data_PGO
# 
_chem_comp.id                                    PGO 
_chem_comp.name                                  S-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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         PGQ 
_chem_comp.formula_weight                        76.094 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PGO 
_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        1DS1 
_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 
PGO C1  C1  C 0 1 N N N 0.138  -15.077 13.823 0.909  -0.145 -0.704 C1  PGO 1  
PGO C2  C2  C 0 1 N N S 0.750  -14.184 14.975 -0.600 -0.010 -0.494 C2  PGO 2  
PGO C3  C3  C 0 1 N N N 2.301  -14.190 14.854 -0.901 1.320  0.199  C3  PGO 3  
PGO O1  O1  O 0 1 N N N 0.680  -14.535 12.585 1.581  0.010  0.548  O1  PGO 4  
PGO O2  O2  O 0 1 N N N 0.296  -14.493 16.353 -1.066 -1.088 0.321  O2  PGO 5  
PGO H11 H11 H 0 1 N N N 0.427  -16.131 13.949 1.132  -1.130 -1.116 H11 PGO 6  
PGO H12 H12 H 0 1 N N N -0.962 -15.054 13.831 1.250  0.624  -1.397 H12 PGO 7  
PGO H2  H2  H 0 1 N N N 0.354  -13.170 14.815 -1.106 -0.040 -1.459 H2  PGO 8  
PGO H31 H31 H 0 1 N N N 2.586  -14.191 13.792 -0.546 2.142  -0.423 H31 PGO 9  
PGO H32 H32 H 0 1 N N N 2.710  -13.293 15.342 -1.977 1.416  0.349  H32 PGO 10 
PGO H33 H33 H 0 1 N N N 2.703  -15.090 15.343 -0.396 1.350  1.164  H33 PGO 11 
PGO HO1 HO1 H 0 1 N N N -0.022 -14.417 11.956 2.543  -0.064 0.490  HO1 PGO 12 
PGO HO2 HO2 H 0 1 N N N 1.049  -14.559 16.928 -2.017 -1.066 0.496  HO2 PGO 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 
PGO C1 C2  SING N N 1  
PGO C1 O1  SING N N 2  
PGO C1 H11 SING N N 3  
PGO C1 H12 SING N N 4  
PGO C2 C3  SING N N 5  
PGO C2 O2  SING N N 6  
PGO C2 H2  SING N N 7  
PGO C3 H31 SING N N 8  
PGO C3 H32 SING N N 9  
PGO C3 H33 SING N N 10 
PGO O1 HO1 SING N N 11 
PGO 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 
PGO SMILES           ACDLabs              10.04 "OCC(O)C"                                            
PGO SMILES_CANONICAL CACTVS               3.341 "C[C@H](O)CO"                                        
PGO SMILES           CACTVS               3.341 "C[CH](O)CO"                                         
PGO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CO)O"                                       
PGO SMILES           "OpenEye OEToolkits" 1.5.0 "CC(CO)O"                                            
PGO InChI            InChI                1.03  "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1" 
PGO InChIKey         InChI                1.03  DNIAPMSPPWPWGF-VKHMYHEASA-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 
PGO "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-propane-1,2-diol" 
PGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-propane-1,2-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PGO "Create component"  1999-07-08 RCSB 
PGO "Modify descriptor" 2011-06-04 RCSB 
# 
