data_PSY # _chem_comp.id PSY _chem_comp.name "phenyl ethenesulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 184.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PSY _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 3BM8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 PSY C1 C1 C 0 1 Y N N 47.648 16.138 23.083 3.443 -0.430 -0.360 C1 PSY 1 PSY C2 C2 C 0 1 Y N N 46.523 15.680 23.819 2.615 -1.451 0.069 C2 PSY 2 PSY C3 C3 C 0 1 Y N N 47.711 17.521 22.747 3.004 0.881 -0.326 C3 PSY 3 PSY C4 C4 C 0 1 Y N N 45.486 16.580 24.210 1.344 -1.163 0.527 C4 PSY 4 PSY C5 C5 C 0 1 Y N N 46.685 18.427 23.131 1.736 1.174 0.137 C5 PSY 5 PSY C6 C6 C 0 1 Y N N 45.575 17.957 23.860 0.899 0.150 0.558 C6 PSY 6 PSY O1 O1 O 0 1 N N N 44.598 18.876 24.231 -0.349 0.436 1.014 O1 PSY 7 PSY S S S 0 1 N N N 43.337 19.398 23.364 -1.418 0.444 -0.070 S PSY 8 PSY O2 O2 O 0 1 N N N 42.623 20.377 24.150 -2.599 0.951 0.535 O2 PSY 9 PSY O3 O3 O 0 1 N N N 43.778 20.033 22.148 -0.820 1.031 -1.218 O3 PSY 10 PSY C7 C7 C 0 1 N N N 42.374 18.378 23.035 -1.752 -1.235 -0.487 C7 PSY 11 PSY C8 C8 C 0 1 N N N 41.340 18.763 22.089 -2.932 -1.748 -0.243 C8 PSY 12 PSY H1 H1 H 0 1 N N N 48.433 15.458 22.787 4.437 -0.656 -0.718 H1 PSY 13 PSY H2 H2 H 0 1 N N N 46.451 14.636 24.087 2.962 -2.473 0.045 H2 PSY 14 PSY H3 H3 H 0 1 N N N 48.558 17.890 22.187 3.653 1.676 -0.661 H3 PSY 15 PSY H4 H4 H 0 1 N N N 44.637 16.217 24.770 0.697 -1.961 0.862 H4 PSY 16 PSY H5 H5 H 0 1 N N N 46.756 19.471 22.865 1.393 2.197 0.164 H5 PSY 17 PSY H7 H7 H 0 1 N N N 42.418 17.388 23.465 -0.983 -1.841 -0.943 H7 PSY 18 PSY H8 H8 H 0 1 N N N 40.704 17.902 21.947 -3.700 -1.141 0.214 H8 PSY 19 PSY H8A H8A H 0 1 N N N 41.228 19.728 21.617 -3.137 -2.777 -0.498 H8A PSY 20 # 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 PSY C3 C1 DOUB Y N 1 PSY C1 C2 SING Y N 2 PSY C1 H1 SING N N 3 PSY C2 C4 DOUB Y N 4 PSY C2 H2 SING N N 5 PSY C3 C5 SING Y N 6 PSY C3 H3 SING N N 7 PSY C6 C4 SING Y N 8 PSY C4 H4 SING N N 9 PSY C5 C6 DOUB Y N 10 PSY C5 H5 SING N N 11 PSY C6 O1 SING N N 12 PSY S O1 SING N N 13 PSY O3 S DOUB N N 14 PSY C7 S SING N N 15 PSY S O2 DOUB N N 16 PSY C8 C7 DOUB N N 17 PSY C7 H7 SING N N 18 PSY C8 H8 SING N N 19 PSY C8 H8A SING N N 20 # 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 PSY SMILES ACDLabs 10.04 "O=S(=O)(Oc1ccccc1)\C=C" PSY SMILES_CANONICAL CACTVS 3.341 "C=C[S](=O)(=O)Oc1ccccc1" PSY SMILES CACTVS 3.341 "C=C[S](=O)(=O)Oc1ccccc1" PSY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CS(=O)(=O)Oc1ccccc1" PSY SMILES "OpenEye OEToolkits" 1.5.0 "C=CS(=O)(=O)Oc1ccccc1" PSY InChI InChI 1.03 "InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2" PSY InChIKey InChI 1.03 CILDJVVXNMDAGY-UHFFFAOYSA-N # 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 PSY "SYSTEMATIC NAME" ACDLabs 10.04 "phenyl ethenesulfonate" PSY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenyl ethenesulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PSY "Create component" 2007-12-14 RCSB PSY "Modify aromatic_flag" 2011-06-04 RCSB PSY "Modify descriptor" 2011-06-04 RCSB #