data_D8S # _chem_comp.id D8S _chem_comp.name "benzo[g][1]benzothiole-2-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-14 _chem_comp.pdbx_modified_date 2016-03-25 _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 228.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8S _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 5FZC _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 D8S C01 C01 C 0 1 Y N N 86.623 87.572 8.622 2.032 -2.099 0.000 C01 D8S 1 D8S C02 C02 C 0 1 Y N N 85.571 88.587 8.633 0.701 -2.306 0.000 C02 D8S 2 D8S C03 C03 C 0 1 Y N N 85.437 89.478 9.813 -0.223 -1.220 0.000 C03 D8S 3 D8S C04 C04 C 0 1 Y N N 84.476 90.479 9.932 -1.624 -1.271 -0.000 C04 D8S 4 D8S C05 C05 C 0 1 Y N N 84.526 91.208 11.142 -2.248 -0.085 0.000 C05 D8S 5 D8S C06 C06 C 0 1 N N N 83.601 92.357 11.547 -3.704 0.095 -0.000 C06 D8S 6 D8S O07 O07 O 0 1 N N N 82.404 92.448 11.011 -4.230 1.336 -0.000 O07 D8S 7 D8S O08 O08 O 0 1 N N N 83.998 93.241 12.429 -4.436 -0.876 -0.000 O08 D8S 8 D8S S09 S09 S 0 1 Y N N 85.852 90.538 12.075 -1.078 1.223 0.000 S09 D8S 9 D8S C10 C10 C 0 1 Y N N 86.329 89.333 10.923 0.265 0.086 0.000 C10 D8S 10 D8S C11 C11 C 0 1 Y N N 87.379 88.306 10.897 1.667 0.312 -0.000 C11 D8S 11 D8S C12 C12 C 0 1 Y N N 88.230 88.201 12.003 2.183 1.616 0.000 C12 D8S 12 D8S C13 C13 C 0 1 Y N N 89.224 87.252 12.009 3.534 1.806 0.000 C13 D8S 13 D8S C14 C14 C 0 1 Y N N 89.387 86.382 10.900 4.407 0.723 -0.000 C14 D8S 14 D8S C15 C15 C 0 1 Y N N 88.544 86.491 9.804 3.937 -0.557 -0.001 C15 D8S 15 D8S C16 C16 C 0 1 Y N N 87.538 87.449 9.795 2.554 -0.788 0.000 C16 D8S 16 D8S H01 H01 H 0 1 N N N 86.737 86.916 7.772 2.706 -2.944 0.005 H01 D8S 17 D8S H02 H02 H 0 1 N N N 84.900 88.687 7.793 0.325 -3.319 -0.000 H02 D8S 18 D8S H04 H04 H 0 1 N N N 83.749 90.682 9.160 -2.165 -2.206 -0.001 H04 D8S 19 D8S H07 H07 H 0 1 N N N 81.954 93.205 11.367 -5.195 1.404 -0.000 H07 D8S 20 D8S H12 H12 H 0 1 N N N 88.106 88.863 12.848 1.515 2.464 0.000 H12 D8S 21 D8S H13 H13 H 0 1 N N N 89.883 87.168 12.860 3.930 2.811 -0.000 H13 D8S 22 D8S H14 H14 H 0 1 N N N 90.167 85.635 10.909 5.473 0.899 -0.000 H14 D8S 23 D8S H15 H15 H 0 1 N N N 88.670 85.831 8.958 4.626 -1.388 -0.002 H15 D8S 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 D8S C01 C02 DOUB Y N 1 D8S C01 C16 SING Y N 2 D8S C02 C03 SING Y N 3 D8S C03 C04 SING Y N 4 D8S C03 C10 DOUB Y N 5 D8S C04 C05 DOUB Y N 6 D8S C05 C06 SING N N 7 D8S C05 S09 SING Y N 8 D8S C06 O07 SING N N 9 D8S C06 O08 DOUB N N 10 D8S S09 C10 SING Y N 11 D8S C10 C11 SING Y N 12 D8S C11 C12 SING Y N 13 D8S C11 C16 DOUB Y N 14 D8S C12 C13 DOUB Y N 15 D8S C13 C14 SING Y N 16 D8S C14 C15 DOUB Y N 17 D8S C15 C16 SING Y N 18 D8S C01 H01 SING N N 19 D8S C02 H02 SING N N 20 D8S C04 H04 SING N N 21 D8S O07 H07 SING N N 22 D8S C12 H12 SING N N 23 D8S C13 H13 SING N N 24 D8S C14 H14 SING N N 25 D8S C15 H15 SING N N 26 # 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 D8S InChI InChI 1.03 "InChI=1S/C13H8O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-7H,(H,14,15)" D8S InChIKey InChI 1.03 KRSFUJUZIQCOHU-UHFFFAOYSA-N D8S SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sc2c(ccc3ccccc23)c1" D8S SMILES CACTVS 3.385 "OC(=O)c1sc2c(ccc3ccccc23)c1" D8S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc3c2sc(c3)C(=O)O" D8S SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc3c2sc(c3)C(=O)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 D8S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "benzo[g][1]benzothiole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8S "Create component" 2016-03-14 EBI D8S "Initial release" 2016-03-30 RCSB #