data_H6E # _chem_comp.id H6E _chem_comp.name "2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H27 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2019-07-05 _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 301.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6E _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 6I6V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H6E C4 C1 C 0 1 N N N 26.179 -11.106 18.743 -1.692 0.535 0.613 C4 H6E 1 H6E C5 C2 C 0 1 N N R 26.007 -9.675 19.235 -3.075 0.608 -0.037 C5 H6E 2 H6E C6 C3 C 0 1 N N N 27.281 -9.197 19.981 -3.984 1.519 0.794 C6 H6E 3 H6E C7 C4 C 0 1 N N N 27.007 -7.949 20.809 -5.386 1.521 0.177 C7 H6E 4 H6E C8 C5 C 0 1 N N N 25.840 -8.352 21.709 -5.909 0.084 0.111 C8 H6E 5 H6E O9 O1 O 0 1 N N N 24.704 -8.506 20.857 -5.002 -0.717 -0.649 O9 H6E 6 H6E C12 C6 C 0 1 N N N 25.967 -13.863 17.102 1.295 -1.423 1.355 C12 H6E 7 H6E C15 C7 C 0 1 N N N 28.660 -15.617 17.365 4.252 0.857 1.188 C15 H6E 8 H6E C16 C8 C 0 1 N N N 30.193 -15.576 17.382 4.724 1.750 0.037 C16 H6E 9 H6E C17 C9 C 0 1 N N N 30.702 -15.985 16.004 5.326 0.878 -1.068 C17 H6E 10 H6E C18 C10 C 0 1 N N N 30.250 -14.942 14.986 4.262 -0.089 -1.593 C18 H6E 11 H6E C19 C11 C 0 1 N N N 28.721 -14.989 14.910 3.788 -0.992 -0.451 C19 H6E 12 H6E O1 O2 O 0 1 N N N 27.597 -10.340 16.709 -0.961 -1.789 -0.472 O1 H6E 13 H6E S2 S1 S 0 1 N N N 26.424 -11.114 16.988 -0.575 -0.422 -0.447 S2 H6E 14 H6E O3 O3 O 0 1 N N N 25.171 -10.996 16.308 -0.300 0.284 -1.649 O3 H6E 15 H6E C10 C12 C 0 1 N N N 24.749 -9.708 20.115 -3.687 -0.795 -0.095 C10 H6E 16 H6E N11 N1 N 0 1 N N N 26.858 -12.709 16.885 0.868 -0.421 0.366 N11 H6E 17 H6E C13 C13 C 0 1 N N N 26.486 -14.959 16.128 2.714 -1.032 1.826 C13 H6E 18 H6E C14 C14 C 0 1 N N N 28.082 -14.713 16.271 3.225 -0.139 0.675 C14 H6E 19 H6E C20 C15 C 0 1 N N N 28.215 -13.214 16.635 1.938 0.585 0.217 C20 H6E 20 H6E H1 H1 H 0 1 N N N 25.278 -11.687 18.988 -1.297 1.544 0.740 H1 H6E 21 H6E H2 H2 H 0 1 N N N 27.052 -11.559 19.235 -1.773 0.052 1.587 H2 H6E 22 H6E H3 H3 H 0 1 N N N 25.828 -9.014 18.374 -2.983 1.008 -1.046 H3 H6E 23 H6E H4 H4 H 0 1 N N N 27.627 -10.000 20.648 -4.036 1.147 1.817 H4 H6E 24 H6E H5 H5 H 0 1 N N N 28.064 -8.971 19.242 -3.583 2.533 0.793 H5 H6E 25 H6E H6 H6 H 0 1 N N N 27.888 -7.677 21.409 -6.054 2.124 0.794 H6 H6E 26 H6E H7 H7 H 0 1 N N N 26.728 -7.104 20.162 -5.341 1.939 -0.828 H7 H6E 27 H6E H8 H8 H 0 1 N N N 26.064 -9.301 22.219 -5.992 -0.320 1.120 H8 H6E 28 H6E H9 H9 H 0 1 N N N 25.650 -7.569 22.458 -6.889 0.075 -0.366 H9 H6E 29 H6E H10 H10 H 0 1 N N N 24.926 -13.598 16.866 0.610 -1.421 2.203 H10 H6E 30 H6E H11 H11 H 0 1 N N N 26.030 -14.210 18.144 1.316 -2.411 0.897 H11 H6E 31 H6E H12 H12 H 0 1 N N N 28.283 -15.280 18.342 5.104 0.318 1.603 H12 H6E 32 H6E H13 H13 H 0 1 N N N 28.333 -16.651 17.183 3.802 1.475 1.965 H13 H6E 33 H6E H14 H14 H 0 1 N N N 30.575 -16.275 18.141 3.877 2.308 -0.361 H14 H6E 34 H6E H15 H15 H 0 1 N N N 30.535 -14.557 17.617 5.479 2.446 0.403 H15 H6E 35 H6E H16 H16 H 0 1 N N N 30.290 -16.969 15.734 5.674 1.513 -1.882 H16 H6E 36 H6E H17 H17 H 0 1 N N N 31.801 -16.039 16.016 6.165 0.310 -0.666 H17 H6E 37 H6E H18 H18 H 0 1 N N N 30.680 -15.171 14.000 3.417 0.478 -1.984 H18 H6E 38 H6E H19 H19 H 0 1 N N N 30.578 -13.942 15.305 4.688 -0.700 -2.388 H19 H6E 39 H6E H20 H20 H 0 1 N N N 28.376 -14.230 14.193 3.013 -1.665 -0.819 H20 H6E 40 H6E H21 H21 H 0 1 N N N 28.411 -15.987 14.566 4.629 -1.577 -0.078 H21 H6E 41 H6E H22 H22 H 0 1 N N N 23.853 -9.790 19.482 -3.066 -1.436 -0.720 H22 H6E 42 H6E H23 H23 H 0 1 N N N 24.795 -10.568 20.800 -3.741 -1.210 0.912 H23 H6E 43 H6E H24 H24 H 0 1 N N N 26.136 -14.792 15.099 2.667 -0.470 2.759 H24 H6E 44 H6E H25 H25 H 0 1 N N N 26.196 -15.969 16.455 3.342 -1.915 1.938 H25 H6E 45 H6E H26 H26 H 0 1 N N N 28.833 -13.098 17.537 2.027 0.895 -0.824 H26 H6E 46 H6E H27 H27 H 0 1 N N N 28.675 -12.663 15.802 1.740 1.446 0.855 H27 H6E 47 # # 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 H6E C19 C18 SING N N 1 H6E C19 C14 SING N N 2 H6E C18 C17 SING N N 3 H6E C17 C16 SING N N 4 H6E C13 C14 SING N N 5 H6E C13 C12 SING N N 6 H6E C14 C20 SING N N 7 H6E C14 C15 SING N N 8 H6E O3 S2 DOUB N N 9 H6E C20 N11 SING N N 10 H6E O1 S2 DOUB N N 11 H6E N11 S2 SING N N 12 H6E N11 C12 SING N N 13 H6E S2 C4 SING N N 14 H6E C15 C16 SING N N 15 H6E C4 C5 SING N N 16 H6E C5 C6 SING N N 17 H6E C5 C10 SING N N 18 H6E C6 C7 SING N N 19 H6E C10 O9 SING N N 20 H6E C7 C8 SING N N 21 H6E O9 C8 SING N N 22 H6E C4 H1 SING N N 23 H6E C4 H2 SING N N 24 H6E C5 H3 SING N N 25 H6E C6 H4 SING N N 26 H6E C6 H5 SING N N 27 H6E C7 H6 SING N N 28 H6E C7 H7 SING N N 29 H6E C8 H8 SING N N 30 H6E C8 H9 SING N N 31 H6E C12 H10 SING N N 32 H6E C12 H11 SING N N 33 H6E C15 H12 SING N N 34 H6E C15 H13 SING N N 35 H6E C16 H14 SING N N 36 H6E C16 H15 SING N N 37 H6E C17 H16 SING N N 38 H6E C17 H17 SING N N 39 H6E C18 H18 SING N N 40 H6E C18 H19 SING N N 41 H6E C19 H20 SING N N 42 H6E C19 H21 SING N N 43 H6E C10 H22 SING N N 44 H6E C10 H23 SING N N 45 H6E C13 H24 SING N N 46 H6E C13 H25 SING N N 47 H6E C20 H26 SING N N 48 H6E C20 H27 SING N N 49 # # 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 H6E InChI InChI 1.03 "InChI=1S/C15H27NO3S/c17-20(18,12-14-5-4-10-19-11-14)16-9-8-15(13-16)6-2-1-3-7-15/h14H,1-13H2/t14-/m1/s1" H6E InChIKey InChI 1.03 IRCQTRJXJMLOAH-CQSZACIVSA-N H6E SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)C2" H6E SMILES CACTVS 3.385 "O=[S](=O)(C[CH]1CCCOC1)N2CCC3(CCCCC3)C2" H6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC2(CC1)CCN(C2)S(=O)(=O)C[C@@H]3CCCOC3" H6E SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC2(CC1)CCN(C2)S(=O)(=O)CC3CCCOC3" # _pdbx_chem_comp_identifier.comp_id H6E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6E "Create component" 2018-11-16 EBI H6E "Initial release" 2019-07-10 RCSB ##