data_F2X # _chem_comp.id F2X _chem_comp.name "(2~{R})-2-methyl-5-oxidanyl-2,3-dihydronaphthalene-1,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-18 _chem_comp.pdbx_modified_date 2020-07-24 _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 190.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2X _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 6M60 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 F2X O2 O1 O 0 1 N N N -51.432 38.253 -26.153 2.165 -1.893 0.188 O2 F2X 1 F2X C4 C1 C 0 1 N N N -50.569 38.555 -25.369 1.513 -0.900 -0.057 C4 F2X 2 F2X C3 C2 C 0 1 N N R -49.244 37.842 -25.356 2.195 0.407 -0.400 C3 F2X 3 F2X C11 C3 C 0 1 N N N -49.393 36.398 -25.815 3.677 0.327 -0.027 C11 F2X 4 F2X C7 C4 C 0 1 N N N -48.533 37.871 -23.999 1.521 1.531 0.401 C7 F2X 5 F2X C5 C5 C 0 1 N N N -48.806 39.160 -23.258 0.048 1.549 0.056 C5 F2X 6 F2X O3 O2 O 0 1 N N N -48.015 39.557 -22.420 -0.517 2.593 -0.192 O3 F2X 7 F2X C1 C6 C 0 1 Y N N -50.848 39.686 -24.480 0.039 -0.941 -0.035 C1 F2X 8 F2X C2 C7 C 0 1 Y N N -49.997 39.973 -23.473 -0.684 0.275 0.027 C2 F2X 9 F2X C8 C8 C 0 1 Y N N -51.961 40.459 -24.699 -0.642 -2.150 -0.069 C8 F2X 10 F2X C10 C9 C 0 1 Y N N -52.186 41.525 -23.846 -2.029 -2.162 -0.047 C10 F2X 11 F2X C9 C10 C 0 1 Y N N -51.303 41.817 -22.802 -2.743 -0.982 0.010 C9 F2X 12 F2X C6 C11 C 0 1 Y N N -50.197 41.015 -22.634 -2.080 0.247 0.050 C6 F2X 13 F2X O1 O3 O 0 1 N N N -49.292 41.245 -21.655 -2.785 1.404 0.110 O1 F2X 14 F2X H1 H1 H 0 1 N N N -48.588 38.349 -26.078 2.093 0.605 -1.467 H1 F2X 15 F2X H2 H2 H 0 1 N N N -48.411 35.903 -25.795 4.148 -0.483 -0.583 H2 F2X 16 F2X H3 H3 H 0 1 N N N -50.084 35.869 -25.142 4.165 1.270 -0.274 H3 F2X 17 F2X H4 H4 H 0 1 N N N -49.793 36.378 -26.840 3.773 0.138 1.042 H4 F2X 18 F2X H5 H5 H 0 1 N N N -48.889 37.027 -23.391 1.645 1.346 1.468 H5 F2X 19 F2X H6 H6 H 0 1 N N N -47.449 37.775 -24.161 1.971 2.488 0.137 H6 F2X 20 F2X H7 H7 H 0 1 N N N -52.639 40.242 -25.511 -0.094 -3.080 -0.113 H7 F2X 21 F2X H8 H8 H 0 1 N N N -53.060 42.143 -23.989 -2.555 -3.105 -0.073 H8 F2X 22 F2X H9 H9 H 0 1 N N N -51.485 42.653 -22.142 -3.822 -1.010 0.027 H9 F2X 23 F2X H10 H10 H 0 1 N N N -48.575 40.626 -21.734 -3.004 1.776 -0.755 H10 F2X 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 F2X O2 C4 DOUB N N 1 F2X C11 C3 SING N N 2 F2X C4 C3 SING N N 3 F2X C4 C1 SING N N 4 F2X C3 C7 SING N N 5 F2X C8 C1 DOUB Y N 6 F2X C8 C10 SING Y N 7 F2X C1 C2 SING Y N 8 F2X C7 C5 SING N N 9 F2X C10 C9 DOUB Y N 10 F2X C2 C5 SING N N 11 F2X C2 C6 DOUB Y N 12 F2X C5 O3 DOUB N N 13 F2X C9 C6 SING Y N 14 F2X C6 O1 SING N N 15 F2X C3 H1 SING N N 16 F2X C11 H2 SING N N 17 F2X C11 H3 SING N N 18 F2X C11 H4 SING N N 19 F2X C7 H5 SING N N 20 F2X C7 H6 SING N N 21 F2X C8 H7 SING N N 22 F2X C10 H8 SING N N 23 F2X C9 H9 SING N N 24 F2X O1 H10 SING N N 25 # # 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 F2X InChI InChI 1.03 "InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3/t6-/m1/s1" F2X InChIKey InChI 1.03 ALPCEXCHMFUSAN-ZCFIWIBFSA-N F2X SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)c2c(O)cccc2C1=O" F2X SMILES CACTVS 3.385 "C[CH]1CC(=O)c2c(O)cccc2C1=O" F2X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC(=O)c2c(cccc2O)C1=O" F2X SMILES "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)c2c(cccc2O)C1=O" # _pdbx_chem_comp_identifier.comp_id F2X _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 "(2~{R})-2-methyl-5-oxidanyl-2,3-dihydronaphthalene-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 F2X "Create component" 2020-03-18 PDBJ F2X "Initial release" 2020-07-29 RCSB ##