data_HPG
# 
_chem_comp.id                                    HPG 
_chem_comp.name                                  "HYDROXYPROPYLOXY GROUP" 
_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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PDO 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        76.094 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HPG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BTW 
_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 
HPG O1  O1  O 0 1 N N N 45.311 -0.027 31.827 0.223  2.237  -1.372 O1  HPG 1  
HPG C1  C1  C 0 1 N N N 45.675 0.877  32.898 0.398  0.931  -1.904 C1  HPG 2  
HPG C2  C2  C 0 1 N N N 45.079 0.276  34.157 0.777  -0.013 -0.775 C2  HPG 3  
HPG C3  C3  C 0 1 N N N 45.652 -1.098 34.415 0.997  -1.434 -1.270 C3  HPG 4  
HPG O3  O3  O 0 1 N N N 44.707 -1.904 35.086 1.367  -2.271 -0.183 O3  HPG 5  
HPG H11 1H1 H 0 1 N N N 46.771 1.069  32.968 1.185  0.968  -2.664 H11 HPG 6  
HPG H12 2H1 H 0 1 N N N 45.367 1.933  32.716 -0.540 0.620  -2.376 H12 HPG 7  
HPG H21 1H2 H 0 1 N N N 45.206 0.949  35.036 1.679  0.351  -0.267 H21 HPG 8  
HPG H22 2H2 H 0 1 N N N 43.964 0.258  34.119 0.000  0.000  0.000  H22 HPG 9  
HPG H31 1H3 H 0 1 N N N 46.018 -1.578 33.478 1.802  -1.468 -2.011 H31 HPG 10 
HPG H32 2H3 H 0 1 N N N 46.621 -1.048 34.964 0.090  -1.841 -1.729 H32 HPG 11 
HPG HO3 HO3 H 0 1 N N N 43.931 -1.953 34.527 1.460  -1.697 0.594  HO3 HPG 12 
HPG HO1 HO1 H 0 1 N N N 45.231 0.459  31.015 0.518  2.861  -2.056 HO1 HPG 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 
HPG O1  C1  SING N N 1  
HPG C1  C2  SING N N 2  
HPG C1  H11 SING N N 3  
HPG C1  H12 SING N N 4  
HPG C2  C3  SING N N 5  
HPG C2  H21 SING N N 6  
HPG C2  H22 SING N N 7  
HPG C3  O3  SING N N 8  
HPG C3  H31 SING N N 9  
HPG C3  H32 SING N N 10 
HPG O3  HO3 SING N N 11 
HPG HO1 O1  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 
HPG SMILES           ACDLabs              10.04 OCCCO                                 
HPG InChI            InChI                1.02b InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 
HPG InChIKey         InChI                1.02b YPFDHNVEDLHUCE-UHFFFAOYAS             
HPG SMILES_CANONICAL CACTVS               3.341 OCCCO                                 
HPG SMILES           CACTVS               3.341 OCCCO                                 
HPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CO)CO                               
HPG SMILES           "OpenEye OEToolkits" 1.5.0 C(CO)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 
HPG "SYSTEMATIC NAME" ACDLabs              10.04 propane-1,3-diol 
HPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propane-1,3-diol 
# 
