data_DQN # _chem_comp.id DQN _chem_comp.name DUROQUINONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 164.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QRD _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 DQN C1 C1 C 0 1 N N N 35.004 10.481 29.696 1.408 0.003 0.000 C1 DQN 1 DQN O1 O1 O 0 1 N N N 34.904 11.600 29.124 2.623 0.002 0.000 O1 DQN 2 DQN C2 C2 C 0 1 N N N 36.014 10.376 30.708 0.670 -0.001 1.279 C2 DQN 3 DQN C2M C2M C 0 1 N N N 36.722 11.645 31.068 1.423 -0.001 2.584 C2M DQN 4 DQN C3 C3 C 0 1 N N N 36.134 9.143 31.351 -0.670 -0.000 1.279 C3 DQN 5 DQN C3M C3M C 0 1 N N N 36.937 8.769 32.581 -1.423 0.000 2.584 C3M DQN 6 DQN C4 C4 C 0 1 N N N 35.316 8.068 30.891 -1.408 0.000 0.000 C4 DQN 7 DQN O4 O4 O 0 1 N N N 35.528 6.931 31.394 -2.623 0.001 0.000 O4 DQN 8 DQN C5 C5 C 0 1 N N N 34.312 8.149 29.869 -0.670 -0.000 -1.279 C5 DQN 9 DQN C5M C5M C 0 1 N N N 33.417 6.931 29.689 -1.423 0.000 -2.584 C5M DQN 10 DQN C6 C6 C 0 1 N N N 34.118 9.398 29.291 0.670 -0.001 -1.279 C6 DQN 11 DQN C6M C6M C 0 1 N N N 32.975 9.693 28.347 1.423 -0.002 -2.584 C6M DQN 12 DQN H2M1 1H2M H 0 0 N N N 37.507 11.563 31.855 2.495 -0.002 2.385 H2M1 DQN 13 DQN H2M2 2H2M H 0 0 N N N 37.153 12.109 30.150 1.160 0.888 3.155 H2M2 DQN 14 DQN H2M3 3H2M H 0 0 N N N 35.977 12.423 31.356 1.159 -0.891 3.156 H2M3 DQN 15 DQN H3M1 1H3M H 0 0 N N N 37.032 7.784 33.094 -2.495 0.000 2.385 H3M1 DQN 16 DQN H3M2 2H3M H 0 0 N N N 37.982 9.083 32.354 -1.160 -0.890 3.156 H3M2 DQN 17 DQN H3M3 3H3M H 0 0 N N N 36.607 9.481 33.373 -1.159 0.890 3.155 H3M3 DQN 18 DQN H5M1 1H5M H 0 0 N N N 32.636 6.993 28.894 -2.495 0.001 -2.385 H5M1 DQN 19 DQN H5M2 2H5M H 0 0 N N N 34.046 6.026 29.522 -1.159 0.890 -3.155 H5M2 DQN 20 DQN H5M3 3H5M H 0 0 N N N 32.938 6.671 30.662 -1.160 -0.889 -3.156 H5M3 DQN 21 DQN H6M1 1H6M H 0 0 N N N 32.296 8.864 28.037 2.495 -0.003 -2.385 H6M1 DQN 22 DQN H6M2 2H6M H 0 0 N N N 32.359 10.516 28.777 1.159 -0.892 -3.155 H6M2 DQN 23 DQN H6M3 3H6M H 0 0 N N N 33.384 10.181 27.431 1.161 0.887 -3.155 H6M3 DQN 24 # 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 DQN C1 O1 DOUB N N 1 DQN C1 C2 SING N N 2 DQN C1 C6 SING N N 3 DQN C2 C2M SING N N 4 DQN C2 C3 DOUB N N 5 DQN C2M H2M1 SING N N 6 DQN C2M H2M2 SING N N 7 DQN C2M H2M3 SING N N 8 DQN C3 C3M SING N N 9 DQN C3 C4 SING N N 10 DQN C3M H3M1 SING N N 11 DQN C3M H3M2 SING N N 12 DQN C3M H3M3 SING N N 13 DQN C4 O4 DOUB N N 14 DQN C4 C5 SING N N 15 DQN C5 C5M SING N N 16 DQN C5 C6 DOUB N N 17 DQN C5M H5M1 SING N N 18 DQN C5M H5M2 SING N N 19 DQN C5M H5M3 SING N N 20 DQN C6 C6M SING N N 21 DQN C6M H6M1 SING N N 22 DQN C6M H6M2 SING N N 23 DQN C6M H6M3 SING N N 24 # 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 DQN SMILES ACDLabs 10.04 "O=C1C(=C(C(=O)C(=C1C)C)C)C" DQN SMILES_CANONICAL CACTVS 3.341 "CC1=C(C)C(=O)C(=C(C)C1=O)C" DQN SMILES CACTVS 3.341 "CC1=C(C)C(=O)C(=C(C)C1=O)C" DQN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C(=C(C1=O)C)C)C" DQN SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C(=C(C1=O)C)C)C" DQN InChI InChI 1.03 "InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3" DQN InChIKey InChI 1.03 WAMKWBHYPYBEJY-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 DQN "SYSTEMATIC NAME" ACDLabs 10.04 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione DQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-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 DQN "Create component" 1999-07-08 EBI DQN "Modify descriptor" 2011-06-04 RCSB #