data_PE4 # _chem_comp.id PE4 _chem_comp.name "2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H34 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "POLYETHYLENE GLYCOL PEG4000" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 354.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PE4 _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 1Q74 _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 PE4 O1 O1 O 0 1 N N N 37.779 46.367 30.723 0.870 -0.455 -9.774 O1 PE4 1 PE4 C1 C1 C 0 1 N N N 38.276 45.206 31.402 1.398 0.643 -9.029 C1 PE4 2 PE4 C2 C2 C 0 1 N N N 39.382 45.606 32.358 0.292 1.252 -8.165 C2 PE4 3 PE4 O2 O2 O 0 1 N N N 40.624 45.636 31.677 -0.207 0.261 -7.264 O2 PE4 4 PE4 C3 C3 C 0 1 N N N 41.389 46.816 31.876 -1.232 0.888 -6.489 C3 PE4 5 PE4 C4 C4 C 0 1 N N N 42.161 46.826 33.173 -1.812 -0.123 -5.498 C4 PE4 6 PE4 O3 O3 O 0 1 N N N 41.396 47.266 34.270 -0.776 -0.589 -4.631 O3 PE4 7 PE4 C5 C5 C 0 1 N N N 42.077 47.346 35.520 -1.378 -1.525 -3.735 C5 PE4 8 PE4 C6 C6 C 0 1 N N N 41.944 46.030 36.249 -0.317 -2.065 -2.774 C6 PE4 9 PE4 O4 O4 O 0 1 N N N 42.999 45.772 37.160 0.243 -0.983 -2.027 O4 PE4 10 PE4 C7 C7 C 0 1 N N N 42.991 44.506 37.805 1.222 -1.549 -1.152 C7 PE4 11 PE4 C8 C8 C 0 1 N N N 44.328 43.782 38.013 1.864 -0.438 -0.319 C8 PE4 12 PE4 O5 O5 O 0 1 N N N 44.778 43.057 36.866 0.858 0.219 0.452 O5 PE4 13 PE4 C9 C9 C 0 1 N N N 46.094 42.691 37.016 1.517 1.240 1.204 C9 PE4 14 PE4 C10 C10 C 0 1 N N N 46.375 41.634 36.003 0.491 1.988 2.058 C10 PE4 15 PE4 O6 O6 O 0 1 N N N 45.362 41.646 35.088 -0.141 1.071 2.953 O6 PE4 16 PE4 C11 C11 C 0 1 N N N 45.567 40.671 34.091 -1.083 1.825 3.719 C11 PE4 17 PE4 C12 C12 C 0 1 N N N 45.721 41.584 32.943 -1.800 0.898 4.702 C12 PE4 18 PE4 O7 O7 O 0 1 N N N 44.612 41.401 32.096 -0.842 0.301 5.579 O7 PE4 19 PE4 C13 C13 C 0 1 N N N 44.908 41.768 30.756 -1.570 -0.548 6.468 C13 PE4 20 PE4 C14 C14 C 0 1 N N N 45.192 43.247 30.590 -0.597 -1.221 7.439 C14 PE4 21 PE4 O8 O8 O 0 1 N N N 46.054 43.378 29.470 0.091 -0.221 8.193 O8 PE4 22 PE4 C15 C15 C 0 1 N N N 47.424 43.541 29.808 0.979 -0.909 9.076 C15 PE4 23 PE4 C16 C16 C 0 1 N N N 48.246 43.509 28.542 1.752 0.108 9.917 C16 PE4 24 PE4 HO1 HO1 H 0 1 N N N 37.085 46.116 30.123 1.597 -0.809 -10.304 HO1 PE4 25 PE4 H11 1H1 H 0 1 N N N 37.463 44.639 31.913 1.779 1.398 -9.716 H11 PE4 26 PE4 H12 2H1 H 0 1 N N N 38.602 44.411 30.690 2.207 0.292 -8.389 H12 PE4 27 PE4 H21 1H2 H 0 1 N N N 39.162 46.571 32.870 -0.517 1.602 -8.805 H21 PE4 28 PE4 H22 2H2 H 0 1 N N N 39.414 44.948 33.257 0.694 2.090 -7.596 H22 PE4 29 PE4 H31 1H3 H 0 1 N N N 42.069 46.994 31.011 -2.022 1.243 -7.150 H31 PE4 30 PE4 H32 2H3 H 0 1 N N N 40.743 47.721 31.794 -0.809 1.730 -5.942 H32 PE4 31 PE4 H41 1H4 H 0 1 N N N 42.607 45.824 33.376 -2.234 -0.966 -6.045 H41 PE4 32 PE4 H42 2H4 H 0 1 N N N 43.095 47.426 33.074 -2.593 0.354 -4.907 H42 PE4 33 PE4 H51 1H5 H 0 1 N N N 43.141 47.657 35.401 -1.806 -2.350 -4.304 H51 PE4 34 PE4 H52 2H5 H 0 1 N N N 41.727 48.206 36.136 -2.165 -1.030 -3.166 H52 PE4 35 PE4 H61 1H6 H 0 1 N N N 40.956 45.963 36.762 0.469 -2.561 -3.342 H61 PE4 36 PE4 H62 2H6 H 0 1 N N N 41.835 45.189 35.525 -0.776 -2.779 -2.090 H62 PE4 37 PE4 H71 1H7 H 0 1 N N N 42.475 44.603 38.788 1.989 -2.051 -1.742 H71 PE4 38 PE4 H72 2H7 H 0 1 N N N 42.292 43.827 37.262 0.743 -2.270 -0.489 H72 PE4 39 PE4 H81 1H8 H 0 1 N N N 45.111 44.496 38.357 2.343 0.282 -0.982 H81 PE4 40 PE4 H82 2H8 H 0 1 N N N 44.277 43.114 38.904 2.610 -0.869 0.347 H82 PE4 41 PE4 H91 1H9 H 0 1 N N N 46.797 43.553 36.953 2.000 1.940 0.522 H91 PE4 42 PE4 H92 2H9 H 0 1 N N N 46.344 42.376 38.056 2.268 0.788 1.852 H92 PE4 43 PE4 H101 1H10 H 0 0 N N N 47.380 41.742 35.534 -0.259 2.441 1.411 H101 PE4 44 PE4 H102 2H10 H 0 0 N N N 46.531 40.629 36.460 0.993 2.767 2.632 H102 PE4 45 PE4 H111 1H11 H 0 0 N N N 46.392 39.942 34.265 -1.814 2.280 3.050 H111 PE4 46 PE4 H112 2H11 H 0 0 N N N 44.789 39.877 33.999 -0.561 2.606 4.271 H112 PE4 47 PE4 H121 1H12 H 0 0 N N N 45.859 42.646 33.250 -2.323 0.117 4.150 H121 PE4 48 PE4 H122 2H12 H 0 0 N N N 46.694 41.454 32.415 -2.519 1.473 5.286 H122 PE4 49 PE4 H131 1H13 H 0 0 N N N 45.748 41.155 30.353 -2.095 -1.310 5.893 H131 PE4 50 PE4 H132 2H13 H 0 0 N N N 44.095 41.440 30.066 -2.291 0.045 7.029 H132 PE4 51 PE4 H141 1H14 H 0 0 N N N 44.267 43.864 30.506 0.123 -1.815 6.878 H141 PE4 52 PE4 H142 2H14 H 0 0 N N N 45.597 43.722 31.513 -1.152 -1.869 8.117 H142 PE4 53 PE4 H151 1H15 H 0 0 N N N 47.607 44.460 30.411 1.680 -1.507 8.494 H151 PE4 54 PE4 H152 2H15 H 0 0 N N N 47.769 42.792 30.558 0.404 -1.562 9.734 H152 PE4 55 PE4 H161 1H16 H 0 0 N N N 49.321 43.636 28.807 2.429 -0.416 10.591 H161 PE4 56 PE4 H162 2H16 H 0 0 N N N 48.063 42.589 27.938 2.327 0.760 9.259 H162 PE4 57 PE4 H163 3H16 H 0 0 N N N 47.900 44.257 27.791 1.050 0.706 10.499 H163 PE4 58 # # 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 PE4 O1 C1 SING N N 1 PE4 O1 HO1 SING N N 2 PE4 C1 C2 SING N N 3 PE4 C1 H11 SING N N 4 PE4 C1 H12 SING N N 5 PE4 C2 O2 SING N N 6 PE4 C2 H21 SING N N 7 PE4 C2 H22 SING N N 8 PE4 O2 C3 SING N N 9 PE4 C3 C4 SING N N 10 PE4 C3 H31 SING N N 11 PE4 C3 H32 SING N N 12 PE4 C4 O3 SING N N 13 PE4 C4 H41 SING N N 14 PE4 C4 H42 SING N N 15 PE4 O3 C5 SING N N 16 PE4 C5 C6 SING N N 17 PE4 C5 H51 SING N N 18 PE4 C5 H52 SING N N 19 PE4 C6 O4 SING N N 20 PE4 C6 H61 SING N N 21 PE4 C6 H62 SING N N 22 PE4 O4 C7 SING N N 23 PE4 C7 C8 SING N N 24 PE4 C7 H71 SING N N 25 PE4 C7 H72 SING N N 26 PE4 C8 O5 SING N N 27 PE4 C8 H81 SING N N 28 PE4 C8 H82 SING N N 29 PE4 O5 C9 SING N N 30 PE4 C9 C10 SING N N 31 PE4 C9 H91 SING N N 32 PE4 C9 H92 SING N N 33 PE4 C10 O6 SING N N 34 PE4 C10 H101 SING N N 35 PE4 C10 H102 SING N N 36 PE4 O6 C11 SING N N 37 PE4 C11 C12 SING N N 38 PE4 C11 H111 SING N N 39 PE4 C11 H112 SING N N 40 PE4 C12 O7 SING N N 41 PE4 C12 H121 SING N N 42 PE4 C12 H122 SING N N 43 PE4 O7 C13 SING N N 44 PE4 C13 C14 SING N N 45 PE4 C13 H131 SING N N 46 PE4 C13 H132 SING N N 47 PE4 C14 O8 SING N N 48 PE4 C14 H141 SING N N 49 PE4 C14 H142 SING N N 50 PE4 O8 C15 SING N N 51 PE4 C15 C16 SING N N 52 PE4 C15 H151 SING N N 53 PE4 C15 H152 SING N N 54 PE4 C16 H161 SING N N 55 PE4 C16 H162 SING N N 56 PE4 C16 H163 SING N N 57 # # 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 PE4 SMILES ACDLabs 10.04 "O(CCOCCO)CCOCCOCCOCCOCCOCC" PE4 SMILES_CANONICAL CACTVS 3.341 CCOCCOCCOCCOCCOCCOCCOCCO PE4 SMILES CACTVS 3.341 CCOCCOCCOCCOCCOCCOCCOCCO PE4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCO PE4 SMILES "OpenEye OEToolkits" 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCO PE4 InChI InChI 1.03 "InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3" PE4 InChIKey InChI 1.03 PJWQOENWHPEPKI-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 PE4 "SYSTEMATIC NAME" ACDLabs 10.04 "3,6,9,12,15,18,21-heptaoxatricosan-1-ol" PE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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 PE4 "Create component" 2003-08-18 RCSB PE4 "Modify descriptor" 2011-06-04 RCSB PE4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PE4 _pdbx_chem_comp_synonyms.name "POLYETHYLENE GLYCOL PEG4000" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##