data_1PE
# 
_chem_comp.id                                    1PE 
_chem_comp.name                                  "PENTAETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H22 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PEG400 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        238.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PE 
_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        1SCF 
_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 
1PE OH2  OH2  O 0 1 N N N 18.016 39.096 31.870 -0.358 -1.024 6.347  OH2  1PE 1  
1PE C12  C12  C 0 1 N N N 19.233 39.467 31.241 -1.523 -0.910 5.529  C12  1PE 2  
1PE C22  C22  C 0 1 N N N 20.344 39.764 32.285 -1.447 0.378  4.709  C22  1PE 3  
1PE OH3  OH3  O 0 1 N N N 21.455 40.455 31.657 -0.284 0.347  3.879  OH3  1PE 4  
1PE C13  C13  C 0 1 N N N 21.887 42.392 30.182 0.957  1.603  2.229  C13  1PE 5  
1PE C23  C23  C 0 1 N N N 20.971 41.737 31.213 -0.269 1.572  3.143  C23  1PE 6  
1PE OH4  OH4  O 0 1 N N N 23.085 42.870 30.757 0.903  0.501  1.321  OH4  1PE 7  
1PE C14  C14  C 0 1 N N N 24.265 44.731 31.534 2.073  -0.572 -0.500 C14  1PE 8  
1PE C24  C24  C 0 1 N N N 22.866 44.120 31.391 2.069  0.585  0.500  C24  1PE 9  
1PE OH5  OH5  O 0 1 N N N 25.158 43.676 31.917 0.906  -0.495 -1.321 OH5  1PE 10 
1PE C15  C15  C 0 1 N N N 27.396 42.942 31.976 -0.260 -1.573 -3.143 C15  1PE 11 
1PE C25  C25  C 0 1 N N N 26.476 44.138 32.222 0.967  -1.597 -2.229 C25  1PE 12 
1PE OH6  OH6  O 0 1 N N N 26.797 41.817 32.602 -0.282 -0.349 -3.879 OH6  1PE 13 
1PE C16  C16  C 0 1 N N N 28.795 40.537 32.878 -1.529 0.901  -5.529 C16  1PE 14 
1PE C26  C26  C 0 1 N N N 27.405 40.589 32.251 -1.445 -0.387 -4.709 C26  1PE 15 
1PE OH7  OH7  O 0 1 N N N 29.817 40.999 31.987 -0.364 1.022  -6.347 OH7  1PE 16 
1PE HO2  HO2  H 0 1 N N N 17.336 38.914 31.231 -0.445 -1.848 6.846  HO2  1PE 17 
1PE H121 1H12 H 0 0 N N N 19.561 38.699 30.502 -1.580 -1.766 4.856  H121 1PE 18 
1PE H122 2H12 H 0 0 N N N 19.087 40.325 30.544 -2.411 -0.887 6.162  H122 1PE 19 
1PE H221 1H22 H 0 0 N N N 19.949 40.325 33.163 -2.337 0.465  4.085  H221 1PE 20 
1PE H222 2H22 H 0 0 N N N 20.674 38.839 32.814 -1.391 1.234  5.382  H222 1PE 21 
1PE H131 1H13 H 0 0 N N N 22.095 41.701 29.332 0.968  2.537  1.667  H131 1PE 22 
1PE H132 2H13 H 0 0 N N N 21.355 43.200 29.627 1.861  1.531  2.834  H132 1PE 23 
1PE H231 1H23 H 0 0 N N N 19.928 41.657 30.826 -1.174 1.643  2.538  H231 1PE 24 
1PE H232 2H23 H 0 0 N N N 20.792 42.417 32.078 -0.228 2.412  3.835  H232 1PE 25 
1PE H141 1H14 H 0 0 N N N 24.598 45.272 30.618 2.963  -0.508 -1.126 H141 1PE 26 
1PE H142 2H14 H 0 0 N N N 24.291 45.598 32.233 2.076  -1.519 0.039  H142 1PE 27 
1PE H241 1H24 H 0 0 N N N 22.135 44.775 30.862 2.066  1.532  -0.039 H241 1PE 28 
1PE H242 2H24 H 0 0 N N N 22.300 44.050 32.349 2.959  0.526  1.126  H242 1PE 29 
1PE H151 1H15 H 0 0 N N N 27.616 42.775 30.895 -0.213 -2.413 -3.835 H151 1PE 30 
1PE H152 2H15 H 0 0 N N N 28.444 43.121 32.310 -1.163 -1.650 -2.538 H152 1PE 31 
1PE H251 1H25 H 0 0 N N N 26.771 45.053 31.658 1.871  -1.519 -2.834 H251 1PE 32 
1PE H252 2H25 H 0 0 N N N 26.572 44.574 33.243 0.984  -2.530 -1.667 H252 1PE 33 
1PE H161 1H16 H 0 0 N N N 28.821 41.095 33.842 -2.416 0.871  -6.162 H161 1PE 34 
1PE H162 2H16 H 0 0 N N N 29.025 39.514 33.257 -1.591 1.756  -4.856 H162 1PE 35 
1PE H261 1H26 H 0 0 N N N 26.779 39.708 32.526 -1.383 -1.243 -5.382 H261 1PE 36 
1PE H262 2H26 H 0 0 N N N 27.427 40.423 31.148 -2.334 -0.480 -4.085 H262 1PE 37 
1PE HO7  HO7  H 0 1 N N N 30.682 40.966 32.377 -0.457 1.845  -6.846 HO7  1PE 38 
# 
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 
1PE OH2 C12  SING N N 1  
1PE OH2 HO2  SING N N 2  
1PE C12 C22  SING N N 3  
1PE C12 H121 SING N N 4  
1PE C12 H122 SING N N 5  
1PE C22 OH3  SING N N 6  
1PE C22 H221 SING N N 7  
1PE C22 H222 SING N N 8  
1PE OH3 C23  SING N N 9  
1PE C13 C23  SING N N 10 
1PE C13 OH4  SING N N 11 
1PE C13 H131 SING N N 12 
1PE C13 H132 SING N N 13 
1PE C23 H231 SING N N 14 
1PE C23 H232 SING N N 15 
1PE OH4 C24  SING N N 16 
1PE C14 C24  SING N N 17 
1PE C14 OH5  SING N N 18 
1PE C14 H141 SING N N 19 
1PE C14 H142 SING N N 20 
1PE C24 H241 SING N N 21 
1PE C24 H242 SING N N 22 
1PE OH5 C25  SING N N 23 
1PE C15 C25  SING N N 24 
1PE C15 OH6  SING N N 25 
1PE C15 H151 SING N N 26 
1PE C15 H152 SING N N 27 
1PE C25 H251 SING N N 28 
1PE C25 H252 SING N N 29 
1PE OH6 C26  SING N N 30 
1PE C16 C26  SING N N 31 
1PE C16 OH7  SING N N 32 
1PE C16 H161 SING N N 33 
1PE C16 H162 SING N N 34 
1PE C26 H261 SING N N 35 
1PE C26 H262 SING N N 36 
1PE OH7 HO7  SING N N 37 
# 
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 
1PE SMILES           ACDLabs              10.04 O(CCO)CCOCCOCCOCCO                                                      
1PE InChI            InChI                1.02b InChI=1/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2 
1PE InChIKey         InChI                1.02b JLFNLZLINWHATN-UHFFFAOYAI                                               
1PE SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCO                                                        
1PE SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCO                                                        
1PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCO)O                                                      
1PE SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCO)O                                                      
# 
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 
1PE "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12-tetraoxatetradecane-1,14-diol                   
1PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol 
# 
