data_A1EE7 # _chem_comp.id A1EE7 _chem_comp.name N-ethyl-4-fluoranyl-benzenesulfonamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 F N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MFCD01211991 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-11-07 _chem_comp.pdbx_modified_date 2025-08-22 _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 203.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1EE7 _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 9KE7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBC _chem_comp.pdbx_pcm ? # 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 A1EE7 N1 N1 N 0 1 N N N N N N 40.707 -16.989 25.944 -2.226 -0.252 -0.576 N1 A1EE7 1 A1EE7 C4 C1 C 0 1 Y N N N N N 38.437 -16.148 23.301 1.138 0.802 -0.985 C4 A1EE7 2 A1EE7 C5 C2 C 0 1 Y N N N N N 38.349 -15.607 22.032 2.462 0.413 -1.063 C5 A1EE7 3 A1EE7 C6 C3 C 0 1 Y N N N N N 39.221 -16.054 21.076 3.012 -0.374 -0.066 C6 A1EE7 4 A1EE7 C7 C4 C 0 1 Y N N N N N 40.178 -17.005 21.315 2.234 -0.772 1.009 C7 A1EE7 5 A1EE7 C8 C5 C 0 1 Y N N N N N 40.269 -17.540 22.589 0.911 -0.382 1.084 C8 A1EE7 6 A1EE7 C1 C6 C 0 1 N N N N N N 41.208 -14.772 24.973 -3.447 -2.368 -0.685 C1 A1EE7 7 A1EE7 C2 C7 C 0 1 N N N N N N 40.645 -15.535 26.147 -2.289 -1.610 -0.032 C2 A1EE7 8 A1EE7 C3 C8 C 0 1 Y N N N N N 39.388 -17.118 23.570 0.363 0.404 0.088 C3 A1EE7 9 A1EE7 F1 F1 F 0 1 N N N N N N 39.131 -15.521 19.828 4.306 -0.755 -0.141 F1 A1EE7 10 A1EE7 O1 O1 O 0 1 N N N N N N 38.302 -17.449 25.893 -1.438 2.087 -0.592 O1 A1EE7 11 A1EE7 O2 O2 O 0 1 N N N N N N 39.916 -19.145 25.100 -1.677 0.846 1.565 O2 A1EE7 12 A1EE7 S1 S1 S 0 1 N N N N N N 39.510 -17.777 25.197 -1.323 0.906 0.190 S1 A1EE7 13 A1EE7 H1 H1 H 0 1 N N N N N N 40.794 -17.399 26.852 -2.710 -0.031 -1.387 H1 A1EE7 14 A1EE7 H2 H2 H 0 1 N N N N N N 37.767 -15.815 24.080 0.710 1.419 -1.761 H2 A1EE7 15 A1EE7 H3 H3 H 0 1 N N N N N N 37.612 -14.852 21.801 3.068 0.724 -1.902 H3 A1EE7 16 A1EE7 H4 H4 H 0 1 N N N N N N 40.845 -17.329 20.530 2.662 -1.387 1.787 H4 A1EE7 17 A1EE7 H5 H5 H 0 1 N N N N N N 41.022 -18.281 22.816 0.304 -0.693 1.922 H5 A1EE7 18 A1EE7 H6 H6 H 0 1 N N N N N N 41.140 -13.692 25.170 -3.288 -2.415 -1.763 H6 A1EE7 19 A1EE7 H7 H7 H 0 1 N N N N N N 42.261 -15.052 24.825 -3.493 -3.379 -0.281 H7 A1EE7 20 A1EE7 H8 H8 H 0 1 N N N N N N 40.633 -15.016 24.068 -4.383 -1.850 -0.478 H8 A1EE7 21 A1EE7 H9 H9 H 0 1 N N N N N N 41.223 -15.278 27.047 -1.353 -2.129 -0.239 H9 A1EE7 22 A1EE7 H10 H10 H 0 1 N N N N N N 39.595 -15.242 26.290 -2.448 -1.564 1.045 H10 A1EE7 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 A1EE7 F1 C6 SING N N 1 A1EE7 C6 C7 DOUB Y N 2 A1EE7 C6 C5 SING Y N 3 A1EE7 C7 C8 SING Y N 4 A1EE7 C5 C4 DOUB Y N 5 A1EE7 C8 C3 DOUB Y N 6 A1EE7 C4 C3 SING Y N 7 A1EE7 C3 S1 SING N N 8 A1EE7 C1 C2 SING N N 9 A1EE7 O2 S1 DOUB N N 10 A1EE7 S1 O1 DOUB N N 11 A1EE7 S1 N1 SING N N 12 A1EE7 N1 C2 SING N N 13 A1EE7 N1 H1 SING N N 14 A1EE7 C4 H2 SING N N 15 A1EE7 C5 H3 SING N N 16 A1EE7 C7 H4 SING N N 17 A1EE7 C8 H5 SING N N 18 A1EE7 C1 H6 SING N N 19 A1EE7 C1 H7 SING N N 20 A1EE7 C1 H8 SING N N 21 A1EE7 C2 H9 SING N N 22 A1EE7 C2 H10 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 A1EE7 InChI InChI 1.06 "InChI=1S/C8H10FNO2S/c1-2-10-13(11,12)8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3" A1EE7 InChIKey InChI 1.06 OUDXCBMXYOHWOB-UHFFFAOYSA-N A1EE7 SMILES_CANONICAL CACTVS 3.385 "CCN[S](=O)(=O)c1ccc(F)cc1" A1EE7 SMILES CACTVS 3.385 "CCN[S](=O)(=O)c1ccc(F)cc1" A1EE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccc(cc1)F" A1EE7 SMILES "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccc(cc1)F" # _pdbx_chem_comp_identifier.comp_id A1EE7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-ethyl-4-fluoranyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1EE7 "Create component" 2024-11-07 PDBC A1EE7 "Initial release" 2025-08-27 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A1EE7 _pdbx_chem_comp_synonyms.name MFCD01211991 _pdbx_chem_comp_synonyms.provenance PUBCHEM _pdbx_chem_comp_synonyms.type ? #