data_LOQ # _chem_comp.id LOQ _chem_comp.name "1-(4-methylphenyl)pyrrolidine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-30 _chem_comp.pdbx_modified_date 2019-09-27 _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 189.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOQ _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 6SOT _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 LOQ C4 C1 C 0 1 Y N N 23.026 114.695 12.344 0.298 0.004 0.003 C4 LOQ 1 LOQ C5 C2 C 0 1 Y N N 22.859 113.593 11.492 0.994 0.674 -0.995 C5 LOQ 2 LOQ C6 C3 C 0 1 Y N N 22.343 112.414 12.009 2.375 0.671 -0.994 C6 LOQ 3 LOQ C7 C4 C 0 1 N N N 22.963 117.184 12.116 -1.825 -1.104 -0.225 C7 LOQ 4 LOQ C8 C5 C 0 1 N N N 23.775 118.251 11.401 -3.297 -0.761 -0.153 C8 LOQ 5 LOQ C10 C6 C 0 1 N N N 24.694 116.043 11.010 -1.831 1.103 0.222 C10 LOQ 6 LOQ N N1 N 0 1 N N N 23.543 115.920 11.839 -1.104 0.001 0.001 N LOQ 7 LOQ C C7 C 0 1 N N N 21.412 111.097 13.929 4.572 -0.001 -0.002 C LOQ 8 LOQ O O1 O 0 1 N N N 21.980 117.350 12.827 -1.372 -2.206 -0.446 O LOQ 9 LOQ C1 C8 C 0 1 Y N N 21.988 112.343 13.382 3.065 0.000 -0.001 C1 LOQ 10 LOQ C2 C9 C 0 1 Y N N 22.159 113.449 14.211 2.375 -0.668 0.994 C2 LOQ 11 LOQ C3 C10 C 0 1 Y N N 22.678 114.629 13.710 0.994 -0.668 0.998 C3 LOQ 12 LOQ C9 C11 C 0 1 N N N 24.921 117.506 10.691 -3.301 0.752 0.150 C9 LOQ 13 LOQ O1 O2 O 0 1 N N N 25.352 115.108 10.639 -1.383 2.206 0.446 O1 LOQ 14 LOQ H1 H1 H 0 1 N N N 23.128 113.662 10.448 0.455 1.197 -1.771 H1 LOQ 15 LOQ H2 H2 H 0 1 N N N 22.212 111.553 11.370 2.916 1.192 -1.769 H2 LOQ 16 LOQ H3 H3 H 0 1 N N N 24.179 118.973 12.125 -3.785 -0.962 -1.107 H3 LOQ 17 LOQ H4 H4 H 0 1 N N N 22.221 110.452 14.302 4.937 0.851 0.572 H4 LOQ 18 LOQ H5 H5 H 0 1 N N N 20.727 111.341 14.754 4.935 -0.925 0.449 H5 LOQ 19 LOQ H6 H6 H 0 1 N N N 20.859 110.570 13.137 4.935 0.070 -1.027 H6 LOQ 20 LOQ H7 H7 H 0 1 N N N 21.884 113.385 15.253 2.917 -1.191 1.768 H7 LOQ 21 LOQ H8 H8 H 0 1 N N N 22.815 115.486 14.353 0.456 -1.191 1.775 H8 LOQ 22 LOQ H9 H9 H 0 1 N N N 25.896 117.839 11.076 -3.788 1.303 -0.654 H9 LOQ 23 LOQ H10 H10 H 0 1 N N N 23.149 118.779 10.666 -3.782 -1.316 0.650 H10 LOQ 24 LOQ H11 H11 H 0 1 N N N 24.878 117.676 9.605 -3.790 0.950 1.104 H11 LOQ 25 # # 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 LOQ O1 C10 DOUB N N 1 LOQ C9 C10 SING N N 2 LOQ C9 C8 SING N N 3 LOQ C10 N SING N N 4 LOQ C8 C7 SING N N 5 LOQ C5 C6 DOUB Y N 6 LOQ C5 C4 SING Y N 7 LOQ N C7 SING N N 8 LOQ N C4 SING N N 9 LOQ C6 C1 SING Y N 10 LOQ C7 O DOUB N N 11 LOQ C4 C3 DOUB Y N 12 LOQ C1 C SING N N 13 LOQ C1 C2 DOUB Y N 14 LOQ C3 C2 SING Y N 15 LOQ C5 H1 SING N N 16 LOQ C6 H2 SING N N 17 LOQ C8 H3 SING N N 18 LOQ C H4 SING N N 19 LOQ C H5 SING N N 20 LOQ C H6 SING N N 21 LOQ C2 H7 SING N N 22 LOQ C3 H8 SING N N 23 LOQ C9 H9 SING N N 24 LOQ C8 H10 SING N N 25 LOQ C9 H11 SING N N 26 # # 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 LOQ InChI InChI 1.03 "InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-5H,6-7H2,1H3" LOQ InChIKey InChI 1.03 IDSFKFXFMNGXCK-UHFFFAOYSA-N LOQ SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)N2C(=O)CCC2=O" LOQ SMILES CACTVS 3.385 "Cc1ccc(cc1)N2C(=O)CCC2=O" LOQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)N2C(=O)CCC2=O" LOQ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)N2C(=O)CCC2=O" # _pdbx_chem_comp_identifier.comp_id LOQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(4-methylphenyl)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 LOQ "Create component" 2019-08-30 EBI LOQ "Initial release" 2019-10-02 RCSB ##