data_9UQ # _chem_comp.id 9UQ _chem_comp.name "(3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-14 _chem_comp.pdbx_modified_date 2018-10-05 _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 232.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UQ _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 5OH1 _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 9UQ C12 C1 C 0 1 Y N N 26.491 -17.958 2.231 3.037 0.552 -0.849 C12 9UQ 1 9UQ C2 C2 C 0 1 N N N 26.520 -14.683 -0.841 -1.220 -0.986 0.948 C2 9UQ 2 9UQ C7 C3 C 0 1 N N N 24.693 -14.885 -2.477 -3.270 0.329 0.502 C7 9UQ 3 9UQ C6 C4 C 0 1 N N N 24.177 -15.217 -0.171 -1.246 1.056 -0.452 C6 9UQ 4 9UQ C5 C5 C 0 1 N N N 25.904 -14.072 -2.095 -2.737 -1.059 0.743 C5 9UQ 5 9UQ C4 C6 C 0 1 Y N N 26.211 -15.735 1.283 0.882 -0.108 -0.039 C4 9UQ 6 9UQ C3 C7 C 0 1 N N N 25.413 -13.336 0.923 -0.821 -1.143 -1.516 C3 9UQ 7 9UQ O2 O1 O 0 1 N N N 24.388 -15.029 -3.654 -4.406 0.595 0.833 O2 9UQ 8 9UQ O1 O2 O 0 1 N N N 23.252 -15.410 0.604 -0.612 1.958 -0.957 O1 9UQ 9 9UQ N1 N1 N 0 1 N N N 23.993 -15.433 -1.481 -2.513 1.276 -0.071 N1 9UQ 10 9UQ C1 C8 C 0 1 N N R 25.538 -14.751 0.333 -0.596 -0.289 -0.267 C1 9UQ 11 9UQ C8 C9 C 0 1 N N N 24.531 -13.214 2.141 -0.250 -2.543 -1.287 C8 9UQ 12 9UQ C9 C10 C 0 1 Y N N 27.293 -15.311 2.067 1.437 -0.433 1.186 C9 9UQ 13 9UQ C11 C11 C 0 1 Y N N 27.951 -16.185 2.928 2.792 -0.272 1.396 C11 9UQ 14 9UQ C13 C12 C 0 1 Y N N 27.555 -17.510 3.011 3.597 0.227 0.380 C13 9UQ 15 9UQ N2 N2 N 0 1 N N N 28.212 -18.343 3.850 4.966 0.401 0.592 N2 9UQ 16 9UQ C10 C13 C 0 1 Y N N 25.828 -17.080 1.369 1.681 0.384 -1.055 C10 9UQ 17 9UQ H1 H1 H 0 1 N N N 26.177 -18.989 2.293 3.659 0.941 -1.642 H1 9UQ 18 9UQ H2 H2 H 0 1 N N N 26.857 -15.703 -1.077 -0.999 -0.415 1.850 H2 9UQ 19 9UQ H3 H3 H 0 1 N N N 27.384 -14.072 -0.541 -0.812 -1.992 1.042 H3 9UQ 20 9UQ H4 H4 H 0 1 N N N 26.637 -14.090 -2.915 -2.958 -1.689 -0.118 H4 9UQ 21 9UQ H5 H5 H 0 1 N N N 25.605 -13.033 -1.893 -3.204 -1.480 1.633 H5 9UQ 22 9UQ H6 H6 H 0 1 N N N 26.421 -12.994 1.200 -1.890 -1.215 -1.720 H6 9UQ 23 9UQ H7 H7 H 0 1 N N N 25.004 -12.678 0.142 -0.320 -0.681 -2.367 H7 9UQ 24 9UQ H8 H8 H 0 1 N N N 23.261 -16.065 -1.737 -2.898 2.155 -0.216 H8 9UQ 25 9UQ H9 H9 H 0 1 N N N 24.513 -12.167 2.478 -0.316 -3.118 -2.211 H9 9UQ 26 9UQ H10 H10 H 0 1 N N N 23.510 -13.535 1.888 0.794 -2.465 -0.982 H10 9UQ 27 9UQ H11 H11 H 0 1 N N N 24.927 -13.851 2.946 -0.820 -3.045 -0.506 H11 9UQ 28 9UQ H12 H12 H 0 1 N N N 27.623 -14.285 2.002 0.810 -0.816 1.977 H12 9UQ 29 9UQ H13 H13 H 0 1 N N N 28.772 -15.829 3.533 3.225 -0.526 2.352 H13 9UQ 30 9UQ H14 H14 H 0 1 N N N 28.938 -17.840 4.319 5.527 0.749 -0.118 H14 9UQ 31 9UQ H15 H15 H 0 1 N N N 27.571 -18.710 4.525 5.356 0.174 1.451 H15 9UQ 32 9UQ H16 H16 H 0 1 N N N 25.011 -17.442 0.762 1.245 0.636 -2.010 H16 9UQ 33 # 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 9UQ O2 C7 DOUB N N 1 9UQ C7 C5 SING N N 2 9UQ C7 N1 SING N N 3 9UQ C5 C2 SING N N 4 9UQ N1 C6 SING N N 5 9UQ C2 C1 SING N N 6 9UQ C6 C1 SING N N 7 9UQ C6 O1 DOUB N N 8 9UQ C1 C3 SING N N 9 9UQ C1 C4 SING N N 10 9UQ C3 C8 SING N N 11 9UQ C4 C10 DOUB Y N 12 9UQ C4 C9 SING Y N 13 9UQ C10 C12 SING Y N 14 9UQ C9 C11 DOUB Y N 15 9UQ C12 C13 DOUB Y N 16 9UQ C11 C13 SING Y N 17 9UQ C13 N2 SING N N 18 9UQ C12 H1 SING N N 19 9UQ C2 H2 SING N N 20 9UQ C2 H3 SING N N 21 9UQ C5 H4 SING N N 22 9UQ C5 H5 SING N N 23 9UQ C3 H6 SING N N 24 9UQ C3 H7 SING N N 25 9UQ N1 H8 SING N N 26 9UQ C8 H9 SING N N 27 9UQ C8 H10 SING N N 28 9UQ C8 H11 SING N N 29 9UQ C9 H12 SING N N 30 9UQ C11 H13 SING N N 31 9UQ N2 H14 SING N N 32 9UQ N2 H15 SING N N 33 9UQ C10 H16 SING N N 34 # 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 9UQ InChI InChI 1.03 "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1" 9UQ InChIKey InChI 1.03 ROBVIMPUHSLWNV-CYBMUJFWSA-N 9UQ SMILES_CANONICAL CACTVS 3.385 "CC[C@@]1(CCC(=O)NC1=O)c2ccc(N)cc2" 9UQ SMILES CACTVS 3.385 "CC[C]1(CCC(=O)NC1=O)c2ccc(N)cc2" 9UQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@]1(CCC(=O)NC1=O)c2ccc(cc2)N" 9UQ SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(CCC(=O)NC1=O)c2ccc(cc2)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 9UQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-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 9UQ "Create component" 2017-07-14 EBI 9UQ "Initial release" 2018-10-10 RCSB #