HO2 SING N N 12 
# 
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 
PGR SMILES           ACDLabs              10.04 OCC(O)C                                           
PGR InChI            InChI                1.02b InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 
PGR InChIKey         InChI                1.02b DNIAPMSPPWPWGF-GSVOUGTGBJ                         
PGR SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)CO                                      
PGR SMILES           CACTVS               3.341 C[CH](O)CO                                        
PGR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CO)O                                       
PGR SMILES           "OpenEye OEToolkits" 1.5.0 CC(CO)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 
PGR "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-propane-1,2-diol 
PGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-propane-1,2-diol 
# 
