data_6HQ # _chem_comp.id 6HQ _chem_comp.name 1,5,5-trimethylimidazolidine-2,4-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 142.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HQ _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 5JAH _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 6HQ C1 C1 C 0 1 N N N 29.105 1.458 -2.082 -1.774 1.670 -0.005 C1 6HQ 1 6HQ C3 C2 C 0 1 N N N 28.086 3.695 -1.865 -1.151 -0.763 0.002 C3 6HQ 2 6HQ C6 C3 C 0 1 N N N 25.843 3.234 -1.846 1.070 -0.827 0.001 C6 6HQ 3 6HQ C8 C4 C 0 1 N N N 26.574 1.898 -2.041 0.635 0.625 0.002 C8 6HQ 4 6HQ C10 C5 C 0 1 N N N 26.279 0.962 -0.883 1.133 1.339 1.259 C10 6HQ 5 6HQ N2 N1 N 0 1 N N N 27.963 2.355 -2.023 -0.836 0.545 -0.000 N2 6HQ 6 6HQ O4 O1 O 0 1 N N N 29.114 4.344 -1.847 -2.291 -1.184 0.002 O4 6HQ 7 6HQ N5 N2 N 0 1 N N N 26.798 4.197 -1.729 -0.068 -1.549 -0.000 N5 6HQ 8 6HQ O7 O2 O 0 1 N N N 24.646 3.404 -1.802 2.206 -1.251 -0.001 O7 6HQ 9 6HQ C9 C6 C 0 1 N N N 26.189 1.277 -3.385 1.137 1.334 -1.258 C9 6HQ 10 6HQ H11 H1 H 0 1 N N N 30.035 2.045 -2.054 -2.005 1.947 -1.033 H11 6HQ 11 6HQ H13 H2 H 0 1 N N N 29.078 0.773 -1.222 -2.691 1.381 0.509 H13 6HQ 12 6HQ H12 H3 H 0 1 N N N 29.067 0.877 -3.015 -1.323 2.521 0.507 H12 6HQ 13 6HQ H19 H4 H 0 1 N N N 26.569 1.444 0.062 0.808 0.790 2.142 H19 6HQ 14 6HQ H18 H5 H 0 1 N N N 25.203 0.732 -0.862 2.222 1.388 1.242 H18 6HQ 15 6HQ H20 H6 H 0 1 N N N 26.850 0.031 -1.010 0.725 2.349 1.289 H20 6HQ 16 6HQ H14 H7 H 0 1 N N N 26.594 5.162 -1.563 -0.098 -2.519 -0.002 H14 6HQ 17 6HQ H15 H8 H 0 1 N N N 25.139 0.949 -3.351 0.729 2.344 -1.293 H15 6HQ 18 6HQ H16 H9 H 0 1 N N N 26.314 2.024 -4.183 2.226 1.383 -1.237 H16 6HQ 19 6HQ H17 H10 H 0 1 N N N 26.837 0.411 -3.588 0.814 0.780 -2.139 H17 6HQ 20 # 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 6HQ C9 C8 SING N N 1 6HQ C1 N2 SING N N 2 6HQ C8 N2 SING N N 3 6HQ C8 C6 SING N N 4 6HQ C8 C10 SING N N 5 6HQ N2 C3 SING N N 6 6HQ C3 O4 DOUB N N 7 6HQ C3 N5 SING N N 8 6HQ C6 O7 DOUB N N 9 6HQ C6 N5 SING N N 10 6HQ C1 H11 SING N N 11 6HQ C1 H13 SING N N 12 6HQ C1 H12 SING N N 13 6HQ C10 H19 SING N N 14 6HQ C10 H18 SING N N 15 6HQ C10 H20 SING N N 16 6HQ N5 H14 SING N N 17 6HQ C9 H15 SING N N 18 6HQ C9 H16 SING N N 19 6HQ C9 H17 SING N N 20 # 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 6HQ SMILES ACDLabs 12.01 "CN1C(=O)NC(=O)C1(C)C" 6HQ InChI InChI 1.03 "InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10)" 6HQ InChIKey InChI 1.03 ZNYIPTYJBRGSSL-UHFFFAOYSA-N 6HQ SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)NC(=O)C1(C)C" 6HQ SMILES CACTVS 3.385 "CN1C(=O)NC(=O)C1(C)C" 6HQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(C(=O)NC(=O)N1C)C" 6HQ SMILES "OpenEye OEToolkits" 2.0.4 "CC1(C(=O)NC(=O)N1C)C" # 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 6HQ "SYSTEMATIC NAME" ACDLabs 12.01 1,5,5-trimethylimidazolidine-2,4-dione 6HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 1,5,5-trimethylimidazolidine-2,4-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 6HQ "Create component" 2016-04-12 EBI 6HQ "Initial release" 2016-05-25 RCSB #