data_EYO # _chem_comp.id EYO _chem_comp.name "1,4,7,10,13-pentaoxacyclopentadecane" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-21 _chem_comp.pdbx_modified_date 2020-06-05 _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 220.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6LZX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EYO C4 C1 C 0 1 N N N 7.775 15.427 -43.755 1.646 -2.257 -0.683 C4 EYO 1 EYO C5 C2 C 0 1 N N N 9.693 13.913 -43.901 -0.620 -2.904 -0.246 C5 EYO 2 EYO C6 C3 C 0 1 N N N 9.875 12.396 -43.581 -1.844 -2.429 0.540 C6 EYO 3 EYO C7 C4 C 0 1 N N N 9.097 10.505 -42.254 -2.917 -0.287 0.448 C7 EYO 4 EYO C8 C5 C 0 1 N N N 8.401 10.130 -40.917 -2.741 0.909 -0.489 C8 EYO 5 EYO C10 C6 C 0 1 N N N 6.463 10.912 -39.588 -1.134 2.688 -0.489 C10 EYO 6 EYO C9 C7 C 0 1 N N N 5.229 11.875 -39.623 0.086 2.879 0.414 C9 EYO 7 EYO O1 O1 O 0 1 N N N 5.454 13.044 -40.437 1.277 2.645 -0.339 O1 EYO 8 EYO O5 O2 O 0 1 N N N 6.990 10.484 -40.879 -2.157 1.997 0.231 O5 EYO 9 EYO O4 O3 O 0 1 N N N 9.198 11.933 -42.396 -2.581 -1.490 -0.246 O4 EYO 10 EYO O3 O4 O 0 1 N N N 8.732 14.600 -43.054 0.543 -2.219 0.224 O3 EYO 11 EYO C3 C8 C 0 1 N N N 6.668 15.982 -42.824 2.894 -1.703 0.007 C3 EYO 12 EYO O2 O5 O 0 1 N N N 5.633 15.017 -42.509 2.592 -0.432 0.587 O2 EYO 13 EYO C2 C9 C 0 1 N N N 4.796 15.304 -41.359 2.651 0.657 -0.336 C2 EYO 14 EYO C1 C10 C 0 1 N N N 4.474 14.098 -40.418 2.299 1.958 0.387 C1 EYO 15 EYO H1 H1 H 0 1 N N N 8.309 16.274 -44.210 1.828 -3.286 -0.992 H1 EYO 16 EYO H2 H2 H 0 1 N N N 7.301 14.825 -44.544 1.416 -1.651 -1.560 H2 EYO 17 EYO H3 H3 H 0 1 N N N 10.669 14.408 -43.784 -0.492 -3.977 -0.106 H3 EYO 18 EYO H4 H4 H 0 1 N N N 9.358 14.006 -44.945 -0.764 -2.690 -1.306 H4 EYO 19 EYO H5 H5 H 0 1 N N N 9.495 11.820 -44.437 -2.479 -3.283 0.774 H5 EYO 20 EYO H6 H6 H 0 1 N N N 10.950 12.201 -43.456 -1.520 -1.953 1.465 H6 EYO 21 EYO H7 H7 H 0 1 N N N 8.510 10.100 -43.092 -2.262 -0.172 1.312 H7 EYO 22 EYO H8 H8 H 0 1 N N N 10.107 10.069 -42.269 -3.953 -0.338 0.782 H8 EYO 23 EYO H9 H9 H 0 1 N N N 8.492 9.044 -40.770 -2.089 0.630 -1.317 H9 EYO 24 EYO H10 H10 H 0 1 N N N 8.914 10.655 -40.098 -3.713 1.212 -0.878 H10 EYO 25 EYO H11 H11 H 0 1 N N N 6.168 10.010 -39.032 -1.508 3.662 -0.806 H11 EYO 26 EYO H12 H12 H 0 1 N N N 7.273 11.426 -39.050 -0.850 2.105 -1.365 H12 EYO 27 EYO H13 H13 H 0 1 N N N 5.008 12.200 -38.596 0.095 3.897 0.802 H13 EYO 28 EYO H14 H14 H 0 1 N N N 4.366 11.326 -40.028 0.036 2.174 1.245 H14 EYO 29 EYO H15 H15 H 0 1 N N N 7.136 16.308 -41.884 3.213 -2.392 0.789 H15 EYO 30 EYO H16 H16 H 0 1 N N N 6.199 16.845 -43.319 3.693 -1.588 -0.725 H16 EYO 31 EYO H17 H17 H 0 1 N N N 5.305 16.072 -40.758 3.658 0.731 -0.747 H17 EYO 32 EYO H18 H18 H 0 1 N N N 3.841 15.703 -41.731 1.941 0.487 -1.145 H18 EYO 33 EYO H19 H19 H 0 1 N N N 4.398 14.477 -39.388 3.185 2.589 0.453 H19 EYO 34 EYO H20 H20 H 0 1 N N N 3.507 13.673 -40.724 1.940 1.730 1.391 H20 EYO 35 # # 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 EYO C5 C6 SING N N 1 EYO C5 O3 SING N N 2 EYO C4 O3 SING N N 3 EYO C4 C3 SING N N 4 EYO C6 O4 SING N N 5 EYO C3 O2 SING N N 6 EYO O2 C2 SING N N 7 EYO O4 C7 SING N N 8 EYO C7 C8 SING N N 9 EYO C2 C1 SING N N 10 EYO C8 O5 SING N N 11 EYO O5 C10 SING N N 12 EYO O1 C1 SING N N 13 EYO O1 C9 SING N N 14 EYO C9 C10 SING N N 15 EYO C4 H1 SING N N 16 EYO C4 H2 SING N N 17 EYO C5 H3 SING N N 18 EYO C5 H4 SING N N 19 EYO C6 H5 SING N N 20 EYO C6 H6 SING N N 21 EYO C7 H7 SING N N 22 EYO C7 H8 SING N N 23 EYO C8 H9 SING N N 24 EYO C8 H10 SING N N 25 EYO C10 H11 SING N N 26 EYO C10 H12 SING N N 27 EYO C9 H13 SING N N 28 EYO C9 H14 SING N N 29 EYO C3 H15 SING N N 30 EYO C3 H16 SING N N 31 EYO C2 H17 SING N N 32 EYO C2 H18 SING N N 33 EYO C1 H19 SING N N 34 EYO C1 H20 SING N N 35 # # 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 EYO InChI InChI 1.03 InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2 EYO InChIKey InChI 1.03 VFTFKUDGYRBSAL-UHFFFAOYSA-N EYO SMILES_CANONICAL CACTVS 3.385 C1COCCOCCOCCOCCO1 EYO SMILES CACTVS 3.385 C1COCCOCCOCCOCCO1 EYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C1COCCOCCOCCOCCO1 EYO SMILES "OpenEye OEToolkits" 2.0.7 C1COCCOCCOCCOCCO1 # _pdbx_chem_comp_identifier.comp_id EYO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1,4,7,10,13-pentaoxacyclopentadecane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EYO "Create component" 2020-02-21 PDBJ EYO "Initial release" 2020-06-10 RCSB ##