data_BY1 # _chem_comp.id BY1 _chem_comp.name "3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BAY 11-7082" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 207.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BY1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4ONN _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 BY1 C12 C12 C 0 1 N N N 39.394 20.552 23.923 -1.946 0.052 0.485 C12 BY1 1 BY1 C13 C13 C 0 1 N N N 38.178 21.161 23.826 -2.876 0.539 -0.332 C13 BY1 2 BY1 C14 C14 C 0 1 N N N 38.141 22.544 23.325 -3.818 1.504 0.151 C14 BY1 3 BY1 N04 N04 N 0 1 N N N 38.133 23.599 22.948 -4.565 2.270 0.533 N04 BY1 4 BY1 H1 H1 H 0 1 N N N 40.421 20.528 24.258 -1.901 0.383 1.512 H1 BY1 5 BY1 H4 H4 H 0 1 N N N 37.272 20.645 24.108 -2.921 0.208 -1.359 H4 BY1 6 BY1 S1 S1 S 0 1 N Y N ? ? ? -0.792 -1.141 -0.107 S1 BY1 7 BY1 O2 O2 O 0 1 N Y N ? ? ? -0.782 -2.196 0.845 O2 BY1 8 BY1 O1 O1 O 0 1 N Y N ? ? ? -1.087 -1.337 -1.482 O1 BY1 9 BY1 C1 C1 C 0 1 Y Y N ? ? ? 0.805 -0.398 -0.042 C1 BY1 10 BY1 C2 C2 C 0 1 Y Y N ? ? ? 1.578 -0.518 1.098 C2 BY1 11 BY1 C3 C3 C 0 1 Y Y N ? ? ? 2.830 0.065 1.148 C3 BY1 12 BY1 C4 C4 C 0 1 Y Y N ? ? ? 3.310 0.767 0.058 C4 BY1 13 BY1 C5 C5 C 0 1 Y Y N ? ? ? 2.538 0.887 -1.082 C5 BY1 14 BY1 C6 C6 C 0 1 Y Y N ? ? ? 1.287 0.300 -1.134 C6 BY1 15 BY1 C7 C7 C 0 1 N Y N ? ? ? 4.675 1.404 0.114 C7 BY1 16 BY1 H2 H2 H 0 1 N N N ? ? ? 1.203 -1.066 1.949 H2 BY1 17 BY1 H3 H3 H 0 1 N N N ? ? ? 3.434 -0.028 2.039 H3 BY1 18 BY1 H5 H5 H 0 1 N N N ? ? ? 2.912 1.436 -1.933 H5 BY1 19 BY1 H6 H6 H 0 1 N N N ? ? ? 0.684 0.393 -2.025 H6 BY1 20 BY1 H7 H7 H 0 1 N N N ? ? ? 5.421 0.695 -0.245 H7 BY1 21 BY1 H8 H8 H 0 1 N N N ? ? ? 4.687 2.293 -0.516 H8 BY1 22 BY1 H9 H9 H 0 1 N N N ? ? ? 4.904 1.683 1.142 H9 BY1 23 # # 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 BY1 N04 C14 TRIP N N 1 BY1 C14 C13 SING N N 2 BY1 C13 C12 DOUB N E 3 BY1 C12 H1 SING N N 4 BY1 C13 H4 SING N N 5 BY1 C12 S1 SING N N 6 BY1 S1 O2 DOUB N N 7 BY1 S1 O1 DOUB N N 8 BY1 S1 C1 SING N N 9 BY1 C1 C2 SING Y N 10 BY1 C2 C3 DOUB Y N 11 BY1 C3 C4 SING Y N 12 BY1 C4 C5 DOUB Y N 13 BY1 C5 C6 SING Y N 14 BY1 C6 C1 DOUB Y N 15 BY1 C4 C7 SING N N 16 BY1 C2 H2 SING N N 17 BY1 C3 H3 SING N N 18 BY1 C5 H5 SING N N 19 BY1 C6 H6 SING N N 20 BY1 C7 H7 SING N N 21 BY1 C7 H8 SING N N 22 BY1 C7 H9 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 BY1 SMILES ACDLabs 12.01 "O=S(=O)(\C=C\C#N)c1ccc(cc1)C" BY1 InChI InChI 1.03 "InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3" BY1 InChIKey InChI 1.03 DOEWDSDBFRHVAP-UHFFFAOYSA-N BY1 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)/C=C/C#N" BY1 SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)C=CC#N" BY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)/C=C/C#N" BY1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)C=CC#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 BY1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile" BY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BY1 "Create component" 2014-02-07 RCSB BY1 "Initial release" 2015-05-06 RCSB BY1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BY1 _pdbx_chem_comp_synonyms.name "BAY 11-7082" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##