data_PE5
# 
_chem_comp.id                                    PE5 
_chem_comp.name                                  3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H38 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE GLYCOL PEG400" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-22 
_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                        398.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PE5 
_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 
PE5 C48  C48  C 0 1 N N N 30.058 23.319 -3.690 1.688  1.015  11.134  C48  PE5 1  
PE5 C50  C50  C 0 1 N N N 30.087 21.955 -4.407 1.637  -0.248 10.273  C50  PE5 2  
PE5 O1   O1   O 0 1 N N N 31.370 21.366 -4.154 0.470  -0.216 9.449   O1   PE5 3  
PE5 C1   C1   C 0 1 N N N 31.421 20.089 -4.522 0.479  -1.416 8.673   C1   PE5 4  
PE5 C2   C2   C 0 1 N N N 32.669 19.319 -4.053 -0.750 -1.444 7.763   C2   PE5 5  
PE5 O2   O2   O 0 1 N N N 32.744 19.144 -2.711 -0.723 -0.313 6.891   O2   PE5 6  
PE5 C3   C3   C 0 1 N N N 34.062 19.068 -2.182 -1.891 -0.396 6.071   C3   PE5 7  
PE5 C4   C4   C 0 1 N N N 34.799 17.856 -2.757 -1.923 0.792  5.108   C4   PE5 8  
PE5 O3   O3   O 0 1 N N N 33.957 16.712 -2.467 -0.758 0.767  4.281   O3   PE5 9  
PE5 C5   C5   C 0 1 N N N 34.552 15.542 -3.062 -0.847 1.895  3.409   C5   PE5 10 
PE5 C6   C6   C 0 1 N N N 33.868 14.308 -2.516 0.376  1.928  2.492   C6   PE5 11 
PE5 O4   O4   O 0 1 N N N 34.254 14.226 -1.119 0.423  0.729  1.716   O4   PE5 12 
PE5 C7   C7   C 0 1 N N N 33.459 13.257 -0.448 1.581  0.820  0.884   C7   PE5 13 
PE5 C8   C8   C 0 1 N N N 34.287 12.813 0.765  1.690  -0.439 0.023   C8   PE5 14 
PE5 O5   O5   O 0 1 N N N 34.293 13.925 1.673  0.525  -0.559 -0.794  O5   PE5 15 
PE5 C9   C9   C 0 1 N N N 34.968 13.593 2.881  0.686  -1.748 -1.571  C9   PE5 16 
PE5 C10  C10  C 0 1 N N N 34.882 14.836 3.748  -0.533 -1.937 -2.474  C10  PE5 17 
PE5 O6   O6   O 0 1 N N N 33.550 14.898 4.334  -0.659 -0.812 -3.346  O6   PE5 18 
PE5 C11  C11  C 0 1 N N N 32.651 15.648 3.455  -1.810 -1.047 -4.159  C11  PE5 19 
PE5 C12  C12  C 0 1 N N N 31.283 15.691 4.068  -2.003 0.127  -5.121  C12  PE5 20 
PE5 O7   O7   O 0 1 N N N 31.397 16.433 5.250  -0.849 0.254  -5.954  O7   PE5 21 
PE5 C13  C13  C 0 1 N N N 30.122 16.422 5.921  -1.089 1.361  -6.826  C13  PE5 22 
PE5 C14  C14  C 0 1 N N N 30.169 17.509 7.024  0.115  1.553  -7.749  C14  PE5 23 
PE5 O8   O8   O 0 1 N N N 30.101 18.749 6.262  0.313  0.370  -8.526  O8   PE5 24 
PE5 C15  C15  C 0 1 N N N 29.928 19.884 7.109  1.445  0.611  -9.364  C15  PE5 25 
PE5 C16  C16  C 0 1 N N N 31.012 20.945 6.872  1.713  -0.623 -10.227 C16  PE5 26 
PE5 O52  O52  O 0 1 N N N 31.000 21.429 5.543  0.568  -0.894 -11.039 O52  PE5 27 
PE5 H481 1H48 H 0 0 N N N 30.907 23.982 -3.980 2.578  0.991  11.763  H481 PE5 28 
PE5 H482 2H48 H 0 0 N N N 29.061 23.777 -3.887 1.723  1.893  10.489  H482 PE5 29 
PE5 H483 3H48 H 0 0 N N N 30.297 23.245 -2.603 0.800  1.062  11.764  H483 PE5 30 
PE5 H501 1H50 H 0 0 N N N 29.848 22.029 -5.494 2.525  -0.295 9.644   H501 PE5 31 
PE5 H502 2H50 H 0 0 N N N 29.239 21.292 -4.117 1.602  -1.126 10.918  H502 PE5 32 
PE5 H11  1H1  H 0 1 N N N 31.312 20.005 -5.628 1.383  -1.448 8.064   H11  PE5 33 
PE5 H12  2H1  H 0 1 N N N 30.497 19.558 -4.193 0.459  -2.279 9.339   H12  PE5 34 
PE5 H21  1H2  H 0 1 N N N 33.595 19.809 -4.434 -0.743 -2.360 7.172   H21  PE5 35 
PE5 H22  2H2  H 0 1 N N N 32.742 18.338 -4.578 -1.653 -1.412 8.372   H22  PE5 36 
PE5 H31  1H3  H 0 1 N N N 34.062 19.063 -1.067 -1.869 -1.325 5.501   H31  PE5 37 
PE5 H32  2H3  H 0 1 N N N 34.630 20.014 -2.344 -2.779 -0.377 6.702   H32  PE5 38 
PE5 H41  1H4  H 0 1 N N N 35.844 17.749 -2.382 -2.814 0.728  4.483   H41  PE5 39 
PE5 H42  2H4  H 0 1 N N N 35.056 17.960 -3.837 -1.945 1.720  5.678   H42  PE5 40 
PE5 H51  1H5  H 0 1 N N N 35.658 15.511 -2.922 -1.751 1.818  2.805   H51  PE5 41 
PE5 H52A 2H5  H 0 0 N N N 34.536 15.578 -4.176 -0.882 2.810  4.001   H52A PE5 42 
PE5 H61  1H6  H 0 1 N N N 34.091 13.382 -3.095 0.309  2.789  1.826   H61  PE5 43 
PE5 H62  2H6  H 0 1 N N N 32.764 14.303 -2.675 1.281  2.006  3.095   H62  PE5 44 
PE5 H71  1H7  H 0 1 N N N 33.135 12.414 -1.101 1.498  1.694  0.239   H71  PE5 45 
PE5 H72  2H7  H 0 1 N N N 32.438 13.620 -0.185 2.470  0.911  1.508   H72  PE5 46 
PE5 H81  1H8  H 0 1 N N N 35.308 12.453 0.498  2.574  -0.370 -0.611  H81  PE5 47 
PE5 H82  2H8  H 0 1 N N N 33.925 11.865 1.227  1.773  -1.314 0.668   H82  PE5 48 
PE5 H91  1H9  H 0 1 N N N 36.009 13.225 2.726  1.583  -1.663 -2.185  H91  PE5 49 
PE5 H92  2H9  H 0 1 N N N 34.576 12.674 3.375  0.782  -2.606 -0.906  H92  PE5 50 
PE5 H101 1H10 H 0 0 N N N 35.149 15.765 3.192  -0.411 -2.844 -3.066  H101 PE5 51 
PE5 H102 2H10 H 0 0 N N N 35.690 14.880 4.515  -1.430 -2.023 -1.860  H102 PE5 52 
PE5 H111 1H11 H 0 0 N N N 32.637 15.241 2.417  -1.671 -1.965 -4.730  H111 PE5 53 
PE5 H112 2H11 H 0 0 N N N 33.041 16.666 3.220  -2.691 -1.144 -3.524  H112 PE5 54 
PE5 H121 1H12 H 0 0 N N N 30.838 14.681 4.223  -2.881 -0.051 -5.742  H121 PE5 55 
PE5 H122 2H12 H 0 0 N N N 30.502 16.083 3.375  -2.142 1.045  -4.551  H122 PE5 56 
PE5 H131 1H13 H 0 0 N N N 29.845 15.416 6.313  -1.979 1.166  -7.424  H131 PE5 57 
PE5 H132 2H13 H 0 0 N N N 29.262 16.547 5.223  -1.240 2.264  -6.233  H132 PE5 58 
PE5 H141 1H14 H 0 0 N N N 31.041 17.434 7.715  -0.067 2.398  -8.414  H141 PE5 59 
PE5 H142 2H14 H 0 0 N N N 29.390 17.405 7.815  1.004  1.748  -7.151  H142 PE5 60 
PE5 H151 1H15 H 0 0 N N N 29.881 19.586 8.182  1.245  1.467  -10.008 H151 PE5 61 
PE5 H152 2H15 H 0 0 N N N 28.906 20.317 7.003  2.318  0.818  -8.745  H152 PE5 62 
PE5 H161 1H16 H 0 0 N N N 32.021 20.562 7.154  2.576  -0.440 -10.866 H161 PE5 63 
PE5 H162 2H16 H 0 0 N N N 30.929 21.779 7.607  1.912  -1.480 -9.583  H162 PE5 64 
PE5 H52  H52  H 0 1 N N N 31.671 22.086 5.396  0.778  -1.678 -11.565 H52  PE5 65 
# 
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 
PE5 C48 C50  SING N N 1  
PE5 C48 H481 SING N N 2  
PE5 C48 H482 SING N N 3  
PE5 C48 H483 SING N N 4  
PE5 C50 O1   SING N N 5  
PE5 C50 H501 SING N N 6  
PE5 C50 H502 SING N N 7  
PE5 O1  C1   SING N N 8  
PE5 C1  C2   SING N N 9  
PE5 C1  H11  SING N N 10 
PE5 C1  H12  SING N N 11 
PE5 C2  O2   SING N N 12 
PE5 C2  H21  SING N N 13 
PE5 C2  H22  SING N N 14 
PE5 O2  C3   SING N N 15 
PE5 C3  C4   SING N N 16 
PE5 C3  H31  SING N N 17 
PE5 C3  H32  SING N N 18 
PE5 C4  O3   SING N N 19 
PE5 C4  H41  SING N N 20 
PE5 C4  H42  SING N N 21 
PE5 O3  C5   SING N N 22 
PE5 C5  C6   SING N N 23 
PE5 C5  H51  SING N N 24 
PE5 C5  H52A SING N N 25 
PE5 C6  O4   SING N N 26 
PE5 C6  H61  SING N N 27 
PE5 C6  H62  SING N N 28 
PE5 O4  C7   SING N N 29 
PE5 C7  C8   SING N N 30 
PE5 C7  H71  SING N N 31 
PE5 C7  H72  SING N N 32 
PE5 C8  O5   SING N N 33 
PE5 C8  H81  SING N N 34 
PE5 C8  H82  SING N N 35 
PE5 O5  C9   SING N N 36 
PE5 C9  C10  SING N N 37 
PE5 C9  H91  SING N N 38 
PE5 C9  H92  SING N N 39 
PE5 C10 O6   SING N N 40 
PE5 C10 H101 SING N N 41 
PE5 C10 H102 SING N N 42 
PE5 O6  C11  SING N N 43 
PE5 C11 C12  SING N N 44 
PE5 C11 H111 SING N N 45 
PE5 C11 H112 SING N N 46 
PE5 C12 O7   SING N N 47 
PE5 C12 H121 SING N N 48 
PE5 C12 H122 SING N N 49 
PE5 O7  C13  SING N N 50 
PE5 C13 C14  SING N N 51 
PE5 C13 H131 SING N N 52 
PE5 C13 H132 SING N N 53 
PE5 C14 O8   SING N N 54 
PE5 C14 H141 SING N N 55 
PE5 C14 H142 SING N N 56 
PE5 O8  C15  SING N N 57 
PE5 C15 C16  SING N N 58 
PE5 C15 H151 SING N N 59 
PE5 C15 H152 SING N N 60 
PE5 C16 O52  SING N N 61 
PE5 C16 H161 SING N N 62 
PE5 C16 H162 SING N N 63 
PE5 O52 H52  SING N N 64 
# 
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 
PE5 SMILES           ACDLabs              10.04 O(CCOCCOCC)CCOCCOCCOCCOCCOCCO                                                                             
PE5 InChI            InChI                1.02b InChI=1/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3 
PE5 InChIKey         InChI                1.02b CUDPPTPIUWYGFI-UHFFFAOYAF                                                                                 
PE5 SMILES_CANONICAL CACTVS               3.341 CCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                               
PE5 SMILES           CACTVS               3.341 CCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                               
PE5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                               
PE5 SMILES           "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                               
# 
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 
PE5 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol                                            
PE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
