data_PGF
# 
_chem_comp.id                                    PGF 
_chem_comp.name                                  2,5,8,11-TETRAOXATRIDECANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        192.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PGF 
_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        ? 
_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 
PGF C7   C7   C 0 1 N N N 28.018 -3.400 66.423 -5.288 1.598  -1.115 C7   PGF 1  
PGF C8   C8   C 0 1 N N N 27.454 -2.095 65.844 -4.566 1.258  0.190  C8   PGF 2  
PGF O5   O5   O 0 1 N N N 27.403 -1.076 66.858 -3.646 0.188  -0.040 O5   PGF 3  
PGF C9   C9   C 0 1 N N N 28.754 -0.700 67.253 -3.007 -0.083 1.209  C9   PGF 4  
PGF C10  C10  C 0 1 N N N 28.809 0.764  67.688 -2.004 -1.224 1.032  C10  PGF 5  
PGF O6   O6   O 0 1 N N N 28.260 1.590  66.610 -0.957 -0.807 0.153  O6   PGF 6  
PGF C11  C11  C 0 1 N N N 28.907 2.859  66.552 -0.058 -1.911 0.028  C11  PGF 7  
PGF C12  C12  C 0 1 N N N 30.308 2.681  66.030 1.093  -1.528 -0.904 C12  PGF 8  
PGF O7   O7   O 0 1 N N N 30.228 1.578  65.118 1.861  -0.480 -0.309 O7   PGF 9  
PGF C13  C13  C 0 1 N N N 31.465 0.838  65.017 2.914  -0.169 -1.223 C13  PGF 10 
PGF C14  C14  C 0 1 N N N 31.733 0.606  63.542 3.779  0.952  -0.642 C14  PGF 11 
PGF O8   O8   O 0 1 N N N 32.426 1.787  63.075 4.430  0.487  0.542  O8   PGF 12 
PGF C15  C15  C 0 1 N N N 32.731 1.730  61.653 5.218  1.573  1.034  C15  PGF 13 
PGF H71  1H7  H 0 1 N N N 27.317 -3.803 67.169 -4.558 1.902  -1.866 H71  PGF 14 
PGF H72  2H7  H 0 1 N N N 28.988 -3.200 66.901 -5.831 0.722  -1.469 H72  PGF 15 
PGF H73  3H7  H 0 1 N N N 28.153 -4.133 65.614 -5.989 2.414  -0.940 H73  PGF 16 
PGF H81  1H8  H 0 1 N N N 26.435 -2.280 65.473 -4.023 2.134  0.544  H81  PGF 17 
PGF H82  2H8  H 0 1 N N N 28.102 -1.755 65.023 -5.295 0.954  0.941  H82  PGF 18 
PGF H91  1H9  H 0 1 N N N 29.423 -0.836 66.391 -2.484 0.811  1.550  H91  PGF 19 
PGF H92  2H9  H 0 1 N N N 29.071 -1.335 68.093 -3.756 -0.369 1.947  H92  PGF 20 
PGF H101 1H10 H 0 0 N N N 29.849 1.057  67.894 -1.581 -1.490 2.000  H101 PGF 21 
PGF H102 2H10 H 0 0 N N N 28.215 0.903  68.603 -2.511 -2.091 0.607  H102 PGF 22 
PGF H111 1H11 H 0 0 N N N 28.943 3.300  67.559 0.340  -2.168 1.010  H111 PGF 23 
PGF H112 2H11 H 0 0 N N N 28.347 3.527  65.881 -0.590 -2.768 -0.384 H112 PGF 24 
PGF H121 1H12 H 0 0 N N N 31.027 2.492  66.840 1.730  -2.396 -1.070 H121 PGF 25 
PGF H122 2H12 H 0 0 N N N 30.656 3.590  65.518 0.690  -1.186 -1.857 H122 PGF 26 
PGF H131 1H13 H 0 0 N N N 31.390 -0.119 65.553 3.528  -1.055 -1.384 H131 PGF 27 
PGF H132 2H13 H 0 0 N N N 32.289 1.412  65.467 2.488  0.156  -2.172 H132 PGF 28 
PGF H141 1H14 H 0 0 N N N 30.799 0.440  62.984 4.527  1.250  -1.376 H141 PGF 29 
PGF H142 2H14 H 0 0 N N N 32.352 -0.291 63.396 3.149  1.807  -0.397 H142 PGF 30 
PGF H151 1H15 H 0 0 N N N 33.307 0.818  61.438 5.948  1.863  0.279  H151 PGF 31 
PGF H152 2H15 H 0 0 N N N 33.322 2.613  61.369 4.569  2.420  1.257  H152 PGF 32 
PGF H153 3H15 H 0 0 N N N 31.794 1.716  61.077 5.737  1.263  1.941  H153 PGF 33 
# 
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 
PGF C7  C8   SING N N 1  
PGF C7  H71  SING N N 2  
PGF C7  H72  SING N N 3  
PGF C7  H73  SING N N 4  
PGF C8  O5   SING N N 5  
PGF C8  H81  SING N N 6  
PGF C8  H82  SING N N 7  
PGF O5  C9   SING N N 8  
PGF C9  C10  SING N N 9  
PGF C9  H91  SING N N 10 
PGF C9  H92  SING N N 11 
PGF C10 O6   SING N N 12 
PGF C10 H101 SING N N 13 
PGF C10 H102 SING N N 14 
PGF O6  C11  SING N N 15 
PGF C11 C12  SING N N 16 
PGF C11 H111 SING N N 17 
PGF C11 H112 SING N N 18 
PGF C12 O7   SING N N 19 
PGF C12 H121 SING N N 20 
PGF C12 H122 SING N N 21 
PGF O7  C13  SING N N 22 
PGF C13 C14  SING N N 23 
PGF C13 H131 SING N N 24 
PGF C13 H132 SING N N 25 
PGF C14 O8   SING N N 26 
PGF C14 H141 SING N N 27 
PGF C14 H142 SING N N 28 
PGF O8  C15  SING N N 29 
PGF C15 H151 SING N N 30 
PGF C15 H152 SING N N 31 
PGF C15 H153 SING N N 32 
# 
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 
PGF SMILES           ACDLabs              10.04 O(C)CCOCCOCCOCC                                             
PGF InChI            InChI                1.02b InChI=1/C9H20O4/c1-3-11-6-7-13-9-8-12-5-4-10-2/h3-9H2,1-2H3 
PGF InChIKey         InChI                1.02b JRRDISHSXWGFRF-UHFFFAOYAC                                   
PGF SMILES_CANONICAL CACTVS               3.341 CCOCCOCCOCCOC                                               
PGF SMILES           CACTVS               3.341 CCOCCOCCOCCOC                                               
PGF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOC                                               
PGF SMILES           "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOC                                               
# 
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 
PGF "SYSTEMATIC NAME" ACDLabs              10.04 2,5,8,11-tetraoxatridecane                   
PGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane 
# 
