data_1PG # _chem_comp.id 1PG _chem_comp.name "2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H24 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 252.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PG _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 1D7D _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 1PG C2 C2 C 0 1 N N N 34.764 54.060 29.517 -1.520 -0.115 -5.182 C2 1PG 1 1PG C1 C1 C 0 1 N N N 36.823 53.608 30.687 -1.061 1.452 -6.794 C1 1PG 2 1PG O1 O1 O 0 1 N N N 35.896 53.309 29.490 -0.474 0.425 -5.992 O1 1PG 3 1PG O2 O2 O 0 1 N N N 33.630 52.666 27.950 0.068 -0.691 -3.455 O2 1PG 4 1PG C3 C3 C 0 1 N N N 34.033 53.945 28.160 -0.956 -1.226 -4.295 C3 1PG 5 1PG C4 C4 C 0 1 N N N 32.991 52.497 26.774 0.553 -1.771 -2.655 C4 1PG 6 1PG C5 C5 C 0 1 N N N 33.039 51.009 26.372 1.658 -1.263 -1.727 C5 1PG 7 1PG O3 O3 O 0 1 N N N 33.301 50.898 25.047 1.135 -0.239 -0.879 O3 1PG 8 1PG C6 C6 C 0 1 N N N 34.488 50.310 24.803 2.209 0.191 -0.041 C6 1PG 9 1PG C7 C7 C 0 1 N N N 34.635 50.002 23.296 1.713 1.293 0.896 C7 1PG 10 1PG O4 O4 O 0 1 N N N 35.221 48.784 23.136 0.651 0.786 1.707 O4 1PG 11 1PG C8 C8 C 0 1 N N N 35.063 48.269 21.898 0.233 1.856 2.557 C8 1PG 12 1PG C9 C9 C 0 1 N N N 35.220 46.735 21.930 -0.907 1.378 3.456 C9 1PG 13 1PG O5 O5 O 0 1 N N N 36.535 46.421 22.018 -0.457 0.282 4.256 O5 1PG 14 1PG C10 C10 C 0 1 N N N 36.748 45.396 22.869 -1.562 -0.117 5.069 C10 1PG 15 1PG C11 C11 C 0 1 N N N 38.022 44.621 22.465 -1.144 -1.292 5.954 C11 1PG 16 1PG O6 O6 O 0 1 N N N 37.816 43.291 22.597 -0.056 -0.895 6.791 O6 1PG 17 1PG H21 1H2 H 0 1 N N N 34.103 53.793 30.374 -1.939 0.672 -4.556 H21 1PG 18 1PG H22 2H2 H 0 1 N N N 34.969 55.119 29.795 -2.302 -0.523 -5.823 H22 1PG 19 1PG H11 1H1 H 0 1 N N N 37.751 52.991 30.664 -0.297 1.896 -7.432 H11 1PG 20 1PG H12 2H1 H 0 1 N N N 37.061 54.695 30.750 -1.849 1.023 -7.414 H12 1PG 21 1PG H13 3H1 H 0 1 N N N 36.282 53.488 31.655 -1.486 2.219 -6.147 H13 1PG 22 1PG H31 1H3 H 0 1 N N N 33.186 54.666 28.080 -1.754 -1.638 -3.677 H31 1PG 23 1PG H32 2H3 H 0 1 N N N 34.655 54.328 27.318 -0.537 -2.014 -4.921 H32 1PG 24 1PG H41 1H4 H 0 1 N N N 31.949 52.893 26.799 -0.264 -2.176 -2.058 H41 1PG 25 1PG H42 2H4 H 0 1 N N N 33.394 53.162 25.975 0.952 -2.552 -3.302 H42 1PG 26 1PG H51 1H5 H 0 1 N N N 33.763 50.430 26.992 2.028 -2.087 -1.117 H51 1PG 27 1PG H52 2H5 H 0 1 N N N 32.108 50.466 26.661 2.475 -0.858 -2.324 H52 1PG 28 1PG H61 1H6 H 0 1 N N N 35.339 50.917 25.188 2.572 -0.650 0.547 H61 1PG 29 1PG H62 2H6 H 0 1 N N N 34.637 49.400 25.429 3.019 0.578 -0.659 H62 1PG 30 1PG H71 1H7 H 0 1 N N N 33.663 50.076 22.754 2.533 1.622 1.535 H71 1PG 31 1PG H72 2H7 H 0 1 N N N 35.182 50.807 22.753 1.351 2.136 0.308 H72 1PG 32 1PG H81 1H8 H 0 1 N N N 34.094 48.577 21.440 1.072 2.178 3.175 H81 1PG 33 1PG H82 2H8 H 0 1 N N N 35.752 48.741 21.160 -0.109 2.692 1.947 H82 1PG 34 1PG H91 1H9 H 0 1 N N N 34.618 46.265 22.742 -1.226 2.194 4.104 H91 1PG 35 1PG H92 2H9 H 0 1 N N N 34.724 46.241 21.061 -1.746 1.056 2.838 H92 1PG 36 1PG H101 1H10 H 0 0 N N N 36.787 45.737 23.929 -1.872 0.718 5.696 H101 1PG 37 1PG H102 2H10 H 0 0 N N N 35.859 44.726 22.944 -2.392 -0.419 4.430 H102 1PG 38 1PG H111 1H11 H 0 0 N N N 38.367 44.890 21.439 -1.987 -1.597 6.574 H111 1PG 39 1PG H112 2H11 H 0 0 N N N 38.917 44.963 23.034 -0.834 -2.128 5.327 H112 1PG 40 1PG HO6 HO6 H 0 1 N N N 38.599 42.814 22.348 0.175 -1.663 7.331 HO6 1PG 41 # 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 1PG C2 O1 SING N N 1 1PG C2 C3 SING N N 2 1PG C2 H21 SING N N 3 1PG C2 H22 SING N N 4 1PG C1 O1 SING N N 5 1PG C1 H11 SING N N 6 1PG C1 H12 SING N N 7 1PG C1 H13 SING N N 8 1PG O2 C3 SING N N 9 1PG O2 C4 SING N N 10 1PG C3 H31 SING N N 11 1PG C3 H32 SING N N 12 1PG C4 C5 SING N N 13 1PG C4 H41 SING N N 14 1PG C4 H42 SING N N 15 1PG C5 O3 SING N N 16 1PG C5 H51 SING N N 17 1PG C5 H52 SING N N 18 1PG O3 C6 SING N N 19 1PG C6 C7 SING N N 20 1PG C6 H61 SING N N 21 1PG C6 H62 SING N N 22 1PG C7 O4 SING N N 23 1PG C7 H71 SING N N 24 1PG C7 H72 SING N N 25 1PG O4 C8 SING N N 26 1PG C8 C9 SING N N 27 1PG C8 H81 SING N N 28 1PG C8 H82 SING N N 29 1PG C9 O5 SING N N 30 1PG C9 H91 SING N N 31 1PG C9 H92 SING N N 32 1PG O5 C10 SING N N 33 1PG C10 C11 SING N N 34 1PG C10 H101 SING N N 35 1PG C10 H102 SING N N 36 1PG C11 O6 SING N N 37 1PG C11 H111 SING N N 38 1PG C11 H112 SING N N 39 1PG O6 HO6 SING N N 40 # 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 1PG SMILES ACDLabs 10.04 "O(CCO)CCOCCOCCOCCOC" 1PG SMILES_CANONICAL CACTVS 3.341 COCCOCCOCCOCCOCCO 1PG SMILES CACTVS 3.341 COCCOCCOCCOCCOCCO 1PG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCO 1PG SMILES "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCO 1PG InChI InChI 1.03 InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3 1PG InChIKey InChI 1.03 SLNYBUIEAMRFSZ-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 1PG "SYSTEMATIC NAME" ACDLabs 10.04 2,5,8,11,14-pentaoxahexadecan-16-ol 1PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-(2-methoxyethoxy)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 1PG "Create component" 1999-07-08 RCSB 1PG "Modify descriptor" 2011-06-04 RCSB #