data_7PE
# 
_chem_comp.id                                    7PE 
_chem_comp.name                                  2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H30 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "POLYETHYLENE GLYCOL FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-28 
_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                        310.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7PE 
_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        2DBP 
_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 
7PE C21  C21  C 0 1 N N N 48.128 -8.093 56.389 9.089  -1.069 -0.858 C21  7PE 1  
7PE C20  C20  C 0 1 N N N 47.860 -6.611 56.146 8.157  -1.077 0.355  C20  7PE 2  
7PE O19  O19  O 0 1 N N N 47.516 -5.980 57.391 7.213  -0.010 0.238  O19  7PE 3  
7PE C18  C18  C 0 1 N N N 46.866 -6.930 58.246 6.376  -0.070 1.395  C18  7PE 4  
7PE C17  C17  C 0 1 N N N 46.516 -6.275 59.573 5.338  1.052  1.331  C17  7PE 5  
7PE O16  O16  O 0 1 N N N 47.695 -5.693 60.147 4.465  0.831  0.221  O16  7PE 6  
7PE C15  C15  C 0 1 N N N 47.360 -5.151 61.432 3.523  1.905  0.216  C15  7PE 7  
7PE C14  C14  C 0 1 N N N 48.614 -4.632 62.119 2.554  1.728  -0.955 C14  7PE 8  
7PE O13  O13  O 0 1 N N N 49.168 -3.524 61.392 1.777  0.545  -0.755 O13  7PE 9  
7PE C12  C12  C 0 1 N N N 48.296 -2.388 61.492 0.896  0.436  -1.875 C12  7PE 10 
7PE C11  C11  C 0 1 N N N 48.965 -1.172 60.872 0.031  -0.817 -1.723 C11  7PE 11 
7PE O10  O10  O 0 1 N N N 50.182 -0.871 61.572 -0.821 -0.672 -0.585 O10  7PE 12 
7PE C9   C9   C 0 1 N N N 50.744 0.348  61.060 -1.599 -1.867 -0.497 C9   7PE 13 
7PE C8   C8   C 0 1 N N N 51.989 0.722  61.849 -2.538 -1.777 0.708  C8   7PE 14 
7PE O7   O7   O 0 1 N N N 52.970 -0.319 61.729 -3.482 -0.725 0.498  O7   7PE 15 
7PE C6   C6   C 0 1 N N N 54.078 -0.050 62.601 -4.326 -0.692 1.651  C6   7PE 16 
7PE C5   C5   C 0 1 N N N 55.143 -1.116 62.405 -5.366 0.419  1.490  C5   7PE 17 
7PE O4   O4   O 0 1 N N N 54.590 -2.412 62.683 -6.232 0.106  0.397  O4   7PE 18 
7PE C3   C3   C 0 1 N N N 55.630 -3.399 62.639 -7.175 1.174  0.298  C3   7PE 19 
7PE C2   C2   C 0 1 N N N 55.022 -4.792 62.836 -8.137 0.900  -0.860 C2   7PE 20 
7PE O1   O1   O 0 1 N N N 54.106 -5.066 61.775 -8.913 -0.264 -0.569 O1   7PE 21 
7PE H211 1H21 H 0 0 N N N 47.308 -8.521 56.984 9.808  -1.883 -0.769 H211 7PE 22 
7PE H212 2H21 H 0 0 N N N 49.077 -8.209 56.934 8.502  -1.202 -1.767 H212 7PE 23 
7PE H213 3H21 H 0 0 N N N 48.193 -8.617 55.424 9.619  -0.118 -0.903 H213 7PE 24 
7PE H201 1H20 H 0 0 N N N 47.029 -6.499 55.434 7.626  -2.028 0.400  H201 7PE 25 
7PE H202 2H20 H 0 0 N N N 48.762 -6.138 55.731 8.743  -0.945 1.265  H202 7PE 26 
7PE H181 1H18 H 0 0 N N N 47.543 -7.778 58.427 5.869  -1.034 1.426  H181 7PE 27 
7PE H182 2H18 H 0 0 N N N 45.945 -7.286 57.761 6.986  0.049  2.291  H182 7PE 28 
7PE H171 1H17 H 0 0 N N N 46.111 -7.033 60.259 4.757  1.062  2.253  H171 7PE 29 
7PE H172 2H17 H 0 0 N N N 45.764 -5.490 59.407 5.844  2.009  1.210  H172 7PE 30 
7PE H151 1H15 H 0 0 N N N 46.908 -5.940 62.051 2.966  1.904  1.153  H151 7PE 31 
7PE H152 2H15 H 0 0 N N N 46.647 -4.324 61.303 4.053  2.852  0.109  H152 7PE 32 
7PE H141 1H14 H 0 0 N N N 49.359 -5.440 62.156 1.892  2.592  -1.012 H141 7PE 33 
7PE H142 2H14 H 0 0 N N N 48.356 -4.302 63.136 3.118  1.640  -1.883 H142 7PE 34 
7PE H121 1H12 H 0 0 N N N 48.082 -2.185 62.552 0.256  1.316  -1.921 H121 7PE 35 
7PE H122 2H12 H 0 0 N N N 47.357 -2.600 60.959 1.481  0.364  -2.792 H122 7PE 36 
7PE H111 1H11 H 0 0 N N N 48.285 -0.310 60.942 -0.577 -0.949 -2.618 H111 7PE 37 
7PE H112 2H11 H 0 0 N N N 49.195 -1.382 59.817 0.673  -1.688 -1.588 H112 7PE 38 
7PE H91  1H9  H 0 1 N N N 50.002 1.154  61.155 -2.187 -1.986 -1.407 H91  7PE 39 
7PE H92  2H9  H 0 1 N N N 51.013 0.207  60.003 -0.936 -2.725 -0.377 H92  7PE 40 
7PE H81  1H8  H 0 1 N N N 51.723 0.851  62.909 -3.067 -2.722 0.828  H81  7PE 41 
7PE H82  2H8  H 0 1 N N N 52.403 1.661  61.454 -1.957 -1.570 1.607  H82  7PE 42 
7PE H61  1H6  H 0 1 N N N 53.735 -0.060 63.646 -4.833 -1.651 1.759  H61  7PE 43 
7PE H62  2H6  H 0 1 N N N 54.500 0.938  62.365 -3.722 -0.498 2.537  H62  7PE 44 
7PE H51  1H5  H 0 1 N N N 55.981 -0.923 63.091 -5.952 0.503  2.405  H51  7PE 45 
7PE H52  2H5  H 0 1 N N N 55.501 -1.087 61.365 -4.860 1.364  1.293  H52  7PE 46 
7PE H31  1H3  H 0 1 N N N 56.358 -3.200 63.440 -7.738 1.249  1.228  H31  7PE 47 
7PE H32  2H3  H 0 1 N N N 56.136 -3.355 61.663 -6.646 2.110  0.116  H32  7PE 48 
7PE H21  1H2  H 0 1 N N N 54.490 -4.827 63.798 -8.800 1.755  -0.992 H21  7PE 49 
7PE H22  2H2  H 0 1 N N N 55.823 -5.546 62.832 -7.568 0.737  -1.775 H22  7PE 50 
7PE HO1  HO1  H 0 1 N N N 53.225 -5.127 62.125 -9.505 -0.401 -1.321 HO1  7PE 51 
# 
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 
7PE C21 C20  SING N N 1  
7PE C21 H211 SING N N 2  
7PE C21 H212 SING N N 3  
7PE C21 H213 SING N N 4  
7PE C20 O19  SING N N 5  
7PE C20 H201 SING N N 6  
7PE C20 H202 SING N N 7  
7PE O19 C18  SING N N 8  
7PE C18 C17  SING N N 9  
7PE C18 H181 SING N N 10 
7PE C18 H182 SING N N 11 
7PE C17 O16  SING N N 12 
7PE C17 H171 SING N N 13 
7PE C17 H172 SING N N 14 
7PE O16 C15  SING N N 15 
7PE C15 C14  SING N N 16 
7PE C15 H151 SING N N 17 
7PE C15 H152 SING N N 18 
7PE C14 O13  SING N N 19 
7PE C14 H141 SING N N 20 
7PE C14 H142 SING N N 21 
7PE O13 C12  SING N N 22 
7PE C12 C11  SING N N 23 
7PE C12 H121 SING N N 24 
7PE C12 H122 SING N N 25 
7PE C11 O10  SING N N 26 
7PE C11 H111 SING N N 27 
7PE C11 H112 SING N N 28 
7PE O10 C9   SING N N 29 
7PE C9  C8   SING N N 30 
7PE C9  H91  SING N N 31 
7PE C9  H92  SING N N 32 
7PE C8  O7   SING N N 33 
7PE C8  H81  SING N N 34 
7PE C8  H82  SING N N 35 
7PE O7  C6   SING N N 36 
7PE C6  C5   SING N N 37 
7PE C6  H61  SING N N 38 
7PE C6  H62  SING N N 39 
7PE C5  O4   SING N N 40 
7PE C5  H51  SING N N 41 
7PE C5  H52  SING N N 42 
7PE O4  C3   SING N N 43 
7PE C3  C2   SING N N 44 
7PE C3  H31  SING N N 45 
7PE C3  H32  SING N N 46 
7PE C2  O1   SING N N 47 
7PE C2  H21  SING N N 48 
7PE C2  H22  SING N N 49 
7PE O1  HO1  SING N N 50 
# 
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 
7PE SMILES           ACDLabs              10.04 O(CCOCC)CCOCCOCCOCCOCCO                                                                 
7PE InChI            InChI                1.02b InChI=1/C14H30O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h15H,2-14H2,1H3 
7PE InChIKey         InChI                1.02b UKXKPKBTMYNOFS-UHFFFAOYAL                                                               
7PE SMILES_CANONICAL CACTVS               3.341 CCOCCOCCOCCOCCOCCOCCO                                                                   
7PE SMILES           CACTVS               3.341 CCOCCOCCOCCOCCOCCOCCO                                                                   
7PE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCCO                                                                   
7PE SMILES           "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCCO                                                                   
# 
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 
7PE "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18-hexaoxaicosan-1-ol                                 
7PE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
