data_PMF # _chem_comp.id PMF _chem_comp.name "PHENYLMETHYLSULFONYL FLUORIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 F O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PMSF _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-29 _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 174.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMF _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 ? _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 PMF C9 C9 C 0 1 Y N N ? ? ? 2.842 1.205 0.164 C9 PMF 1 PMF C10 C10 C 0 1 Y N N ? ? ? 1.562 1.192 -0.358 C10 PMF 2 PMF C5 C5 C 0 1 Y N N ? ? ? 3.492 0.015 0.432 C5 PMF 3 PMF C7 C7 C 0 1 Y N N ? ? ? 2.860 -1.189 0.181 C7 PMF 4 PMF C6 C6 C 0 1 Y N N ? ? ? 1.579 -1.203 -0.337 C6 PMF 5 PMF C8 C8 C 0 1 Y N N ? ? ? 0.929 -0.012 -0.604 C8 PMF 6 PMF C4 C4 C 0 1 N N N ? ? ? -0.468 -0.027 -1.169 C4 PMF 7 PMF O2 O2 O 0 1 N N N ? ? ? -1.844 -1.329 0.734 O2 PMF 8 PMF O1 O1 O 0 1 N N N ? ? ? -1.531 1.122 1.012 O1 PMF 9 PMF S1 S1 S 0 1 N N N ? ? ? -1.670 -0.028 0.190 S1 PMF 10 PMF F1 F1 F 0 1 N Y N ? ? ? -3.071 0.235 -0.559 F1 PMF 11 PMF HC9 HC9 H 0 1 N N N ? ? ? 3.335 2.146 0.361 HC9 PMF 12 PMF H10C H10C H 0 0 N N N ? ? ? 1.054 2.121 -0.567 H10C PMF 13 PMF HC5 HC5 H 0 1 N N N ? ? ? 4.493 0.025 0.838 HC5 PMF 14 PMF HC7 HC7 H 0 1 N N N ? ? ? 3.368 -2.119 0.390 HC7 PMF 15 PMF HC6 HC6 H 0 1 N N N ? ? ? 1.086 -2.143 -0.533 HC6 PMF 16 PMF HC41 HC41 H 0 0 N N N ? ? ? -0.605 -0.922 -1.776 HC41 PMF 17 PMF HC42 HC42 H 0 0 N N N ? ? ? -0.620 0.858 -1.787 HC42 PMF 18 # # 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 PMF C9 C10 DOUB Y N 1 PMF C9 C5 SING Y N 2 PMF C9 HC9 SING N N 3 PMF C10 C8 SING Y N 4 PMF C10 H10C SING N N 5 PMF C5 C7 DOUB Y N 6 PMF C5 HC5 SING N N 7 PMF C7 C6 SING Y N 8 PMF C7 HC7 SING N N 9 PMF C6 C8 DOUB Y N 10 PMF C6 HC6 SING N N 11 PMF C8 C4 SING N N 12 PMF C4 S1 SING N N 13 PMF C4 HC41 SING N N 14 PMF C4 HC42 SING N N 15 PMF O2 S1 DOUB N N 16 PMF O1 S1 DOUB N N 17 PMF S1 F1 SING N N 18 # # 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 PMF SMILES CACTVS 2.87 "FS(=O)(=O)Cc1ccccc1" PMF SMILES_CANONICAL CACTVS 2.87 "FS(=O)(=O)Cc1ccccc1" PMF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CS(=O)(=O)F" PMF SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CS(=O)(=O)F" PMF InChI InChI 1.03 "InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2" PMF InChIKey InChI 1.03 YBYRMVIVWMBXKQ-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id PMF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.5.0 _pdbx_chem_comp_identifier.identifier "phenylmethanesulfonyl fluoride" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PMF "Create component" 2001-03-29 RCSB PMF "Modify aromatic_flag" 2011-06-04 RCSB PMF "Modify descriptor" 2011-06-04 RCSB PMF "Initial release" 2019-01-16 RCSB PMF "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PMF _pdbx_chem_comp_synonyms.name PMSF _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##