data_LOE # _chem_comp.id LOE _chem_comp.name "1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-29 _chem_comp.pdbx_modified_date 2019-09-27 _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 239.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOE _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 6SOD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LOE C4 C1 C 0 1 N N N 26.551 102.585 13.078 -2.539 1.490 -0.233 C4 LOE 1 LOE C5 C2 C 0 1 N N N 26.649 103.206 11.668 -4.048 1.347 -0.444 C5 LOE 2 LOE C6 C3 C 0 1 N N N 25.155 103.267 15.820 -0.973 -1.537 -1.261 C6 LOE 3 LOE C7 C4 C 0 1 N N S 25.404 104.446 14.816 0.133 -0.541 -0.832 C7 LOE 4 LOE C8 C5 C 0 1 N N N 24.853 105.802 15.267 1.344 -1.287 -0.269 C8 LOE 5 LOE C10 C6 C 0 1 N N N 24.570 109.374 14.670 3.869 1.490 -0.578 C10 LOE 6 LOE C13 C7 C 0 1 N N N 23.922 107.055 13.316 3.448 -0.973 0.887 C13 LOE 7 LOE N N1 N 0 1 N N N 25.145 106.921 14.255 2.375 -0.318 0.129 N LOE 8 LOE C C8 C 0 1 N N N 25.706 102.459 10.701 -4.677 0.710 0.797 C LOE 9 LOE O O1 O 0 1 N N N 24.901 102.189 14.910 -2.165 -0.724 -1.140 O LOE 10 LOE C1 C9 C 0 1 N N N 24.254 102.508 11.206 -4.064 -0.672 1.029 C1 LOE 11 LOE C11 C10 C 0 1 N N N 24.608 109.506 13.160 5.010 0.858 0.224 C11 LOE 12 LOE C12 C11 C 0 1 N N N 23.830 108.362 12.531 4.424 0.084 1.408 C12 LOE 13 LOE C2 C12 C 0 1 N N N 24.129 101.918 12.620 -2.556 -0.531 1.243 C2 LOE 14 LOE C3 C13 C 0 1 N N N 25.071 102.657 13.561 -1.925 0.110 0.006 C3 LOE 15 LOE C9 C14 C 0 1 N N N 25.517 108.223 15.016 2.908 0.392 -1.041 C9 LOE 16 LOE O1 O2 O 0 1 N N N 24.683 104.014 13.671 -0.510 0.238 0.197 O1 LOE 17 LOE H1 H1 H 0 1 N N N 26.877 101.535 13.042 -2.089 1.940 -1.118 H1 LOE 18 LOE H2 H2 H 0 1 N N N 27.194 103.145 13.773 -2.351 2.126 0.632 H2 LOE 19 LOE H3 H3 H 0 1 N N N 27.684 103.125 11.304 -4.486 2.330 -0.610 H3 LOE 20 LOE H4 H4 H 0 1 N N N 26.359 104.266 11.715 -4.234 0.714 -1.311 H4 LOE 21 LOE H5 H5 H 0 1 N N N 26.041 103.071 16.442 -0.826 -1.864 -2.291 H5 LOE 22 LOE H6 H6 H 0 1 N N N 24.288 103.463 16.468 -1.012 -2.391 -0.585 H6 LOE 23 LOE H7 H7 H 0 1 N N N 26.481 104.529 14.608 0.427 0.092 -1.670 H7 LOE 24 LOE H8 H8 H 0 1 N N N 25.314 106.068 16.230 1.039 -1.870 0.600 H8 LOE 25 LOE H9 H9 H 0 1 N N N 23.764 105.716 15.393 1.747 -1.954 -1.031 H9 LOE 26 LOE H10 H10 H 0 1 N N N 24.912 110.306 15.144 3.333 2.201 0.051 H10 LOE 27 LOE H11 H11 H 0 1 N N N 23.549 109.144 15.008 4.276 2.007 -1.446 H11 LOE 28 LOE H12 H12 H 0 1 N N N 23.013 106.964 13.929 3.018 -1.516 1.729 H12 LOE 29 LOE H13 H13 H 0 1 N N N 23.960 106.228 12.592 3.978 -1.670 0.238 H13 LOE 30 LOE H15 H15 H 0 1 N N N 26.026 101.409 10.625 -4.489 1.342 1.665 H15 LOE 31 LOE H16 H16 H 0 1 N N N 25.759 102.932 9.709 -5.753 0.610 0.647 H16 LOE 32 LOE H17 H17 H 0 1 N N N 23.917 103.555 11.225 -4.515 -1.125 1.912 H17 LOE 33 LOE H18 H18 H 0 1 N N N 23.617 101.930 10.520 -4.251 -1.303 0.161 H18 LOE 34 LOE H19 H19 H 0 1 N N N 25.652 109.472 12.815 5.570 0.175 -0.416 H19 LOE 35 LOE H20 H20 H 0 1 N N N 24.155 110.464 12.864 5.674 1.640 0.591 H20 LOE 36 LOE H21 H21 H 0 1 N N N 22.772 108.655 12.467 3.898 0.773 2.068 H21 LOE 37 LOE H22 H22 H 0 1 N N N 24.225 108.188 11.519 5.229 -0.404 1.958 H22 LOE 38 LOE H23 H23 H 0 1 N N N 23.094 102.030 12.974 -2.369 0.097 2.113 H23 LOE 39 LOE H24 H24 H 0 1 N N N 24.395 100.851 12.597 -2.118 -1.516 1.405 H24 LOE 40 LOE H25 H25 H 0 1 N N N 25.463 108.031 16.098 2.086 0.840 -1.599 H25 LOE 41 LOE H26 H26 H 0 1 N N N 26.543 108.513 14.745 3.441 -0.311 -1.681 H26 LOE 42 # # 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 LOE C C1 SING N N 1 LOE C C5 SING N N 2 LOE C1 C2 SING N N 3 LOE C5 C4 SING N N 4 LOE C12 C11 SING N N 5 LOE C12 C13 SING N N 6 LOE C2 C3 SING N N 7 LOE C4 C3 SING N N 8 LOE C11 C10 SING N N 9 LOE C13 N SING N N 10 LOE C3 O1 SING N N 11 LOE C3 O SING N N 12 LOE O1 C7 SING N N 13 LOE N C9 SING N N 14 LOE N C8 SING N N 15 LOE C10 C9 SING N N 16 LOE C7 C8 SING N N 17 LOE C7 C6 SING N N 18 LOE O C6 SING N N 19 LOE C4 H1 SING N N 20 LOE C4 H2 SING N N 21 LOE C5 H3 SING N N 22 LOE C5 H4 SING N N 23 LOE C6 H5 SING N N 24 LOE C6 H6 SING N N 25 LOE C7 H7 SING N N 26 LOE C8 H8 SING N N 27 LOE C8 H9 SING N N 28 LOE C10 H10 SING N N 29 LOE C10 H11 SING N N 30 LOE C13 H12 SING N N 31 LOE C13 H13 SING N N 32 LOE C H15 SING N N 33 LOE C H16 SING N N 34 LOE C1 H17 SING N N 35 LOE C1 H18 SING N N 36 LOE C11 H19 SING N N 37 LOE C11 H20 SING N N 38 LOE C12 H21 SING N N 39 LOE C12 H22 SING N N 40 LOE C2 H23 SING N N 41 LOE C2 H24 SING N N 42 LOE C9 H25 SING N N 43 LOE C9 H26 SING N N 44 # # 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 LOE InChI InChI 1.03 "InChI=1S/C14H25NO2/c1-3-7-14(8-4-1)16-12-13(17-14)11-15-9-5-2-6-10-15/h13H,1-12H2/t13-/m0/s1" LOE InChIKey InChI 1.03 QYPMYEBDZRSXPG-ZDUSSCGKSA-N LOE SMILES_CANONICAL CACTVS 3.385 "C1CCN(CC1)C[C@H]2COC3(CCCCC3)O2" LOE SMILES CACTVS 3.385 "C1CCN(CC1)C[CH]2COC3(CCCCC3)O2" LOE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC2(CC1)OC[C@@H](O2)CN3CCCCC3" LOE SMILES "OpenEye OEToolkits" 2.0.7 "C1CCC2(CC1)OCC(O2)CN3CCCCC3" # _pdbx_chem_comp_identifier.comp_id LOE _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-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LOE "Create component" 2019-08-29 PDBE LOE "Initial release" 2019-10-02 RCSB ##