data_83R # _chem_comp.id 83R _chem_comp.name dibenzothiophene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-05 _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 184.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83R _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 5XDE _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 83R C6 C1 C 0 1 Y N N -1.537 16.642 59.946 -2.966 -1.485 0.002 C6 83R 1 83R C5 C2 C 0 1 Y N N -0.292 17.210 59.745 -1.605 -1.668 0.002 C5 83R 2 83R C4 C3 C 0 1 Y N N 2.017 17.012 56.839 1.274 0.721 0.000 C4 83R 3 83R S1 S1 S 0 1 Y N N 0.776 15.999 56.135 0.000 1.930 0.002 S1 83R 4 83R C2 C4 C 0 1 Y N N 0.380 16.974 58.547 -0.737 -0.559 0.002 C2 83R 5 83R C7 C5 C 0 1 Y N N -2.115 15.845 58.971 -3.498 -0.205 -0.004 C7 83R 6 83R C8 C6 C 0 1 Y N N -1.469 15.602 57.775 -2.665 0.889 -0.005 C8 83R 7 83R C9 C7 C 0 1 Y N N 3.223 17.371 56.242 2.665 0.889 -0.001 C9 83R 8 83R C10 C8 C 0 1 Y N N 4.082 18.186 56.952 3.498 -0.205 -0.002 C10 83R 9 83R C11 C9 C 0 1 Y N N 3.754 18.636 58.224 2.966 -1.485 -0.001 C11 83R 10 83R C12 C10 C 0 1 Y N N 2.557 18.284 58.820 1.604 -1.668 -0.001 C12 83R 11 83R C1 C11 C 0 1 Y N N -0.217 16.171 57.566 -1.274 0.721 0.001 C1 83R 12 83R C3 C12 C 0 1 Y N N 1.675 17.464 58.123 0.737 -0.559 0.001 C3 83R 13 83R H2 H1 H 0 1 N N N -2.064 16.821 60.872 -3.624 -2.342 0.003 H2 83R 14 83R H1 H2 H 0 1 N N N 0.155 17.830 60.508 -1.197 -2.668 0.003 H1 83R 15 83R H3 H3 H 0 1 N N N -3.086 15.407 59.149 -4.569 -0.067 -0.009 H3 83R 16 83R H4 H4 H 0 1 N N N -1.926 14.983 57.017 -3.085 1.884 -0.010 H4 83R 17 83R H5 H5 H 0 1 N N N 3.479 17.022 55.252 3.085 1.884 -0.002 H5 83R 18 83R H6 H6 H 0 1 N N N 5.024 18.478 56.511 4.569 -0.067 -0.003 H6 83R 19 83R H7 H7 H 0 1 N N N 4.446 19.272 58.757 3.624 -2.342 -0.003 H7 83R 20 83R H8 H8 H 0 1 N N N 2.311 18.639 59.810 1.197 -2.668 -0.000 H8 83R 21 # 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 83R S1 C4 SING Y N 1 83R S1 C1 SING Y N 2 83R C9 C4 DOUB Y N 3 83R C9 C10 SING Y N 4 83R C4 C3 SING Y N 5 83R C10 C11 DOUB Y N 6 83R C1 C8 DOUB Y N 7 83R C1 C2 SING Y N 8 83R C8 C7 SING Y N 9 83R C3 C2 SING Y N 10 83R C3 C12 DOUB Y N 11 83R C11 C12 SING Y N 12 83R C2 C5 DOUB Y N 13 83R C7 C6 DOUB Y N 14 83R C5 C6 SING Y N 15 83R C6 H2 SING N N 16 83R C5 H1 SING N N 17 83R C7 H3 SING N N 18 83R C8 H4 SING N N 19 83R C9 H5 SING N N 20 83R C10 H6 SING N N 21 83R C11 H7 SING N N 22 83R C12 H8 SING N N 23 # 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 83R InChI InChI 1.03 "InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" 83R InChIKey InChI 1.03 IYYZUPMFVPLQIF-UHFFFAOYSA-N 83R SMILES_CANONICAL CACTVS 3.385 s1c2ccccc2c3ccccc13 83R SMILES CACTVS 3.385 s1c2ccccc2c3ccccc13 83R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c3ccccc3s2" 83R SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c3ccccc3s2" # 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 83R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 dibenzothiophene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 83R "Create component" 2017-04-05 PDBJ 83R "Initial release" 2017-08-09 RCSB #