data_83U # _chem_comp.id 83U _chem_comp.name "dibenzothiophene 5-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-06 _chem_comp.pdbx_modified_date 2017-08-04 _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 200.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83U _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 5XDG _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 83U C4 C1 C 0 1 Y N N 10.934 -50.581 33.111 1.329 -0.522 -0.175 C4 83U 1 83U C7 C2 C 0 1 Y N N 10.773 -51.755 29.782 -2.695 -0.681 -0.193 C7 83U 2 83U C1 C3 C 0 1 Y N N 9.518 -51.792 31.847 -0.743 0.728 -0.016 C1 83U 3 83U O1 O1 O 0 1 N N N 12.860 -51.312 31.902 0.001 -2.329 0.943 O1 83U 4 83U C10 C4 C 0 1 Y N N 9.555 -50.645 35.475 2.962 1.676 0.104 C10 83U 5 83U S1 S1 S 0 1 N N N 11.558 -50.605 31.824 0.000 -1.681 -0.322 S1 83U 6 83U C2 C5 C 0 1 Y N N 9.724 -51.251 33.168 0.743 0.728 -0.017 C2 83U 7 83U C3 C6 C 0 1 Y N N 10.618 -51.402 31.105 -1.329 -0.522 -0.174 C3 83U 8 83U C5 C7 C 0 1 Y N N 8.536 -52.574 31.248 -1.597 1.837 0.125 C5 83U 9 83U C6 C8 C 0 1 Y N N 9.027 -51.290 34.372 1.596 1.838 0.124 C6 83U 10 83U C8 C9 C 0 1 Y N N 11.470 -49.936 34.203 2.695 -0.681 -0.191 C8 83U 11 83U C9 C10 C 0 1 Y N N 8.681 -52.931 29.922 -2.963 1.676 0.106 C9 83U 12 83U C11 C11 C 0 1 Y N N 9.793 -52.521 29.192 -3.522 0.421 -0.053 C11 83U 13 83U C12 C12 C 0 1 Y N N 10.770 -49.971 35.390 3.522 0.421 -0.052 C12 83U 14 83U H3 H1 H 0 1 N N N 11.641 -51.439 29.222 -3.123 -1.665 -0.318 H3 83U 15 83U H6 H3 H 0 1 N N N 9.019 -50.664 36.412 3.604 2.538 0.213 H6 83U 16 83U H1 H5 H 0 1 N N N 7.673 -52.897 31.811 -1.176 2.824 0.250 H1 83U 17 83U H2 H6 H 0 1 N N N 8.087 -51.817 34.444 1.176 2.824 0.250 H2 83U 18 83U H4 H8 H 0 1 N N N 12.414 -49.416 34.131 3.123 -1.665 -0.311 H4 83U 19 83U H5 H9 H 0 1 N N N 7.923 -53.535 29.446 -3.605 2.537 0.217 H5 83U 20 83U H7 H10 H 0 1 N N N 9.888 -52.806 28.155 -4.595 0.301 -0.067 H7 83U 21 83U H8 H11 H 0 1 N N N 11.167 -49.471 36.261 4.595 0.302 -0.068 H8 83U 22 # 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 83U C4 S1 SING N N 1 83U C4 C2 SING Y N 2 83U C4 C8 DOUB Y N 3 83U C7 C3 DOUB Y N 4 83U C7 C11 SING Y N 5 83U C1 C2 SING N N 6 83U C1 C3 SING Y N 7 83U C1 C5 DOUB Y N 8 83U O1 S1 DOUB N N 9 83U C10 C6 SING Y N 10 83U C10 C12 DOUB Y N 11 83U S1 C3 SING N N 12 83U C2 C6 DOUB Y N 13 83U C5 C9 SING Y N 14 83U C8 C12 SING Y N 15 83U C9 C11 DOUB Y N 16 83U C7 H3 SING N N 17 83U C10 H6 SING N N 18 83U C5 H1 SING N N 19 83U C6 H2 SING N N 20 83U C8 H4 SING N N 21 83U C9 H5 SING N N 22 83U C11 H7 SING N N 23 83U C12 H8 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 83U InChI InChI 1.03 "InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H" 83U InChIKey InChI 1.03 NGDPCAMPVQYGCW-UHFFFAOYSA-N 83U SMILES_CANONICAL CACTVS 3.385 "O=[S]1c2ccccc2c3ccccc13" 83U SMILES CACTVS 3.385 "O=[S]1c2ccccc2c3ccccc13" 83U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)-c3ccccc3S2=O" 83U SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)-c3ccccc3S2=O" # 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 83U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "dibenzothiophene 5-oxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 83U "Create component" 2017-04-06 PDBJ 83U "Initial release" 2017-08-09 RCSB #