data_PE8
# 
_chem_comp.id                                    PE8 
_chem_comp.name                                  3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H34 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-07 
_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                        370.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PE8 
_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 
PE8 O1   O1   O 0 1 N N N -16.908 6.428  1.177  0.833  0.573  10.233  O1   PE8 1  
PE8 C2   C2   C 0 1 N N N -17.879 5.377  0.985  1.575  -0.380 9.471   C2   PE8 2  
PE8 C3   C3   C 0 1 N N N -17.434 4.112  1.773  0.614  -1.204 8.611   C3   PE8 3  
PE8 O4   O4   O 0 1 N N N -17.680 4.265  3.207  -0.096 -0.335 7.726   O4   PE8 4  
PE8 C5   C5   C 0 1 N N N -16.997 3.230  3.996  -0.973 -1.159 6.955   C5   PE8 5  
PE8 C6   C6   C 0 1 N N N -15.562 3.723  4.452  -1.768 -0.286 5.981   C6   PE8 6  
PE8 O7   O7   O 0 1 N N N -14.510 2.796  4.071  -0.866 0.397  5.109   O7   PE8 7  
PE8 C8   C8   C 0 1 N N N -13.191 3.414  4.115  -1.665 1.191  4.229   C8   PE8 8  
PE8 C9   C9   C 0 1 N N N -12.121 2.326  3.790  -0.756 1.953  3.264   C9   PE8 9  
PE8 O10  O10  O 0 1 N N N -11.094 2.772  2.791  0.013  1.023  2.499   O10  PE8 10 
PE8 C11  C11  C 0 1 N N N -10.125 1.693  2.422  0.838  1.792  1.621   C11  PE8 11 
PE8 C12  C12  C 0 1 N N N -11.033 0.753  1.652  1.692  0.851  0.769   C12  PE8 12 
PE8 O13  O13  O 0 1 N N N -10.291 -0.253 0.975  0.841  0.000  0.000   O13  PE8 13 
PE8 C14  C14  C 0 1 N N N -11.228 -1.096 0.262  1.693  -0.849 -0.769  C14  PE8 14 
PE8 C15  C15  C 0 1 N N N -11.853 -0.347 -0.965 0.840  -1.791 -1.621  C15  PE8 15 
PE8 O16  O16  O 0 1 N N N -12.695 -1.188 -1.824 0.015  -1.023 -2.499  O16  PE8 16 
PE8 C17  C17  C 0 1 N N N -13.226 -0.398 -2.962 -0.753 -1.954 -3.263  C17  PE8 17 
PE8 C18  C18  C 0 1 N N N -12.103 0.185  -3.897 -1.663 -1.193 -4.229  C18  PE8 18 
PE8 O19  O19  O 0 1 N N N -12.483 0.125  -5.300 -0.866 -0.398 -5.109  O19  PE8 19 
PE8 C20  C20  C 0 1 N N N -13.518 1.087  -5.593 -1.769 0.284  -5.981  C20  PE8 20 
PE8 C21  C21  C 0 1 N N N -13.254 1.809  -6.936 -0.975 1.158  -6.955  C21  PE8 21 
PE8 O22  O22  O 0 1 N N N -13.956 1.113  -8.012 -0.097 0.335  -7.726  O22  PE8 22 
PE8 C23  C23  C 0 1 N N N -15.389 1.205  -7.845 0.611  1.204  -8.611  C23  PE8 23 
PE8 C24  C24  C 0 1 N N N -16.115 0.534  -9.015 1.574  0.382  -9.471  C24  PE8 24 
PE8 O25  O25  O 0 1 N N N -15.623 -0.800 -9.162 0.834  -0.572 -10.233 O25  PE8 25 
PE8 HO1  HO1  H 0 1 N N N -17.180 7.201  0.696  1.475  1.070  10.760  HO1  PE8 26 
PE8 H21  1H2  H 0 1 N N N -18.058 5.161  -0.094 2.117  -1.043 10.145  H21  PE8 27 
PE8 H22  2H2  H 0 1 N N N -18.911 5.701  1.256  2.283  0.140  8.826   H22  PE8 28 
PE8 H31  1H3  H 0 1 N N N -16.369 3.854  1.566  -0.094 -1.725 9.255   H31  PE8 29 
PE8 H32  2H3  H 0 1 N N N -17.915 3.190  1.372  1.179  -1.931 8.029   H32  PE8 30 
PE8 H51  1H5  H 0 1 N N N -16.945 2.261  3.447  -1.661 -1.681 7.620   H51  PE8 31 
PE8 H52  2H5  H 0 1 N N N -17.614 2.899  4.864  -0.387 -1.887 6.394   H52  PE8 32 
PE8 H61  1H6  H 0 1 N N N -15.538 3.930  5.547  -2.354 0.441  6.542   H61  PE8 33 
PE8 H62  2H6  H 0 1 N N N -15.350 4.749  4.071  -2.436 -0.915 5.393   H62  PE8 34 
PE8 H81  1H8  H 0 1 N N N -12.994 3.932  5.083  -2.252 1.900  4.812   H81  PE8 35 
PE8 H82  2H8  H 0 1 N N N -13.113 4.303  3.447  -2.335 0.543  3.663   H82  PE8 36 
PE8 H91  1H9  H 0 1 N N N -12.609 1.380  3.458  -0.086 2.600  3.830   H91  PE8 37 
PE8 H92  2H9  H 0 1 N N N -11.631 1.964  4.724  -1.365 2.559  2.592   H92  PE8 38 
PE8 H111 1H11 H 0 0 N N N -9.567  1.235  3.272  1.487  2.441  2.208   H111 PE8 39 
PE8 H112 2H11 H 0 0 N N N -9.211  2.031  1.880  0.208  2.400  0.971   H112 PE8 40 
PE8 H121 1H12 H 0 0 N N N -11.697 1.311  0.951  2.322  0.244  1.419   H121 PE8 41 
PE8 H122 2H12 H 0 0 N N N -11.813 0.308  2.313  2.321  1.438  0.099   H122 PE8 42 
PE8 H141 1H14 H 0 0 N N N -12.016 -1.496 0.941  2.323  -1.435 -0.100  H141 PE8 43 
PE8 H142 2H14 H 0 0 N N N -10.759 -2.060 -0.044 2.322  -0.241 -1.419  H142 PE8 44 
PE8 H151 1H15 H 0 0 N N N -11.055 0.147  -1.567 0.211  -2.399 -0.971  H151 PE8 45 
PE8 H152 2H15 H 0 0 N N N -12.419 0.551  -0.625 1.490  -2.439 -2.208  H152 PE8 46 
PE8 H171 1H17 H 0 0 N N N -13.899 0.414  -2.600 -1.361 -2.561 -2.592  H171 PE8 47 
PE8 H172 2H17 H 0 0 N N N -13.959 -0.997 -3.551 -0.082 -2.601 -3.830  H172 PE8 48 
PE8 H181 1H18 H 0 0 N N N -11.125 -0.319 -3.719 -2.334 -0.547 -3.663  H181 PE8 49 
PE8 H182 2H18 H 0 0 N N N -11.822 1.221  -3.596 -2.250 -1.903 -4.812  H182 PE8 50 
PE8 H201 1H20 H 0 0 N N N -13.649 1.814  -4.757 -2.438 0.911  -5.393  H201 PE8 51 
PE8 H202 2H20 H 0 0 N N N -14.529 0.618  -5.573 -2.353 -0.444 -6.542  H202 PE8 52 
PE8 H211 1H21 H 0 0 N N N -12.165 1.920  -7.147 -0.390 1.887  -6.394  H211 PE8 53 
PE8 H212 2H21 H 0 0 N N N -13.519 2.891  -6.891 -1.663 1.678  -7.620  H212 PE8 54 
PE8 H231 1H23 H 0 0 N N N -15.721 2.260  -7.703 1.176  1.933  -8.029  H231 PE8 55 
PE8 H232 2H23 H 0 0 N N N -15.718 0.792  -6.863 -0.097 1.725  -9.255  H232 PE8 56 
PE8 H241 1H24 H 0 0 N N N -16.036 1.123  -9.958 2.283  -0.137 -8.826  H241 PE8 57 
PE8 H242 2H24 H 0 0 N N N -17.224 0.568  -8.903 2.115  1.045  -10.146 H242 PE8 58 
PE8 H25  H25  H 0 1 N N N -16.073 -1.216 -9.888 1.476  -1.068 -10.760 H25  PE8 59 
# 
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 
PE8 O1  C2   SING N N 1  
PE8 O1  HO1  SING N N 2  
PE8 C2  C3   SING N N 3  
PE8 C2  H21  SING N N 4  
PE8 C2  H22  SING N N 5  
PE8 C3  O4   SING N N 6  
PE8 C3  H31  SING N N 7  
PE8 C3  H32  SING N N 8  
PE8 O4  C5   SING N N 9  
PE8 C5  C6   SING N N 10 
PE8 C5  H51  SING N N 11 
PE8 C5  H52  SING N N 12 
PE8 C6  O7   SING N N 13 
PE8 C6  H61  SING N N 14 
PE8 C6  H62  SING N N 15 
PE8 O7  C8   SING N N 16 
PE8 C8  C9   SING N N 17 
PE8 C8  H81  SING N N 18 
PE8 C8  H82  SING N N 19 
PE8 C9  O10  SING N N 20 
PE8 C9  H91  SING N N 21 
PE8 C9  H92  SING N N 22 
PE8 O10 C11  SING N N 23 
PE8 C11 C12  SING N N 24 
PE8 C11 H111 SING N N 25 
PE8 C11 H112 SING N N 26 
PE8 C12 O13  SING N N 27 
PE8 C12 H121 SING N N 28 
PE8 C12 H122 SING N N 29 
PE8 O13 C14  SING N N 30 
PE8 C14 C15  SING N N 31 
PE8 C14 H141 SING N N 32 
PE8 C14 H142 SING N N 33 
PE8 C15 O16  SING N N 34 
PE8 C15 H151 SING N N 35 
PE8 C15 H152 SING N N 36 
PE8 O16 C17  SING N N 37 
PE8 C17 C18  SING N N 38 
PE8 C17 H171 SING N N 39 
PE8 C17 H172 SING N N 40 
PE8 C18 O19  SING N N 41 
PE8 C18 H181 SING N N 42 
PE8 C18 H182 SING N N 43 
PE8 O19 C20  SING N N 44 
PE8 C20 C21  SING N N 45 
PE8 C20 H201 SING N N 46 
PE8 C20 H202 SING N N 47 
PE8 C21 O22  SING N N 48 
PE8 C21 H211 SING N N 49 
PE8 C21 H212 SING N N 50 
PE8 O22 C23  SING N N 51 
PE8 C23 C24  SING N N 52 
PE8 C23 H231 SING N N 53 
PE8 C23 H232 SING N N 54 
PE8 C24 O25  SING N N 55 
PE8 C24 H241 SING N N 56 
PE8 C24 H242 SING N N 57 
PE8 O25 H25  SING N N 58 
# 
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 
PE8 SMILES           ACDLabs              10.04 O(CCOCCO)CCOCCOCCOCCOCCOCCO                                                                        
PE8 InChI            InChI                1.02b InChI=1/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2 
PE8 InChIKey         InChI                1.02b GLZWNFNQMJAZGY-UHFFFAOYAM                                                                          
PE8 SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCO                                                                          
PE8 SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCO                                                                          
PE8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCO)O                                                                        
PE8 SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCO)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 
PE8 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol                                          
PE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
