data_PVS # _chem_comp.id PVS _chem_comp.name "(ethenylsulfonyl)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Phenyl Vinyl Sulphone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 168.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVS _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 3BLU _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 PVS S S S 0 1 N N N 18.048 35.194 73.285 1.177 0.310 -0.328 S PVS 1 PVS O1 O1 O 0 1 N N N 17.240 36.344 73.029 1.382 1.709 -0.472 O1 PVS 2 PVS O2 O2 O 0 1 N N N 17.925 34.304 72.161 1.586 -0.640 -1.304 O2 PVS 3 PVS C7 C7 C 0 1 N N N 17.553 34.534 74.434 1.963 -0.155 1.179 C7 PVS 4 PVS C1 C1 C 0 1 Y N N 19.679 35.747 73.434 -0.555 0.080 -0.105 C1 PVS 5 PVS C2 C2 C 0 1 Y N N 20.317 36.448 72.361 -1.137 -1.136 -0.411 C2 PVS 6 PVS C3 C3 C 0 1 Y N N 21.664 36.930 72.459 -2.496 -1.316 -0.236 C3 PVS 7 PVS C4 C4 C 0 1 Y N N 22.417 36.717 73.650 -3.274 -0.280 0.245 C4 PVS 8 PVS C5 C5 C 0 1 Y N N 21.802 36.017 74.735 -2.693 0.937 0.551 C5 PVS 9 PVS C6 C6 C 0 1 Y N N 20.449 35.538 74.620 -1.333 1.115 0.380 C6 PVS 10 PVS H2 H2 H 0 1 N N N 19.766 36.619 71.448 -0.529 -1.946 -0.786 H2 PVS 11 PVS H3 H3 H 0 1 N N N 22.109 37.456 71.628 -2.950 -2.266 -0.475 H3 PVS 12 PVS H4 H4 H 0 1 N N N 23.432 37.077 73.732 -4.336 -0.420 0.380 H4 PVS 13 PVS H5 H5 H 0 1 N N N 22.356 35.847 75.646 -3.301 1.746 0.926 H5 PVS 14 PVS H6 H6 H 0 1 N N N 20.005 35.008 75.450 -0.878 2.064 0.623 H6 PVS 15 PVS H7 H7 H 0 1 N N N 18.118 33.853 75.054 1.782 0.412 2.079 H7 PVS 16 PVS C8 C8 C 0 1 N N N 16.084 34.937 74.665 2.766 -1.190 1.206 C8 PVS 17 PVS H8 H8 H 0 1 N N N 15.685 35.631 73.941 3.248 -1.475 2.130 H8 PVS 18 PVS H8A H8A H 0 1 N N N 15.499 34.555 75.488 2.947 -1.757 0.305 H8A PVS 19 # # 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 PVS S C1 SING N N 1 PVS S C7 SING N N 2 PVS O1 S DOUB N N 3 PVS O2 S DOUB N N 4 PVS C1 C6 SING Y N 5 PVS C2 C1 DOUB Y N 6 PVS C2 C3 SING Y N 7 PVS C2 H2 SING N N 8 PVS C3 C4 DOUB Y N 9 PVS C3 H3 SING N N 10 PVS C4 C5 SING Y N 11 PVS C4 H4 SING N N 12 PVS C5 H5 SING N N 13 PVS C6 C5 DOUB Y N 14 PVS C6 H6 SING N N 15 PVS C7 H7 SING N N 16 PVS C7 C8 DOUB N N 17 PVS C8 H8 SING N N 18 PVS C8 H8A SING N N 19 # # 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 PVS SMILES ACDLabs 10.04 "ethenyl phenyl sulfone" PVS SMILES_CANONICAL CACTVS 3.341 "C=C[S](=O)(=O)c1ccccc1" PVS SMILES CACTVS 3.341 "C=C[S](=O)(=O)c1ccccc1" PVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CS(=O)(=O)c1ccccc1" PVS SMILES "OpenEye OEToolkits" 1.5.0 "C=CS(=O)(=O)c1ccccc1" PVS InChI InChI 1.03 "InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2" PVS InChIKey InChI 1.03 UJTPZISIAWDGFF-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 PVS "SYSTEMATIC NAME" ACDLabs 10.04 "(ethenylsulfonyl)benzene" PVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethenylsulfonylbenzene # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PVS "Create component" 2008-07-15 RCSB PVS "Modify aromatic_flag" 2011-06-04 RCSB PVS "Modify descriptor" 2011-06-04 RCSB PVS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PVS _pdbx_chem_comp_synonyms.name "Phenyl Vinyl Sulphone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##