data_SQ7 # _chem_comp.id SQ7 _chem_comp.name "3-(4-chlorophenyl)imidazole-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H5 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 208.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQ7 _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 5R96 _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 SQ7 N1 N1 N 0 1 N N N 23.671 118.610 11.463 3.673 -0.713 0.001 N1 SQ7 1 SQ7 C4 C1 C 0 1 N N N 22.902 117.669 12.161 2.379 -1.070 0.001 C4 SQ7 2 SQ7 C5 C2 C 0 1 N N N 24.785 117.986 10.719 3.772 0.583 -0.000 C5 SQ7 3 SQ7 C6 C3 C 0 1 N N N 24.589 116.499 11.027 2.376 1.109 -0.002 C6 SQ7 4 SQ7 C7 C4 C 0 1 Y N N 22.548 115.101 13.789 -0.518 1.209 0.006 C7 SQ7 5 SQ7 C8 C5 C 0 1 Y N N 21.951 113.922 14.247 -1.899 1.203 0.004 C8 SQ7 6 SQ7 N N2 N 0 1 N N N 23.468 116.381 11.901 1.583 0.014 -0.001 N SQ7 7 SQ7 C C6 C 0 1 Y N N 21.773 112.874 13.348 -2.587 0.002 0.001 C SQ7 8 SQ7 O O1 O 0 1 N N N 21.921 117.893 12.864 1.980 -2.217 0.002 O SQ7 9 SQ7 C1 C7 C 0 1 Y N N 22.185 112.922 12.003 -1.892 -1.195 -0.002 C1 SQ7 10 SQ7 C2 C8 C 0 1 Y N N 22.772 114.087 11.548 -0.511 -1.194 -0.001 C2 SQ7 11 SQ7 C3 C9 C 0 1 Y N N 22.942 115.173 12.430 0.181 0.010 -0.002 C3 SQ7 12 SQ7 O1 O2 O 0 1 N N N 25.230 115.583 10.619 2.027 2.271 -0.004 O1 SQ7 13 SQ7 CL CL1 CL 0 0 N N N 20.938 111.459 13.861 -4.323 -0.004 -0.001 CL SQ7 14 SQ7 H1 H1 H 0 1 N N N 25.544 118.458 10.113 4.683 1.163 -0.000 H1 SQ7 15 SQ7 H2 H2 H 0 1 N N N 22.705 115.936 14.455 0.018 2.147 0.008 H2 SQ7 16 SQ7 H3 H3 H 0 1 N N N 21.635 113.827 15.275 -2.444 2.136 0.007 H3 SQ7 17 SQ7 H4 H4 H 0 1 N N N 22.047 112.075 11.347 -2.431 -2.132 -0.004 H4 SQ7 18 SQ7 H5 H5 H 0 1 N N N 23.099 114.165 10.522 0.031 -2.128 -0.003 H5 SQ7 19 # # 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 SQ7 O1 C6 DOUB N N 1 SQ7 C5 C6 SING N N 2 SQ7 C5 N1 DOUB N N 3 SQ7 C6 N SING N N 4 SQ7 N1 C4 SING N N 5 SQ7 C2 C1 DOUB Y N 6 SQ7 C2 C3 SING Y N 7 SQ7 N C4 SING N N 8 SQ7 N C3 SING N N 9 SQ7 C1 C SING Y N 10 SQ7 C4 O DOUB N N 11 SQ7 C3 C7 DOUB Y N 12 SQ7 C CL SING N N 13 SQ7 C C8 DOUB Y N 14 SQ7 C7 C8 SING Y N 15 SQ7 C5 H1 SING N N 16 SQ7 C7 H2 SING N N 17 SQ7 C8 H3 SING N N 18 SQ7 C1 H4 SING N N 19 SQ7 C2 H5 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 SQ7 InChI InChI 1.03 "InChI=1S/C9H5ClN2O2/c10-6-1-3-7(4-2-6)12-8(13)5-11-9(12)14/h1-5H" SQ7 InChIKey InChI 1.03 NBCHVOUDLBVSEK-UHFFFAOYSA-N SQ7 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)N2C(=O)C=NC2=O" SQ7 SMILES CACTVS 3.385 "Clc1ccc(cc1)N2C(=O)C=NC2=O" SQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1N2C(=O)C=NC2=O)Cl" SQ7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1N2C(=O)C=NC2=O)Cl" # _pdbx_chem_comp_identifier.comp_id SQ7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-(4-chlorophenyl)imidazole-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 SQ7 "Create component" 2020-03-11 RCSB SQ7 "Initial release" 2020-07-22 RCSB ##