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 2021-03-01 _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 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 7PE InChI InChI 1.03 "InChI=1S/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 1.03 UKXKPKBTMYNOFS-UHFFFAOYSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7PE "Create component" 2005-12-28 RCSB 7PE "Modify descriptor" 2011-06-04 RCSB 7PE "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7PE _pdbx_chem_comp_synonyms.name "POLYETHYLENE GLYCOL FRAGMENT" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##