data_PG4
#

_chem_comp.id                                   PG4
_chem_comp.name                                 "TETRAETHYLENE GLYCOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H18 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-08-03
_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                        ?
_chem_comp.formula_weight                       194.226
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PG4
_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       1DX6
_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
PG4  O1   O1   O  0  1  N  N  N  -3.611  59.483  74.535   0.795   1.141   4.996  O1   PG4   1  
PG4  C1   C1   C  0  1  N  N  N  -2.199  59.582  74.863   1.594   0.122   4.393  C1   PG4   2  
PG4  C2   C2   C  0  1  N  N  N  -1.251  59.440  73.622   0.685  -0.893   3.697  C2   PG4   3  
PG4  O2   O2   O  0  1  N  N  N  -1.150  60.707  72.851  -0.083  -0.233   2.690  O2   PG4   4  
PG4  C3   C3   C  0  1  N  N  N   0.169  61.300  72.751  -0.907  -1.228   2.081  C3   PG4   5  
PG4  C4   C4   C  0  1  N  N  N   0.461  61.591  71.285  -1.762  -0.584   0.987  C4   PG4   6  
PG4  O3   O3   O  0  1  N  N  N   1.876  61.293  71.020  -0.910  -0.000  -0.000  O3   PG4   7  
PG4  C5   C5   C  0  1  N  N  N   2.481  61.832  69.808  -1.762   0.581  -0.988  C5   PG4   8  
PG4  C6   C6   C  0  1  N  N  N   2.438  63.354  69.867  -0.909   1.227  -2.081  C6   PG4   9  
PG4  O4   O4   O  0  1  N  N  N   3.336  63.904  68.914  -0.083   0.233  -2.690  O4   PG4  10  
PG4  C7   C7   C  0  1  N  N  N   4.515  64.500  69.463   0.685   0.894  -3.697  C7   PG4  11  
PG4  C8   C8   C  0  1  N  N  N   5.381  65.094  68.347   1.595  -0.119  -4.392  C8   PG4  12  
PG4  O5   O5   O  0  1  N  N  N   4.888  66.375  67.969   0.798  -1.140  -4.996  O5   PG4  13  
PG4  HO1  HO1  H  0  1  N  N  N  -4.185  59.569  75.286   1.405   1.759   5.422  HO1  PG4  14  
PG4  H11  H11  H  0  1  N  N  N  -1.988  60.529  75.412   2.264   0.571   3.660  H11  PG4  15  
PG4  H12  H12  H  0  1  N  N  N  -1.926  58.843  75.652   2.181  -0.381   5.161  H12  PG4  16  
PG4  H21  H21  H  0  1  N  N  N  -0.243  59.067  73.922   1.295  -1.671   3.237  H21  PG4  17  
PG4  H22  H22  H  0  1  N  N  N  -1.563  58.592  72.968   0.015  -1.343   4.430  H22  PG4  18  
PG4  H31  H31  H  0  1  N  N  N   0.281  62.202  73.396  -0.277  -2.002   1.641  H31  PG4  19  
PG4  H32  H32  H  0  1  N  N  N   0.957  60.671  73.227  -1.557  -1.674   2.834  H32  PG4  20  
PG4  H41  H41  H  0  1  N  N  N  -0.226  61.046  70.596  -2.390  -1.344   0.522  H41  PG4  21  
PG4  H42  H42  H  0  1  N  N  N   0.181  62.629  70.991  -2.391   0.189   1.427  H42  PG4  22  
PG4  H51  H51  H  0  1  N  N  N   3.511  61.442  69.638  -2.391  -0.192  -1.427  H51  PG4  23  
PG4  H52  H52  H  0  1  N  N  N   2.008  61.429  68.882  -2.392   1.340  -0.523  H52  PG4  24  
PG4  H61  H61  H  0  1  N  N  N   1.402  63.747  69.740  -1.559   1.671  -2.835  H61  PG4  25  
PG4  H62  H62  H  0  1  N  N  N   2.634  63.737  70.895  -0.280   2.001  -1.641  H62  PG4  26  
PG4  H71  H71  H  0  1  N  N  N   4.272  65.254  70.247   0.014   1.343  -4.430  H71  PG4  27  
PG4  H72  H72  H  0  1  N  N  N   5.087  63.782  70.095   1.293   1.673  -3.237  H72  PG4  28  
PG4  H81  H81  H  0  1  N  N  N   6.458  65.130  68.631   2.182   0.385  -5.160  H81  PG4  29  
PG4  H82  H82  H  0  1  N  N  N   5.463  64.405  67.473   2.266  -0.567  -3.659  H82  PG4  30  
PG4  HO5  HO5  H  0  1  N  N  N   5.424  66.743  67.277   1.409  -1.757  -5.422  HO5  PG4  31  
#   #
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
PG4  O1  C1   SING  N  N   1  
PG4  O1  HO1  SING  N  N   2  
PG4  C1  C2   SING  N  N   3  
PG4  C1  H11  SING  N  N   4  
PG4  C1  H12  SING  N  N   5  
PG4  C2  O2   SING  N  N   6  
PG4  C2  H21  SING  N  N   7  
PG4  C2  H22  SING  N  N   8  
PG4  O2  C3   SING  N  N   9  
PG4  C3  C4   SING  N  N  10  
PG4  C3  H31  SING  N  N  11  
PG4  C3  H32  SING  N  N  12  
PG4  C4  O3   SING  N  N  13  
PG4  C4  H41  SING  N  N  14  
PG4  C4  H42  SING  N  N  15  
PG4  O3  C5   SING  N  N  16  
PG4  C5  C6   SING  N  N  17  
PG4  C5  H51  SING  N  N  18  
PG4  C5  H52  SING  N  N  19  
PG4  C6  O4   SING  N  N  20  
PG4  C6  H61  SING  N  N  21  
PG4  C6  H62  SING  N  N  22  
PG4  O4  C7   SING  N  N  23  
PG4  C7  C8   SING  N  N  24  
PG4  C7  H71  SING  N  N  25  
PG4  C7  H72  SING  N  N  26  
PG4  C8  O5   SING  N  N  27  
PG4  C8  H81  SING  N  N  28  
PG4  C8  H82  SING  N  N  29  
PG4  O5  HO5  SING  N  N  30  
#   #
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
PG4  SMILES            ACDLabs               10.04  OCCOCCOCCOCCO  
PG4  SMILES_CANONICAL  CACTVS                3.341  OCCOCCOCCOCCO  
PG4  SMILES            CACTVS                3.341  OCCOCCOCCOCCO  
PG4  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(COCCOCCOCCO)O"  
PG4  SMILES            "OpenEye OEToolkits"  1.5.0  "C(COCCOCCOCCO)O"  
PG4  InChI             InChI                 1.03   "InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2"  
PG4  InChIKey          InChI                 1.03   UWHCKJMYHZGTIT-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
PG4  "SYSTEMATIC NAME"  ACDLabs               10.04  "2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol"  
PG4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[2-[2-(2-hydroxyethoxy)ethoxy]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
PG4  "Create component"   1999-08-03  RCSB  
PG4  "Modify descriptor"  2011-06-04  RCSB  
##
