data_1EP # _chem_comp.id 1EP _chem_comp.name "(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-07 _chem_comp.pdbx_modified_date 2013-06-28 _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 288.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EP _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 4IH6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1EP N1 N1 N 0 1 N N N -0.632 -31.444 -111.982 1.580 0.481 0.700 N1 1EP 1 1EP C2 C2 C 0 1 N N N 0.371 -31.714 -112.901 2.004 1.524 -0.023 C2 1EP 2 1EP O3 O3 O 0 1 N N N 1.020 -32.737 -112.978 1.577 2.655 0.106 O3 1EP 3 1EP N4 N4 N 0 1 N N N 0.474 -30.635 -113.705 2.956 1.182 -0.909 N4 1EP 4 1EP C5 C5 C 0 1 N N S -0.477 -29.578 -113.387 3.183 -0.265 -0.746 C5 1EP 5 1EP C6 C6 C 0 1 N N N -1.155 -30.177 -112.156 2.221 -0.654 0.359 C6 1EP 6 1EP O7 O7 O 0 1 N N N -1.955 -29.647 -111.406 2.058 -1.758 0.833 O7 1EP 7 1EP C8 C8 C 0 1 N N N -1.399 -29.322 -114.599 4.627 -0.538 -0.318 C8 1EP 8 1EP C9 C9 C 0 1 N N N -2.472 -30.393 -114.814 4.824 -2.043 -0.120 C9 1EP 9 1EP C10 C10 C 0 1 N N N -2.000 -27.933 -114.580 5.584 -0.036 -1.401 C10 1EP 10 1EP C11 C11 C 0 1 N N N -1.079 -32.381 -110.941 0.550 0.565 1.739 C11 1EP 11 1EP C12 C12 C 0 1 Y N N -1.722 -33.633 -111.491 -0.805 0.326 1.123 C12 1EP 12 1EP C13 C13 C 0 1 Y N N -2.574 -33.582 -112.591 -1.537 1.390 0.629 C13 1EP 13 1EP C14 C14 C 0 1 Y N N -3.198 -34.725 -113.063 -2.779 1.171 0.065 C14 1EP 14 1EP C15 C15 C 0 1 Y N N -3.001 -35.959 -112.449 -3.290 -0.111 -0.006 C15 1EP 15 1EP C16 C16 C 0 1 Y N N -2.134 -36.006 -111.357 -2.558 -1.175 0.486 C16 1EP 16 1EP C17 C17 C 0 1 Y N N -1.505 -34.864 -110.890 -1.313 -0.957 1.047 C17 1EP 17 1EP C18 C18 C 0 1 N N N -3.754 -37.222 -112.903 -4.645 -0.350 -0.621 C18 1EP 18 1EP C19 C19 C 0 1 N N N -2.766 -38.323 -113.341 -5.705 0.427 0.164 C19 1EP 19 1EP C20 C20 C 0 1 N N N -4.626 -37.738 -111.746 -4.637 0.126 -2.075 C20 1EP 20 1EP C21 C21 C 0 1 N N N -4.695 -36.976 -114.095 -4.971 -1.844 -0.575 C21 1EP 21 1EP H1 H1 H 0 1 N N N 1.140 -30.567 -114.448 3.404 1.771 -1.536 H1 1EP 22 1EP H2 H2 H 0 1 N N N 0.044 -28.649 -113.114 2.948 -0.796 -1.668 H2 1EP 23 1EP H3 H3 H 0 1 N N N -0.749 -29.363 -115.485 4.832 -0.019 0.618 H3 1EP 24 1EP H4 H4 H 0 1 N N N -2.002 -31.387 -114.822 5.852 -2.237 0.184 H4 1EP 25 1EP H5 H5 H 0 1 N N N -3.209 -30.343 -113.999 4.142 -2.400 0.651 H5 1EP 26 1EP H6 H6 H 0 1 N N N -2.977 -30.218 -115.776 4.618 -2.562 -1.056 H6 1EP 27 1EP H7 H7 H 0 1 N N N -1.204 -27.190 -114.424 5.443 1.036 -1.541 H7 1EP 28 1EP H8 H8 H 0 1 N N N -2.501 -27.737 -115.540 6.612 -0.231 -1.096 H8 1EP 29 1EP H9 H9 H 0 1 N N N -2.733 -27.862 -113.763 5.378 -0.555 -2.337 H9 1EP 30 1EP H10 H10 H 0 1 N N N -0.206 -32.674 -110.339 0.741 -0.191 2.501 H10 1EP 31 1EP H11 H11 H 0 1 N N N -1.811 -31.867 -110.301 0.573 1.554 2.194 H11 1EP 32 1EP H12 H12 H 0 1 N N N -2.751 -32.637 -113.084 -1.138 2.392 0.685 H12 1EP 33 1EP H13 H13 H 0 1 N N N -3.849 -34.658 -113.922 -3.352 2.003 -0.320 H13 1EP 34 1EP H14 H14 H 0 1 N N N -1.950 -36.951 -110.867 -2.957 -2.177 0.431 H14 1EP 35 1EP H15 H15 H 0 1 N N N -0.836 -34.933 -110.045 -0.739 -1.789 1.428 H15 1EP 36 1EP H16 H16 H 0 1 N N N -2.067 -38.537 -112.519 -5.473 1.492 0.131 H16 1EP 37 1EP H17 H17 H 0 1 N N N -3.324 -39.236 -113.595 -6.685 0.255 -0.281 H17 1EP 38 1EP H18 H18 H 0 1 N N N -2.202 -37.981 -114.221 -5.711 0.088 1.200 H18 1EP 39 1EP H19 H19 H 0 1 N N N -3.994 -37.929 -110.867 -3.882 -0.427 -2.634 H19 1EP 40 1EP H20 H20 H 0 1 N N N -5.385 -36.983 -111.494 -5.617 -0.046 -2.519 H20 1EP 41 1EP H21 H21 H 0 1 N N N -5.123 -38.671 -112.050 -4.405 1.191 -2.108 H21 1EP 42 1EP H22 H22 H 0 1 N N N -5.423 -36.195 -113.833 -4.977 -2.183 0.461 H22 1EP 43 1EP H23 H23 H 0 1 N N N -4.106 -36.651 -114.966 -5.951 -2.016 -1.019 H23 1EP 44 1EP H24 H24 H 0 1 N N N -5.228 -37.907 -114.339 -4.216 -2.397 -1.134 H24 1EP 45 # 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 1EP C9 C8 SING N N 1 1EP C8 C10 SING N N 2 1EP C8 C5 SING N N 3 1EP C21 C18 SING N N 4 1EP N4 C5 SING N N 5 1EP N4 C2 SING N N 6 1EP C5 C6 SING N N 7 1EP C19 C18 SING N N 8 1EP C14 C13 DOUB Y N 9 1EP C14 C15 SING Y N 10 1EP O3 C2 DOUB N N 11 1EP C18 C15 SING N N 12 1EP C18 C20 SING N N 13 1EP C2 N1 SING N N 14 1EP C13 C12 SING Y N 15 1EP C15 C16 DOUB Y N 16 1EP C6 N1 SING N N 17 1EP C6 O7 DOUB N N 18 1EP N1 C11 SING N N 19 1EP C12 C11 SING N N 20 1EP C12 C17 DOUB Y N 21 1EP C16 C17 SING Y N 22 1EP N4 H1 SING N N 23 1EP C5 H2 SING N N 24 1EP C8 H3 SING N N 25 1EP C9 H4 SING N N 26 1EP C9 H5 SING N N 27 1EP C9 H6 SING N N 28 1EP C10 H7 SING N N 29 1EP C10 H8 SING N N 30 1EP C10 H9 SING N N 31 1EP C11 H10 SING N N 32 1EP C11 H11 SING N N 33 1EP C13 H12 SING N N 34 1EP C14 H13 SING N N 35 1EP C16 H14 SING N N 36 1EP C17 H15 SING N N 37 1EP C19 H16 SING N N 38 1EP C19 H17 SING N N 39 1EP C19 H18 SING N N 40 1EP C20 H19 SING N N 41 1EP C20 H20 SING N N 42 1EP C20 H21 SING N N 43 1EP C21 H22 SING N N 44 1EP C21 H23 SING N N 45 1EP C21 H24 SING N N 46 # 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 1EP SMILES ACDLabs 12.01 "O=C1N(C(=O)NC1C(C)C)Cc2ccc(cc2)C(C)(C)C" 1EP InChI InChI 1.03 "InChI=1S/C17H24N2O2/c1-11(2)14-15(20)19(16(21)18-14)10-12-6-8-13(9-7-12)17(3,4)5/h6-9,11,14H,10H2,1-5H3,(H,18,21)/t14-/m0/s1" 1EP InChIKey InChI 1.03 CTDZHQXPMZUNNH-AWEZNQCLSA-N 1EP SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@@H]1NC(=O)N(Cc2ccc(cc2)C(C)(C)C)C1=O" 1EP SMILES CACTVS 3.370 "CC(C)[CH]1NC(=O)N(Cc2ccc(cc2)C(C)(C)C)C1=O" 1EP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@H]1C(=O)N(C(=O)N1)Cc2ccc(cc2)C(C)(C)C" 1EP SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1C(=O)N(C(=O)N1)Cc2ccc(cc2)C(C)(C)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 1EP "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione" 1EP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-3-[(4-tert-butylphenyl)methyl]-5-propan-2-yl-imidazolidine-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 1EP "Create component" 2013-01-07 RCSB 1EP "Initial release" 2013-07-03 RCSB #