data_HVP # _chem_comp.id HVP _chem_comp.name "2-(fluorosulfonyl)benzene-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 F O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-26 _chem_comp.pdbx_modified_date 2019-07-19 _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 240.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVP _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 6E69 _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 HVP C1 C1 C 0 1 Y N N -25.302 0.620 8.938 -0.711 0.788 -0.049 C1 HVP 1 HVP C2 C2 C 0 1 Y N N -25.714 -0.713 8.792 0.670 0.794 0.001 C2 HVP 2 HVP C4 C3 C 0 1 Y N N -27.894 0.029 8.044 0.656 3.187 0.088 C4 HVP 3 HVP C5 C4 C 0 1 Y N N -27.494 1.354 8.181 -0.725 3.181 0.033 C5 HVP 4 HVP O4 O1 O 0 1 N N N -25.675 -3.006 9.610 1.099 -1.479 1.090 O4 HVP 5 HVP S2 S1 S 0 1 N N N -24.792 -1.983 9.107 1.560 -0.727 -0.024 S2 HVP 6 HVP O3 O2 O 0 1 N N N -24.276 -2.450 7.850 1.503 -1.204 -1.361 O3 HVP 7 HVP C3 C5 C 0 1 Y N N -27.005 -0.998 8.344 1.354 1.993 0.069 C3 HVP 8 HVP C6 C6 C 0 1 Y N N -26.203 1.641 8.621 -1.409 1.981 -0.036 C6 HVP 9 HVP S1 S2 S 0 1 N N N -23.843 1.097 9.430 -1.583 -0.741 -0.137 S1 HVP 10 HVP O1 O3 O 0 1 N N N -23.257 0.261 10.447 -2.901 -0.428 -0.564 O1 HVP 11 HVP O2 O4 O 0 1 N N N -22.975 1.143 8.284 -0.736 -1.647 -0.831 O2 HVP 12 HVP F1 F1 F 0 1 N N N -23.989 2.525 10.024 -1.713 -1.302 1.367 F1 HVP 13 HVP H1 H1 H 0 1 N N N -28.893 -0.202 7.705 1.190 4.124 0.142 H1 HVP 14 HVP H2 H2 H 0 1 N N N -28.179 2.155 7.948 -1.270 4.113 0.048 H2 HVP 15 HVP H5 H5 H 0 1 N N N -27.317 -2.026 8.229 2.433 1.998 0.108 H5 HVP 16 HVP H6 H6 H 0 1 N N N -25.893 2.671 8.719 -2.488 1.976 -0.078 H6 HVP 17 HVP O5 O5 O 0 1 N Y N -23.719 -2.545 10.113 3.020 -0.399 0.254 O5 HVP 18 HVP H3 H3 H 0 1 N N N -24.088 -3.276 10.595 3.602 -1.172 0.263 H3 HVP 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 HVP O3 S2 DOUB N N 1 HVP C4 C5 DOUB Y N 2 HVP C4 C3 SING Y N 3 HVP C5 C6 SING Y N 4 HVP O2 S1 DOUB N N 5 HVP C3 C2 DOUB Y N 6 HVP C6 C1 DOUB Y N 7 HVP C2 C1 SING Y N 8 HVP C2 S2 SING N N 9 HVP C1 S1 SING N N 10 HVP S2 O4 DOUB N N 11 HVP S1 F1 SING N N 12 HVP S1 O1 DOUB N N 13 HVP C4 H1 SING N N 14 HVP C5 H2 SING N N 15 HVP C3 H5 SING N N 16 HVP C6 H6 SING N N 17 HVP S2 O5 SING N N 18 HVP O5 H3 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 HVP SMILES ACDLabs 12.01 "c1(S(F)(=O)=O)c(S(=O)(O)=O)cccc1" HVP InChI InChI 1.03 "InChI=1S/C6H5FO5S2/c7-13(8,9)5-3-1-2-4-6(5)14(10,11)12/h1-4H,(H,10,11,12)" HVP InChIKey InChI 1.03 AFQCDYWSMCQAJJ-UHFFFAOYSA-N HVP SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1ccccc1[S](F)(=O)=O" HVP SMILES CACTVS 3.385 "O[S](=O)(=O)c1ccccc1[S](F)(=O)=O" HVP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)S(=O)(=O)O)S(=O)(=O)F" HVP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)S(=O)(=O)O)S(=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 HVP "SYSTEMATIC NAME" ACDLabs 12.01 "2-(fluorosulfonyl)benzene-1-sulfonic acid" HVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluorosulfonylbenzenesulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVP "Create component" 2018-07-26 RCSB HVP "Initial release" 2019-07-24 RCSB ##