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 2025-04-10 _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 N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CE4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 C3 C1 C 0 1 Y N N N N N 30.128 14.110 14.685 2.852 -1.190 0.176 C3 PMF 1 PMF C2 C2 C 0 1 Y N N N N N 31.054 15.147 14.729 1.571 -1.201 -0.344 C2 PMF 2 PMF C4 C3 C 0 1 Y N N N N N 28.787 14.363 14.950 3.485 0.012 0.430 C4 PMF 3 PMF C5 C4 C 0 1 Y N N N N N 28.373 15.655 15.262 2.837 1.204 0.164 C5 PMF 4 PMF C6 C5 C 0 1 Y N N N N N 29.299 16.695 15.308 1.556 1.194 -0.355 C6 PMF 5 PMF C1 C6 C 0 1 Y N N N N N 30.642 16.439 15.041 0.923 -0.009 -0.609 C1 PMF 6 PMF C C7 C 0 1 N N N N N N 31.676 17.566 15.116 -0.474 -0.020 -1.175 C PMF 7 PMF O2 O1 O 0 1 N N N N N N 29.968 19.384 13.996 -1.771 -1.314 0.764 O2 PMF 8 PMF O1 O2 O 0 1 N N N N N N 32.336 19.998 14.122 -1.517 1.136 0.992 O1 PMF 9 PMF S S1 S 0 1 N N N N N N 31.375 18.876 13.873 -1.677 -0.021 0.183 S PMF 10 PMF F F1 F 0 1 N Y N N N N 31.725 18.235 12.388 -3.099 0.193 -0.540 F PMF 11 PMF H3 H1 H 0 1 N N N N N N 30.451 13.108 14.445 3.356 -2.121 0.387 H3 PMF 12 PMF H2 H2 H 0 1 N N N N N N 32.095 14.949 14.521 1.076 -2.140 -0.543 H2 PMF 13 PMF H4 H3 H 0 1 N N N N N N 28.067 13.558 14.914 4.485 0.021 0.836 H4 PMF 14 PMF H5 H4 H 0 1 N N N N N N 27.331 15.852 15.469 3.331 2.144 0.363 H5 PMF 15 PMF H6 H5 H 0 1 N N N N N N 28.976 17.697 15.550 1.049 2.125 -0.563 H6 PMF 16 PMF H8 H6 H 0 1 N N N N N N 32.676 17.140 14.945 -0.623 0.866 -1.792 H8 PMF 17 PMF H7 H7 H 0 1 N N N N N N 31.636 18.015 16.119 -0.612 -0.914 -1.783 H7 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 S O2 DOUB N N 1 PMF S O1 DOUB N N 2 PMF S C SING N N 3 PMF C3 C2 DOUB Y N 4 PMF C3 C4 SING Y N 5 PMF C2 C1 SING Y N 6 PMF C4 C5 DOUB Y N 7 PMF C1 C SING N N 8 PMF C1 C6 DOUB Y N 9 PMF C5 C6 SING Y N 10 PMF S F SING N N 11 PMF C3 H3 SING N N 12 PMF C2 H2 SING N N 13 PMF C4 H4 SING N N 14 PMF C5 H5 SING N N 15 PMF C6 H6 SING N N 16 PMF C H8 SING N N 17 PMF C H7 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 ACDLabs 14.52 "O=S(F)(=O)Cc1ccccc1" PMF InChI InChI 1.06 "InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2" PMF InChIKey InChI 1.06 YBYRMVIVWMBXKQ-UHFFFAOYSA-N PMF SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)Cc1ccccc1" PMF SMILES CACTVS 3.385 "F[S](=O)(=O)Cc1ccccc1" PMF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CS(=O)(=O)F" PMF SMILES "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CS(=O)(=O)F" # 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 PMF "SYSTEMATIC NAME" ACDLabs 14.52 "phenylmethanesulfonyl fluoride" PMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "phenylmethanesulfonyl fluoride" # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.position _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 1 PMF SER None "Covalent chemical modification" "Amino-acid side chain" "Any position" S OG ? ? 2 PMF PRO None "Covalent chemical modification" "Amino-acid backbone" N-terminal S N ? ? # 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 PMF "Modify PCM" 2024-09-27 PDBE PMF "Modify PCM" 2025-04-10 RCSB PMF "Other modification" 2025-04-10 RCSB PMF "Modify PCM" 2025-04-10 RCSB #