data_A8K # _chem_comp.id A8K _chem_comp.name "4-(4-hydroxyphenyl)sulfanylphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _chem_comp.pdbx_modified_date 2017-10-27 _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 218.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A8K _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 5OS5 _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 A8K C11 C1 C 0 1 Y N N -13.448 14.157 -16.265 2.216 -1.452 -0.108 C11 A8K 1 A8K C10 C2 C 0 1 Y N N -12.985 15.151 -17.108 1.161 -0.562 -0.113 C10 A8K 2 A8K C9 C3 C 0 1 Y N N -12.624 18.078 -20.087 -1.846 0.398 1.205 C9 A8K 3 A8K C8 C4 C 0 1 Y N N -13.578 18.285 -21.065 -2.955 -0.424 1.217 C8 A8K 4 A8K C7 C5 C 0 1 Y N N -14.176 17.206 -21.700 -3.579 -0.765 0.025 C7 A8K 5 A8K C4 C6 C 0 1 Y N N -12.267 16.792 -19.710 -1.354 0.884 0.000 C4 A8K 6 A8K C5 C7 C 0 1 Y N N -12.862 15.714 -20.351 -1.976 0.537 -1.193 C5 A8K 7 A8K C6 C8 C 0 1 Y N N -13.808 15.918 -21.337 -3.088 -0.280 -1.179 C6 A8K 8 A8K C3 C9 C 0 1 Y N N -11.633 15.255 -17.392 1.403 0.802 -0.009 C3 A8K 9 A8K C2 C10 C 0 1 Y N N -10.747 14.362 -16.809 2.707 1.269 0.100 C2 A8K 10 A8K C1 C11 C 0 1 Y N N -11.211 13.362 -15.975 3.761 0.377 0.104 C1 A8K 11 A8K O1 O1 O 0 1 N N N -15.131 17.427 -22.681 -4.671 -1.575 0.037 O1 A8K 12 A8K S S1 S 0 1 N N N -11.029 16.554 -18.455 0.057 1.939 -0.015 S A8K 13 A8K C C12 C 0 1 Y N N -12.565 13.253 -15.695 3.518 -0.985 -0.000 C A8K 14 A8K O O2 O 0 1 N N N -13.027 12.255 -14.858 4.556 -1.863 0.010 O A8K 15 A8K H1 H1 H 0 1 N N N -14.504 14.085 -16.050 2.028 -2.513 -0.184 H1 A8K 16 A8K H2 H2 H 0 1 N N N -13.681 15.850 -17.547 0.147 -0.926 -0.197 H2 A8K 17 A8K H3 H3 H 0 1 N N N -12.152 18.925 -19.612 -1.363 0.667 2.133 H3 A8K 18 A8K H4 H4 H 0 1 N N N -13.860 19.292 -21.336 -3.338 -0.802 2.153 H4 A8K 19 A8K H5 H5 H 0 1 N N N -12.583 14.707 -20.077 -1.594 0.915 -2.130 H5 A8K 20 A8K H6 H6 H 0 1 N N N -14.264 15.071 -21.828 -3.574 -0.547 -2.106 H6 A8K 21 A8K H7 H7 H 0 1 N N N -9.689 14.448 -17.007 2.896 2.329 0.180 H7 A8K 22 A8K H8 H8 H 0 1 N N N -10.515 12.661 -15.539 4.774 0.740 0.188 H8 A8K 23 A8K H9 H9 H 0 1 N N N -15.255 18.362 -22.798 -4.463 -2.517 -0.031 H9 A8K 24 A8K H10 H10 H 0 1 N N N -12.295 11.729 -14.558 4.911 -2.063 -0.867 H10 A8K 25 # 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 A8K O1 C7 SING N N 1 A8K C7 C6 DOUB Y N 2 A8K C7 C8 SING Y N 3 A8K C6 C5 SING Y N 4 A8K C8 C9 DOUB Y N 5 A8K C5 C4 DOUB Y N 6 A8K C9 C4 SING Y N 7 A8K C4 S SING N N 8 A8K S C3 SING N N 9 A8K C3 C10 DOUB Y N 10 A8K C3 C2 SING Y N 11 A8K C10 C11 SING Y N 12 A8K C2 C1 DOUB Y N 13 A8K C11 C DOUB Y N 14 A8K C1 C SING Y N 15 A8K C O SING N N 16 A8K C11 H1 SING N N 17 A8K C10 H2 SING N N 18 A8K C9 H3 SING N N 19 A8K C8 H4 SING N N 20 A8K C5 H5 SING N N 21 A8K C6 H6 SING N N 22 A8K C2 H7 SING N N 23 A8K C1 H8 SING N N 24 A8K O1 H9 SING N N 25 A8K O H10 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 A8K InChI InChI 1.03 "InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" A8K InChIKey InChI 1.03 VWGKEVWFBOUAND-UHFFFAOYSA-N A8K SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Sc2ccc(O)cc2)cc1" A8K SMILES CACTVS 3.385 "Oc1ccc(Sc2ccc(O)cc2)cc1" A8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1O)Sc2ccc(cc2)O" A8K SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1O)Sc2ccc(cc2)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 A8K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-hydroxyphenyl)sulfanylphenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A8K "Create component" 2017-08-17 EBI A8K "Initial release" 2017-11-01 RCSB #