data_H5E # _chem_comp.id H5E _chem_comp.name "6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O2 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 279.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5E _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 6I79 _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 H5E C1 C1 C 0 1 N N N 13.531 -19.335 7.504 3.438 1.733 -1.551 C1 H5E 1 H5E C2 C2 C 0 1 N N N 12.760 -18.257 6.668 3.577 1.050 -0.189 C2 H5E 2 H5E C3 C3 C 0 1 N N N 11.770 -18.948 5.674 4.977 0.447 -0.061 C3 H5E 3 H5E C4 C4 C 0 1 N N N 13.791 -17.400 5.847 3.361 2.079 0.922 C4 H5E 4 H5E C5 C5 C 0 1 Y N N 11.905 -17.459 7.669 2.547 -0.044 -0.068 C5 H5E 5 H5E C6 C6 C 0 1 Y N N 11.987 -16.151 7.974 2.657 -1.214 -0.704 C6 H5E 6 H5E C8 C7 C 0 1 Y N N 10.263 -17.366 9.189 0.654 -0.928 0.698 C8 H5E 7 H5E N10 N1 N 0 1 N N N 8.042 -16.957 10.166 -1.730 -0.475 0.658 N10 H5E 8 H5E C11 C8 C 0 1 N N N 7.976 -15.944 11.042 -2.483 -1.240 -0.143 C11 H5E 9 H5E N13 N2 N 0 1 N N N 6.828 -15.275 10.941 -3.430 -0.531 -0.789 N13 H5E 10 H5E C15 C9 C 0 1 N N N 4.545 -16.051 9.982 -3.486 2.032 -1.299 C15 H5E 11 H5E C16 C10 C 0 1 N N N 5.156 -15.072 8.969 -4.461 1.783 -0.144 C16 H5E 12 H5E C17 C11 C 0 1 N N N 6.923 -17.015 9.411 -2.112 0.819 0.614 C17 H5E 13 H5E S7 S1 S 0 1 Y N N 10.793 -15.749 9.191 1.250 -2.191 -0.289 S7 H5E 14 H5E C9 C12 C 0 1 N N N 9.162 -17.897 10.053 -0.631 -0.981 1.484 C9 H5E 15 H5E O12 O1 O 0 1 N N N 8.833 -15.629 11.860 -2.329 -2.438 -0.273 O12 H5E 16 H5E C14 C13 C 0 1 N N N 6.048 -15.894 9.885 -3.269 0.859 -0.353 C14 H5E 17 H5E O18 O2 O 0 1 N N N 6.655 -17.785 8.533 -1.630 1.750 1.223 O18 H5E 18 H5E N19 N3 N 0 1 Y N N 10.949 -18.061 8.368 1.467 0.074 0.677 N19 H5E 19 H5E H1 H1 H 0 1 N N N 14.223 -18.836 8.198 2.440 2.162 -1.642 H1 H5E 20 H5E H2 H2 H 0 1 N N N 12.811 -19.939 8.076 4.183 2.524 -1.638 H2 H5E 21 H5E H3 H3 H 0 1 N N N 14.100 -19.987 6.825 3.592 1.000 -2.343 H3 H5E 22 H5E H4 H4 H 0 1 N N N 11.044 -19.551 6.239 5.723 1.238 -0.149 H4 H5E 23 H5E H5 H5 H 0 1 N N N 11.237 -18.180 5.094 5.076 -0.040 0.909 H5 H5E 24 H5E H6 H6 H 0 1 N N N 12.333 -19.599 4.989 5.131 -0.286 -0.853 H6 H5E 25 H5E H7 H7 H 0 1 N N N 14.493 -16.909 6.537 2.363 2.508 0.831 H7 H5E 26 H5E H8 H8 H 0 1 N N N 14.349 -18.055 5.162 3.460 1.592 1.893 H8 H5E 27 H5E H9 H9 H 0 1 N N N 13.253 -16.636 5.267 4.106 2.869 0.835 H9 H5E 28 H5E H10 H10 H 0 1 N N N 12.685 -15.453 7.534 3.465 -1.509 -1.357 H10 H5E 29 H5E H11 H11 H 0 1 N N N 6.553 -14.488 11.493 -4.086 -0.872 -1.417 H11 H5E 30 H5E H12 H12 H 0 1 N N N 4.007 -15.668 10.862 -3.833 1.809 -2.308 H12 H5E 31 H5E H13 H13 H 0 1 N N N 4.064 -16.977 9.632 -2.809 2.882 -1.212 H13 H5E 32 H5E H14 H14 H 0 1 N N N 5.058 -13.987 9.122 -4.424 2.468 0.703 H14 H5E 33 H5E H15 H15 H 0 1 N N N 5.116 -15.295 7.893 -5.448 1.395 -0.393 H15 H5E 34 H5E H16 H16 H 0 1 N N N 8.792 -18.837 9.618 -0.838 -2.012 1.772 H16 H5E 35 H5E H17 H17 H 0 1 N N N 9.564 -18.092 11.058 -0.535 -0.366 2.378 H17 H5E 36 # # 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 H5E C3 C2 SING N N 1 H5E C4 C2 SING N N 2 H5E C2 C1 SING N N 3 H5E C2 C5 SING N N 4 H5E C5 C6 DOUB Y N 5 H5E C5 N19 SING Y N 6 H5E C6 S7 SING Y N 7 H5E N19 C8 DOUB Y N 8 H5E O18 C17 DOUB N N 9 H5E C16 C14 SING N N 10 H5E C16 C15 SING N N 11 H5E C8 S7 SING Y N 12 H5E C8 C9 SING N N 13 H5E C17 C14 SING N N 14 H5E C17 N10 SING N N 15 H5E C14 C15 SING N N 16 H5E C14 N13 SING N N 17 H5E C9 N10 SING N N 18 H5E N10 C11 SING N N 19 H5E N13 C11 SING N N 20 H5E C11 O12 DOUB N N 21 H5E C1 H1 SING N N 22 H5E C1 H2 SING N N 23 H5E C1 H3 SING N N 24 H5E C3 H4 SING N N 25 H5E C3 H5 SING N N 26 H5E C3 H6 SING N N 27 H5E C4 H7 SING N N 28 H5E C4 H8 SING N N 29 H5E C4 H9 SING N N 30 H5E C6 H10 SING N N 31 H5E N13 H11 SING N N 32 H5E C15 H12 SING N N 33 H5E C15 H13 SING N N 34 H5E C16 H14 SING N N 35 H5E C16 H15 SING N N 36 H5E C9 H16 SING N N 37 H5E C9 H17 SING N N 38 # # 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 H5E InChI InChI 1.03 "InChI=1S/C13H17N3O2S/c1-12(2,3)8-7-19-9(14-8)6-16-10(17)13(4-5-13)15-11(16)18/h7H,4-6H2,1-3H3,(H,15,18)" H5E InChIKey InChI 1.03 CFOGTQXOCWUQMT-UHFFFAOYSA-N H5E SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1" H5E SMILES CACTVS 3.385 "CC(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1" H5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1csc(n1)CN2C(=O)C3(CC3)NC2=O" H5E SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1csc(n1)CN2C(=O)C3(CC3)NC2=O" # _pdbx_chem_comp_identifier.comp_id H5E _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 "6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H5E "Create component" 2018-11-16 EBI H5E "Initial release" 2019-07-10 RCSB ##