data_B3Z # _chem_comp.id B3Z _chem_comp.name "N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 F N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 274.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B3Z _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 4B82 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B3Z O1 O1 O 0 1 N N N 28.561 19.193 12.746 2.194 -2.527 0.346 O1 B3Z 1 B3Z S1 S1 S 0 1 N N N 29.568 20.122 13.036 1.462 -1.491 -0.295 S1 B3Z 2 B3Z O2 O2 O 0 1 N N N 30.801 19.651 13.586 1.201 -1.475 -1.692 O2 B3Z 3 B3Z N4 N4 N 0 1 N N N 29.066 21.297 14.136 -0.012 -1.426 0.457 N4 B3Z 4 B3Z C22 C22 C 0 1 N N N 28.148 20.972 15.262 -1.001 -0.426 0.045 C22 B3Z 5 B3Z C21 C21 C 0 1 N N N 26.625 20.981 14.993 -2.372 -0.803 0.608 C21 B3Z 6 B3Z N17 N17 N 0 1 N N N 26.178 19.561 14.660 -3.364 0.198 0.195 N17 B3Z 7 B3Z C16 C16 C 0 1 N N N 24.905 19.699 13.851 -3.564 0.171 -1.260 C16 B3Z 8 B3Z C20 C20 C 0 1 N N N 25.012 20.683 12.692 -4.275 1.452 -1.701 C20 B3Z 9 B3Z C5 C5 C 0 1 Y N N 29.961 21.135 11.695 2.303 0.013 0.072 C5 B3Z 10 B3Z C6 C6 C 0 1 Y N N 29.872 20.779 10.326 3.460 -0.008 0.827 C6 B3Z 11 B3Z C7 C7 C 0 1 Y N N 30.176 21.664 9.298 4.120 1.172 1.115 C7 B3Z 12 B3Z C8 C8 C 0 1 Y N N 30.578 22.963 9.546 3.623 2.375 0.648 C8 B3Z 13 B3Z C9 C9 C 0 1 Y N N 30.678 23.375 10.866 2.466 2.398 -0.107 C9 B3Z 14 B3Z C10 C10 C 0 1 Y N N 30.368 22.470 11.895 1.807 1.216 -0.401 C10 B3Z 15 B3Z C11 C11 C 0 1 N N N 25.863 18.803 15.934 -4.635 0.005 0.905 C11 B3Z 16 B3Z F09 F09 F 0 1 N N N 30.501 22.899 13.101 0.679 1.237 -1.144 F09 B3Z 17 B3Z C12 C12 C 0 1 N N N 27.024 18.056 16.595 -4.499 0.515 2.341 C12 B3Z 18 B3Z H4 H4 H 0 1 N N N 29.897 21.669 14.549 -0.220 -2.048 1.171 H4 B3Z 19 B3Z H221 H221 H 0 0 N N N 28.410 19.964 15.615 -0.708 0.553 0.424 H221 B3Z 20 B3Z H222 H222 H 0 0 N N N 28.342 21.703 16.061 -1.052 -0.394 -1.044 H222 B3Z 21 B3Z H211 H211 H 0 0 N N N 26.093 21.336 15.888 -2.664 -1.783 0.228 H211 B3Z 22 B3Z H212 H212 H 0 0 N N N 26.403 21.647 14.146 -2.321 -0.836 1.697 H212 B3Z 23 B3Z H161 H161 H 0 0 N N N 24.645 18.711 13.443 -2.598 0.101 -1.759 H161 B3Z 24 B3Z H162 H162 H 0 0 N N N 24.104 20.041 14.522 -4.174 -0.692 -1.527 H162 B3Z 25 B3Z H111 H111 H 0 0 N N N 25.473 19.527 16.665 -5.424 0.559 0.396 H111 B3Z 26 B3Z H112 H112 H 0 0 N N N 25.083 18.064 15.698 -4.886 -1.055 0.918 H112 B3Z 27 B3Z H201 H201 H 0 0 N N N 24.052 20.726 12.157 -4.437 1.426 -2.779 H201 B3Z 28 B3Z H202 H202 H 0 0 N N N 25.260 21.682 13.081 -5.235 1.530 -1.191 H202 B3Z 29 B3Z H203 H203 H 0 0 N N N 25.802 20.352 12.002 -3.658 2.315 -1.448 H203 B3Z 30 B3Z H6 H6 H 0 1 N N N 29.555 19.779 10.071 3.849 -0.947 1.193 H6 B3Z 31 B3Z H7 H7 H 0 1 N N N 30.096 21.327 8.275 5.024 1.154 1.705 H7 B3Z 32 B3Z H8 H8 H 0 1 N N N 30.808 23.638 8.735 4.139 3.296 0.873 H8 B3Z 33 B3Z H9 H9 H 0 1 N N N 30.991 24.382 11.101 2.078 3.338 -0.472 H9 B3Z 34 B3Z H121 H121 H 0 0 N N N 26.666 17.551 17.504 -3.780 -0.103 2.880 H121 B3Z 35 B3Z H122 H122 H 0 0 N N N 27.425 17.309 15.895 -4.153 1.548 2.329 H122 B3Z 36 B3Z H123 H123 H 0 0 N N N 27.816 18.771 16.861 -5.468 0.462 2.839 H123 B3Z 37 # 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 B3Z O1 S1 DOUB N N 1 B3Z S1 O2 DOUB N N 2 B3Z S1 N4 SING N N 3 B3Z S1 C5 SING N N 4 B3Z N4 C22 SING N N 5 B3Z C22 C21 SING N N 6 B3Z C21 N17 SING N N 7 B3Z N17 C16 SING N N 8 B3Z N17 C11 SING N N 9 B3Z C16 C20 SING N N 10 B3Z C5 C6 SING Y N 11 B3Z C5 C10 DOUB Y N 12 B3Z C6 C7 DOUB Y N 13 B3Z C7 C8 SING Y N 14 B3Z C8 C9 DOUB Y N 15 B3Z C9 C10 SING Y N 16 B3Z C10 F09 SING N N 17 B3Z C11 C12 SING N N 18 B3Z N4 H4 SING N N 19 B3Z C22 H221 SING N N 20 B3Z C22 H222 SING N N 21 B3Z C21 H211 SING N N 22 B3Z C21 H212 SING N N 23 B3Z C16 H161 SING N N 24 B3Z C16 H162 SING N N 25 B3Z C11 H111 SING N N 26 B3Z C11 H112 SING N N 27 B3Z C20 H201 SING N N 28 B3Z C20 H202 SING N N 29 B3Z C20 H203 SING N N 30 B3Z C6 H6 SING N N 31 B3Z C7 H7 SING N N 32 B3Z C8 H8 SING N N 33 B3Z C9 H9 SING N N 34 B3Z C12 H121 SING N N 35 B3Z C12 H122 SING N N 36 B3Z C12 H123 SING N N 37 # 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 B3Z SMILES ACDLabs 12.01 "Fc1ccccc1S(=O)(=O)NCCN(CC)CC" B3Z InChI InChI 1.03 "InChI=1S/C12H19FN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10H2,1-2H3" B3Z InChIKey InChI 1.03 DWACGKNOPVYPHQ-UHFFFAOYSA-N B3Z SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1ccccc1F" B3Z SMILES CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1ccccc1F" B3Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1ccccc1F" B3Z SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1ccccc1F" # 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 B3Z "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(diethylamino)ethyl]-2-fluorobenzenesulfonamide" B3Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-(diethylamino)ethyl]-2-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 B3Z "Create component" 2012-08-24 EBI B3Z "Initial release" 2013-09-04 RCSB B3Z "Modify descriptor" 2014-09-05 RCSB #