data_Z5K # _chem_comp.id Z5K _chem_comp.name "N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 F3 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 324.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z5K _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 4B84 _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 Z5K O01 O01 O 0 1 N N N -5.040 -7.352 -44.243 -0.684 2.505 1.553 O01 Z5K 1 Z5K S02 S02 S 0 1 N N N -5.272 -8.084 -43.022 0.036 1.990 0.441 S02 Z5K 2 Z5K N03 N03 N 0 1 N N N -6.573 -7.502 -42.101 1.245 1.046 1.063 N03 Z5K 3 Z5K C04 C04 C 0 1 N N N -7.276 -6.388 -42.738 2.158 0.336 0.163 C04 Z5K 4 Z5K C05 C05 C 0 1 N N N -7.084 -5.005 -42.172 3.379 -0.144 0.949 C05 Z5K 5 Z5K N06 N06 N 0 1 N N N -7.030 -4.875 -40.701 4.294 -0.855 0.046 N06 Z5K 6 Z5K C07 C07 C 0 1 N N N -6.348 -3.634 -40.327 4.860 0.058 -0.955 C07 Z5K 7 Z5K C08 C08 C 0 1 N N N -6.871 -2.340 -40.871 5.474 -0.755 -2.097 C08 Z5K 8 Z5K C09 C09 C 0 1 N N N -8.323 -5.010 -40.005 5.356 -1.534 0.801 C09 Z5K 9 Z5K C10 C10 C 0 1 N N N -9.572 -4.491 -40.676 4.789 -2.793 1.460 C10 Z5K 10 Z5K C11 C11 C 0 1 Y N N -5.435 -9.799 -43.323 -1.072 0.921 -0.417 C11 Z5K 11 Z5K C12 C12 C 0 1 Y N N -5.366 -10.656 -42.226 -2.140 0.352 0.250 C12 Z5K 12 Z5K C13 C13 C 0 1 Y N N -5.479 -12.034 -42.402 -3.008 -0.486 -0.423 C13 Z5K 13 Z5K C14 C14 C 0 1 N N N -5.403 -12.934 -41.183 -4.173 -1.107 0.306 C14 Z5K 14 Z5K F15 F15 F 0 1 N N N -6.523 -12.817 -40.462 -5.285 -0.264 0.211 F15 Z5K 15 Z5K F16 F16 F 0 1 N N N -4.392 -12.556 -40.408 -4.476 -2.345 -0.270 F16 Z5K 16 Z5K F17 F17 F 0 1 N N N -5.218 -14.199 -41.546 -3.838 -1.288 1.652 F17 Z5K 17 Z5K C18 C18 C 0 1 Y N N -5.669 -12.559 -43.707 -2.809 -0.755 -1.764 C18 Z5K 18 Z5K C19 C19 C 0 1 Y N N -5.736 -11.696 -44.816 -1.742 -0.186 -2.432 C19 Z5K 19 Z5K C20 C20 C 0 1 Y N N -5.620 -10.312 -44.627 -0.875 0.656 -1.760 C20 Z5K 20 Z5K O21 O21 O 0 1 N N N -4.038 -7.846 -42.315 0.639 2.817 -0.545 O21 Z5K 21 Z5K H03 H03 H 0 1 N N N -7.223 -8.249 -41.960 1.349 0.962 2.024 H03 Z5K 22 Z5K H041 H041 H 0 0 N N N -6.953 -6.357 -43.789 1.645 -0.521 -0.272 H041 Z5K 23 Z5K H042 H042 H 0 0 N N N -8.352 -6.613 -42.691 2.479 1.009 -0.632 H042 Z5K 24 Z5K H051 H051 H 0 0 N N N -6.138 -4.612 -42.573 3.891 0.714 1.384 H051 Z5K 25 Z5K H052 H052 H 0 0 N N N -7.919 -4.384 -42.528 3.057 -0.817 1.744 H052 Z5K 26 Z5K H071 H071 H 0 0 N N N -6.382 -3.563 -39.230 4.072 0.700 -1.349 H071 Z5K 27 Z5K H072 H072 H 0 0 N N N -5.302 -3.726 -40.656 5.632 0.672 -0.491 H072 Z5K 28 Z5K H091 H091 H 0 0 N N N -8.479 -6.083 -39.819 6.163 -1.811 0.123 H091 Z5K 29 Z5K H092 H092 H 0 0 N N N -8.229 -4.481 -39.045 5.741 -0.863 1.569 H092 Z5K 30 Z5K H081 H081 H 0 0 N N N -6.254 -1.509 -40.499 6.252 -1.408 -1.701 H081 Z5K 31 Z5K H082 H082 H 0 0 N N N -6.832 -2.362 -41.970 4.700 -1.359 -2.570 H082 Z5K 32 Z5K H083 H083 H 0 0 N N N -7.912 -2.199 -40.544 5.907 -0.078 -2.833 H083 Z5K 33 Z5K H101 H101 H 0 0 N N N -10.440 -4.670 -40.025 4.317 -3.418 0.702 H101 Z5K 34 Z5K H102 H102 H 0 0 N N N -9.468 -3.411 -40.859 5.596 -3.348 1.938 H102 Z5K 35 Z5K H103 H103 H 0 0 N N N -9.718 -5.013 -41.633 4.050 -2.510 2.209 H103 Z5K 36 Z5K H12 H12 H 0 1 N N N -5.224 -10.250 -41.235 -2.296 0.563 1.298 H12 Z5K 37 Z5K H20 H20 H 0 1 N N N -5.672 -9.642 -45.472 -0.043 1.105 -2.283 H20 Z5K 38 Z5K H18 H18 H 0 1 N N N -5.763 -13.626 -43.849 -3.488 -1.410 -2.290 H18 Z5K 39 Z5K H19 H19 H 0 1 N N N -5.876 -12.098 -45.809 -1.586 -0.396 -3.480 H19 Z5K 40 # 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 Z5K O01 S02 DOUB N N 1 Z5K S02 N03 SING N N 2 Z5K S02 C11 SING N N 3 Z5K S02 O21 DOUB N N 4 Z5K N03 C04 SING N N 5 Z5K C04 C05 SING N N 6 Z5K C05 N06 SING N N 7 Z5K N06 C07 SING N N 8 Z5K N06 C09 SING N N 9 Z5K C07 C08 SING N N 10 Z5K C09 C10 SING N N 11 Z5K C11 C12 SING Y N 12 Z5K C11 C20 DOUB Y N 13 Z5K C12 C13 DOUB Y N 14 Z5K C13 C14 SING N N 15 Z5K C13 C18 SING Y N 16 Z5K C14 F15 SING N N 17 Z5K C14 F16 SING N N 18 Z5K C14 F17 SING N N 19 Z5K C18 C19 DOUB Y N 20 Z5K C19 C20 SING Y N 21 Z5K N03 H03 SING N N 22 Z5K C04 H041 SING N N 23 Z5K C04 H042 SING N N 24 Z5K C05 H051 SING N N 25 Z5K C05 H052 SING N N 26 Z5K C07 H071 SING N N 27 Z5K C07 H072 SING N N 28 Z5K C09 H091 SING N N 29 Z5K C09 H092 SING N N 30 Z5K C08 H081 SING N N 31 Z5K C08 H082 SING N N 32 Z5K C08 H083 SING N N 33 Z5K C10 H101 SING N N 34 Z5K C10 H102 SING N N 35 Z5K C10 H103 SING N N 36 Z5K C12 H12 SING N N 37 Z5K C20 H20 SING N N 38 Z5K C18 H18 SING N N 39 Z5K C19 H19 SING N N 40 # 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 Z5K SMILES ACDLabs 12.01 "O=S(=O)(NCCN(CC)CC)c1cc(ccc1)C(F)(F)F" Z5K InChI InChI 1.03 "InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3" Z5K InChIKey InChI 1.03 LCVUXYUASXEIMC-UHFFFAOYSA-N Z5K SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F" Z5K SMILES CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F" Z5K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F" Z5K SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)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 Z5K "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide" Z5K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)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 Z5K "Create component" 2012-08-24 EBI Z5K "Initial release" 2013-09-04 RCSB Z5K "Modify descriptor" 2014-09-05 RCSB #