data_PGE
#

_chem_comp.id                                   PGE
_chem_comp.name                                 "TRIETHYLENE GLYCOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H14 O4"
_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                        PIG
_chem_comp.formula_weight                       150.173
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PGE
_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       1A9Z
_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
PGE  C1   C1   C  0  1  N  N  N  17.426  -18.983  34.619   0.913  -0.458   3.484  C1   PGE   1  
PGE  O1   O1   O  0  1  N  N  N  16.494  -20.091  34.469   0.931   0.939   3.780  O1   PGE   2  
PGE  C2   C2   C  0  1  N  N  N  18.414  -19.395  35.679  -0.314  -0.783   2.630  C2   PGE   3  
PGE  O2   O2   O  0  1  N  N  N  18.115  -19.207  37.088  -0.256  -0.039   1.411  O2   PGE   4  
PGE  C3   C3   C  0  1  N  N  N  19.155  -19.593  37.990  -1.423  -0.383   0.662  C3   PGE   5  
PGE  C4   C4   C  0  1  N  N  N  19.011  -20.990  38.642  -1.423   0.383  -0.662  C4   PGE   6  
PGE  O4   O4   O  0  1  N  N  N  19.799  -25.688  37.301   0.931  -0.938  -3.780  O4   PGE   7  
PGE  C6   C6   C  0  1  N  N  N  20.249  -24.528  38.052   0.912   0.459  -3.484  C6   PGE   8  
PGE  C5   C5   C  0  1  N  N  N  19.106  -23.532  38.175  -0.314   0.783  -2.630  C5   PGE   9  
PGE  O3   O3   O  0  1  N  N  N  19.485  -22.145  37.900  -0.256   0.039  -1.411  O3   PGE  10  
PGE  H1   H1   H  0  1  N  N  N  17.908  -18.678  33.660   1.817  -0.726   2.937  H1   PGE  11  
PGE  H12  2H1  H  0  1  N  N  N  16.924  -18.011  34.836   0.869  -1.026   4.414  H12  PGE  12  
PGE  HO1  HO1  H  0  1  N  N  N  15.871  -19.831  33.800   1.718   1.100   4.318  HO1  PGE  13  
PGE  H2   H2   H  0  1  N  N  N  18.668  -20.468  35.518  -0.328  -1.849   2.404  H2   PGE  14  
PGE  H22  2H2  H  0  1  N  N  N  19.386  -18.895  35.460  -1.218  -0.515   3.177  H22  PGE  15  
PGE  H3   H3   H  0  1  N  N  N  20.143  -19.514  37.481  -1.423  -1.455   0.461  H3   PGE  16  
PGE  H32  2H3  H  0  1  N  N  N  19.274  -18.817  38.782  -2.313  -0.121   1.233  H32  PGE  17  
PGE  H4   H4   H  0  1  N  N  N  19.498  -20.976  39.644  -2.313   0.120  -1.233  H4   PGE  18  
PGE  H42  2H4  H  0  1  N  N  N  17.944  -21.151  38.925  -1.423   1.454  -0.461  H42  PGE  19  
PGE  HO4  HO4  H  0  1  N  N  N  20.512  -26.310  37.224   1.718  -1.099  -4.318  HO4  PGE  20  
PGE  H6   H6   H  0  1  N  N  N  20.674  -24.806  39.044   0.868   1.026  -4.414  H6   PGE  21  
PGE  H62  2H6  H  0  1  N  N  N  21.163  -24.068  37.610   1.816   0.727  -2.937  H62  PGE  22  
PGE  H5   H5   H  0  1  N  N  N  18.250  -23.838  37.528  -1.218   0.515  -3.177  H5   PGE  23  
PGE  H52  2H5  H  0  1  N  N  N  18.624  -23.613  39.177  -0.329   1.849  -2.404  H52  PGE  24  
#   #
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
PGE  C1  O1   SING  N  N   1  
PGE  C1  C2   SING  N  N   2  
PGE  C1  H1   SING  N  N   3  
PGE  C1  H12  SING  N  N   4  
PGE  O1  HO1  SING  N  N   5  
PGE  C2  O2   SING  N  N   6  
PGE  C2  H2   SING  N  N   7  
PGE  C2  H22  SING  N  N   8  
PGE  O2  C3   SING  N  N   9  
PGE  C3  C4   SING  N  N  10  
PGE  C3  H3   SING  N  N  11  
PGE  C3  H32  SING  N  N  12  
PGE  C4  O3   SING  N  N  13  
PGE  C4  H4   SING  N  N  14  
PGE  C4  H42  SING  N  N  15  
PGE  O4  C6   SING  N  N  16  
PGE  O4  HO4  SING  N  N  17  
PGE  C6  C5   SING  N  N  18  
PGE  C6  H6   SING  N  N  19  
PGE  C6  H62  SING  N  N  20  
PGE  C5  O3   SING  N  N  21  
PGE  C5  H5   SING  N  N  22  
PGE  C5  H52  SING  N  N  23  
#   #
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
PGE  SMILES            ACDLabs               10.04  OCCOCCOCCO  
PGE  SMILES_CANONICAL  CACTVS                3.341  OCCOCCOCCO  
PGE  SMILES            CACTVS                3.341  OCCOCCOCCO  
PGE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(COCCOCCO)O"  
PGE  SMILES            "OpenEye OEToolkits"  1.5.0  "C(COCCOCCO)O"  
PGE  InChI             InChI                 1.03   "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2"  
PGE  InChIKey          InChI                 1.03   ZIBGPFATKBEMQZ-UHFFFAOYSA-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
PGE  "SYSTEMATIC NAME"  ACDLabs               10.04  "2,2'-[ethane-1,2-diylbis(oxy)]diethanol"  
PGE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[2-(2-hydroxyethoxy)ethoxy]ethanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PGE  "Create component"   1999-07-08  RCSB  
PGE  "Modify descriptor"  2011-06-04  RCSB  
##
