data_MXT # _chem_comp.id MXT _chem_comp.name "1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C13 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 254.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXT _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 2V93 _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 MXT N1 N1 N 0 1 N N N 2.603 28.646 36.364 -1.809 0.052 0.034 N1 MXT 1 MXT N2 N2 N 0 1 N N N 5.772 29.869 39.060 2.433 -0.034 -0.034 N2 MXT 2 MXT O2 O2 O 0 1 N N N 6.539 30.058 39.995 3.084 -1.155 -0.712 O2 MXT 3 MXT O11 O11 O 0 1 N N N 1.549 30.729 36.245 -2.664 1.863 1.099 O11 MXT 4 MXT O12 O12 O 0 1 N N N 3.232 26.447 35.902 -1.483 -1.885 -1.099 O12 MXT 5 MXT C14 C14 C 0 1 N N N 1.686 29.598 35.808 -2.804 0.825 0.488 C14 MXT 6 MXT C21 C21 C 0 1 N N N 3.501 28.963 37.504 -0.392 0.384 0.229 C21 MXT 7 MXT C22 C22 C 0 1 N N N 3.761 30.481 37.646 0.283 0.532 -1.134 C22 MXT 8 MXT C23 C23 C 0 1 N N N 4.798 28.108 37.493 0.290 -0.752 0.989 C23 MXT 9 MXT C24 C24 C 0 1 N N N 4.619 30.854 38.900 1.765 0.854 -0.962 C24 MXT 10 MXT C25 C25 C 0 1 N N N 3.753 30.815 40.199 1.925 2.319 -0.539 C25 MXT 11 MXT C26 C26 C 0 1 N N N 5.196 32.292 38.703 2.438 0.702 -2.344 C26 MXT 12 MXT C27 C27 C 0 1 N N N 6.102 28.751 38.078 1.772 -0.444 1.188 C27 MXT 13 MXT C28 C28 C 0 1 N N N 6.891 27.618 38.817 1.933 0.614 2.286 C28 MXT 14 MXT C29 C29 C 0 1 N N N 7.012 29.339 36.956 2.453 -1.735 1.694 C29 MXT 15 MXT C11 C11 C 0 1 N N N 1.499 27.527 34.512 -3.726 -1.085 -0.636 C11 MXT 16 MXT C12 C12 C 0 1 N N N 0.946 28.965 34.626 -4.130 0.198 0.119 C12 MXT 17 MXT C13 C13 C 0 1 N N N 2.536 27.414 35.644 -2.213 -1.050 -0.609 C13 MXT 18 MXT H21 H21 H 0 1 N N N 2.966 28.671 38.420 -0.322 1.312 0.790 H21 MXT 19 MXT H121 1H12 H 0 0 N N N -0.139 28.953 34.806 -4.701 -0.048 1.014 H121 MXT 20 MXT H122 2H12 H 0 0 N N N 1.103 29.534 33.698 -4.701 0.861 -0.531 H122 MXT 21 MXT H221 1H22 H 0 0 N N N 4.300 30.821 36.749 0.175 -0.399 -1.695 H221 MXT 22 MXT H222 2H22 H 0 0 N N N 2.782 30.969 37.765 -0.201 1.337 -1.692 H222 MXT 23 MXT H231 1H23 H 0 0 N N N 4.591 27.209 38.092 -0.189 -0.876 1.963 H231 MXT 24 MXT H232 2H23 H 0 0 N N N 5.018 27.943 36.428 0.185 -1.681 0.424 H232 MXT 25 MXT H251 1H25 H 0 0 N N N 4.412 30.806 41.080 2.984 2.576 -0.512 H251 MXT 26 MXT H252 2H25 H 0 0 N N N 3.106 31.704 40.235 1.413 2.962 -1.255 H252 MXT 27 MXT H253 3H25 H 0 0 N N N 3.131 29.908 40.198 1.492 2.461 0.451 H253 MXT 28 MXT H261 1H26 H 0 0 N N N 5.332 32.771 39.684 2.345 -0.331 -2.681 H261 MXT 29 MXT H262 2H26 H 0 0 N N N 6.166 32.230 38.188 1.950 1.363 -3.061 H262 MXT 30 MXT H263 3H26 H 0 0 N N N 4.497 32.888 38.098 3.493 0.965 -2.266 H263 MXT 31 MXT H281 1H28 H 0 0 N N N 7.076 26.786 38.122 1.494 1.554 1.952 H281 MXT 32 MXT H282 2H28 H 0 0 N N N 7.852 28.015 39.177 1.426 0.278 3.191 H282 MXT 33 MXT H283 3H28 H 0 0 N N N 6.300 27.257 39.671 2.992 0.762 2.496 H283 MXT 34 MXT H291 1H29 H 0 0 N N N 6.421 29.477 36.039 3.507 -1.539 1.887 H291 MXT 35 MXT H292 2H29 H 0 0 N N N 7.415 30.309 37.282 1.970 -2.063 2.615 H292 MXT 36 MXT H293 3H29 H 0 0 N N N 7.842 28.645 36.756 2.360 -2.515 0.939 H293 MXT 37 MXT H111 1H11 H 0 0 N N N 0.697 26.784 34.635 -4.095 -1.969 -0.117 H111 MXT 38 MXT H112 2H11 H 0 0 N N N 1.942 27.332 33.524 -4.095 -1.059 -1.662 H112 MXT 39 MXT HO21 1HO2 H 0 0 N N N 7.430 30.107 39.669 3.539 -1.765 -0.116 HO21 MXT 40 # 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 MXT N1 C14 SING N N 1 MXT N1 C21 SING N N 2 MXT N1 C13 SING N N 3 MXT N2 O2 SING N N 4 MXT N2 C24 SING N N 5 MXT N2 C27 SING N N 6 MXT O11 C14 DOUB N N 7 MXT O12 C13 DOUB N N 8 MXT C14 C12 SING N N 9 MXT C21 C22 SING N N 10 MXT C21 C23 SING N N 11 MXT C22 C24 SING N N 12 MXT C23 C27 SING N N 13 MXT C24 C25 SING N N 14 MXT C24 C26 SING N N 15 MXT C27 C28 SING N N 16 MXT C27 C29 SING N N 17 MXT C11 C12 SING N N 18 MXT C11 C13 SING N N 19 MXT C21 H21 SING N N 20 MXT C12 H121 SING N N 21 MXT C12 H122 SING N N 22 MXT C22 H221 SING N N 23 MXT C22 H222 SING N N 24 MXT C23 H231 SING N N 25 MXT C23 H232 SING N N 26 MXT C25 H251 SING N N 27 MXT C25 H252 SING N N 28 MXT C25 H253 SING N N 29 MXT C26 H261 SING N N 30 MXT C26 H262 SING N N 31 MXT C26 H263 SING N N 32 MXT C28 H281 SING N N 33 MXT C28 H282 SING N N 34 MXT C28 H283 SING N N 35 MXT C29 H291 SING N N 36 MXT C29 H292 SING N N 37 MXT C29 H293 SING N N 38 MXT C11 H111 SING N N 39 MXT C11 H112 SING N N 40 MXT O2 HO21 SING N N 41 # 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 MXT SMILES ACDLabs 10.04 "O=C1N(C(=O)CC1)C2CC(N(O)C(C)(C)C2)(C)C" MXT SMILES_CANONICAL CACTVS 3.341 "CC1(C)CC(CC(C)(C)N1O)N2C(=O)CCC2=O" MXT SMILES CACTVS 3.341 "CC1(C)CC(CC(C)(C)N1O)N2C(=O)CCC2=O" MXT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CC(CC(N1O)(C)C)N2C(=O)CCC2=O)C" MXT SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CC(CC(N1O)(C)C)N2C(=O)CCC2=O)C" MXT InChI InChI 1.03 "InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3" MXT InChIKey InChI 1.03 ZHMZILPINCAHPK-UHFFFAOYSA-N # 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 MXT "SYSTEMATIC NAME" ACDLabs 10.04 "1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione" MXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)pyrrolidine-2,5-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 MXT "Create component" 2007-08-21 EBI MXT "Modify descriptor" 2011-06-04 RCSB #