data_ETE # _chem_comp.id ETE _chem_comp.name "2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-10-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 208.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ETE _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 1MXG _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 ETE OH2 OH2 O 0 1 N N N 18.765 9.023 41.388 0.626 1.202 5.403 OH2 ETE 1 ETE C12 C12 C 0 1 N N N 19.850 9.610 42.273 1.667 0.532 4.689 C12 ETE 2 ETE C22 C22 C 0 1 N N N 21.232 8.897 42.277 1.090 -0.695 3.982 C22 ETE 3 ETE OH3 OH3 O 0 1 N N N 21.358 7.722 41.413 0.072 -0.284 3.067 OH3 ETE 4 ETE C13 C13 C 0 1 N N N 23.098 6.033 40.354 -1.522 -1.098 1.444 C13 ETE 5 ETE C23 C23 C 0 1 N N N 22.838 7.255 41.215 -0.423 -1.470 2.441 C23 ETE 6 ETE OH4 OH4 O 0 1 N N N 22.637 6.268 39.027 -0.987 -0.223 0.449 OH4 ETE 7 ETE C14 C14 C 0 1 N N N 22.316 5.414 36.638 -1.547 1.024 -1.543 C14 ETE 8 ETE C24 C24 C 0 1 N N N 22.816 5.089 37.954 -2.056 0.085 -0.447 C24 ETE 9 ETE OH5 OH5 O 0 1 N N N 20.974 5.827 36.790 -0.490 0.386 -2.263 OH5 ETE 10 ETE C15 C15 C 0 1 N N N 18.876 6.059 35.547 1.077 0.684 -4.078 C15 ETE 11 ETE C25 C25 C 0 1 N N N 20.285 6.197 35.498 -0.059 1.308 -3.266 C25 ETE 12 ETE OH6 OH6 O 0 1 N N N 18.619 4.866 36.323 0.614 -0.516 -4.701 OH6 ETE 13 ETE C26 C26 C 0 1 N N N 17.150 4.348 36.234 1.715 -1.048 -5.440 C26 ETE 14 ETE HO2 HO2 H 0 1 N N N 17.920 9.458 41.385 1.031 1.968 5.833 HO2 ETE 15 ETE H121 1H12 H 0 0 N N N 19.990 10.687 42.020 2.443 0.218 5.386 H121 ETE 16 ETE H122 2H12 H 0 0 N N N 19.471 9.688 43.318 2.095 1.209 3.949 H122 ETE 17 ETE H221 1H22 H 0 0 N N N 22.035 9.631 42.033 0.662 -1.373 4.721 H221 ETE 18 ETE H222 2H22 H 0 0 N N N 21.513 8.628 43.321 1.883 -1.207 3.437 H222 ETE 19 ETE H131 1H13 H 0 0 N N N 24.169 5.725 40.376 -2.335 -0.596 1.969 H131 ETE 20 ETE H132 2H13 H 0 0 N N N 22.654 5.109 40.793 -1.901 -2.002 0.967 H132 ETE 21 ETE H231 1H23 H 0 0 N N N 23.439 8.109 40.825 -0.832 -2.137 3.200 H231 ETE 22 ETE H232 2H23 H 0 0 N N N 23.307 7.101 42.214 0.389 -1.971 1.916 H232 ETE 23 ETE H141 1H14 H 0 0 N N N 22.945 6.164 36.105 -1.175 1.943 -1.090 H141 ETE 24 ETE H142 2H14 H 0 0 N N N 22.435 4.580 35.907 -2.362 1.260 -2.227 H142 ETE 25 ETE H241 1H24 H 0 0 N N N 23.882 4.766 37.899 -2.862 0.572 0.102 H241 ETE 26 ETE H242 2H24 H 0 0 N N N 22.353 4.145 38.327 -2.427 -0.833 -0.900 H242 ETE 27 ETE H151 1H15 H 0 0 N N N 18.353 6.963 35.936 1.911 0.451 -3.416 H151 ETE 28 ETE H152 2H15 H 0 0 N N N 18.394 6.047 34.541 1.405 1.387 -4.844 H152 ETE 29 ETE H251 1H25 H 0 0 N N N 20.569 7.227 35.180 0.293 2.224 -2.792 H251 ETE 30 ETE H252 2H25 H 0 0 N N N 20.708 5.616 34.645 -0.894 1.540 -3.928 H252 ETE 31 ETE H261 1H26 H 0 0 N N N 16.951 3.428 36.832 1.408 -1.970 -5.935 H261 ETE 32 ETE H262 2H26 H 0 0 N N N 16.434 5.156 36.512 2.035 -0.323 -6.188 H262 ETE 33 ETE H263 3H26 H 0 0 N N N 16.855 4.192 35.170 2.541 -1.258 -4.761 H263 ETE 34 # 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 ETE OH2 C12 SING N N 1 ETE OH2 HO2 SING N N 2 ETE C12 C22 SING N N 3 ETE C12 H121 SING N N 4 ETE C12 H122 SING N N 5 ETE C22 OH3 SING N N 6 ETE C22 H221 SING N N 7 ETE C22 H222 SING N N 8 ETE OH3 C23 SING N N 9 ETE C13 C23 SING N N 10 ETE C13 OH4 SING N N 11 ETE C13 H131 SING N N 12 ETE C13 H132 SING N N 13 ETE C23 H231 SING N N 14 ETE C23 H232 SING N N 15 ETE OH4 C24 SING N N 16 ETE C14 C24 SING N N 17 ETE C14 OH5 SING N N 18 ETE C14 H141 SING N N 19 ETE C14 H142 SING N N 20 ETE C24 H241 SING N N 21 ETE C24 H242 SING N N 22 ETE OH5 C25 SING N N 23 ETE C15 C25 SING N N 24 ETE C15 OH6 SING N N 25 ETE C15 H151 SING N N 26 ETE C15 H152 SING N N 27 ETE C25 H251 SING N N 28 ETE C25 H252 SING N N 29 ETE OH6 C26 SING N N 30 ETE C26 H261 SING N N 31 ETE C26 H262 SING N N 32 ETE C26 H263 SING N N 33 # 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 ETE SMILES ACDLabs 10.04 "O(C)CCOCCOCCOCCO" ETE SMILES_CANONICAL CACTVS 3.341 COCCOCCOCCOCCO ETE SMILES CACTVS 3.341 COCCOCCOCCOCCO ETE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCO ETE SMILES "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCO ETE InChI InChI 1.03 InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3 ETE InChIKey InChI 1.03 ZNYRFEPBTVGZDN-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 ETE "SYSTEMATIC NAME" ACDLabs 10.04 2,5,8,11-tetraoxatridecan-13-ol ETE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-(2-methoxyethoxy)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 ETE "Create component" 2002-10-09 RCSB ETE "Modify descriptor" 2011-06-04 RCSB #