data_A36 # _chem_comp.id A36 _chem_comp.name "N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H21 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 2014-04-16 _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 288.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A36 _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 4B80 _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 A36 S S S 0 1 N N N 8.822 -3.781 -36.661 0.414 0.954 0.688 S A36 1 A36 N1 N1 N 0 1 N N N 8.019 -4.303 -38.038 -1.169 1.282 0.331 N1 A36 2 A36 O1 O1 O 0 1 N N N 10.129 -3.410 -37.071 0.981 2.226 0.969 O1 A36 3 A36 C2 C2 C 0 1 Y N N 9.011 -7.439 -36.557 2.909 -1.322 -0.211 C2 A36 4 A36 N2 N2 N 0 1 N N N 5.731 -2.285 -37.896 -4.452 -0.402 -0.239 N2 A36 5 A36 O2 O2 O 0 1 N N N 7.956 -2.816 -36.077 0.346 -0.054 1.687 O2 A36 6 A36 C3 C3 C 0 1 Y N N 9.722 -6.327 -36.070 2.549 -0.062 -0.651 C3 A36 7 A36 C4 C4 C 0 1 N N N 8.966 -5.137 -35.509 1.095 0.279 -0.852 C4 A36 8 A36 C6 C6 C 0 1 N N N 5.314 -0.919 -39.952 -5.951 0.800 -1.758 C6 A36 9 A36 C7 C7 C 0 1 Y N N 11.143 -6.365 -36.128 3.523 0.886 -0.906 C7 A36 10 A36 C8 C8 C 0 1 Y N N 11.819 -7.470 -36.662 4.857 0.574 -0.721 C8 A36 11 A36 C9 C9 C 0 1 Y N N 11.055 -8.543 -37.137 5.218 -0.688 -0.281 C9 A36 12 A36 C10 C10 C 0 1 Y N N 9.661 -8.547 -37.094 4.242 -1.637 -0.026 C10 A36 13 A36 C11 C11 C 0 1 N N N 6.575 -4.607 -37.901 -2.089 0.188 0.007 C11 A36 14 A36 C12 C12 C 0 1 N N N 5.630 -3.612 -38.595 -3.530 0.694 0.086 C12 A36 15 A36 C13 C13 C 0 1 N N N 4.426 -1.871 -37.259 -4.396 -1.458 0.781 C13 A36 16 A36 C15 C15 C 0 1 N N N 6.249 -1.186 -38.775 -5.825 0.095 -0.406 C15 A36 17 A36 C14 C14 C 0 1 N N N 4.152 -2.709 -36.018 -5.036 -2.734 0.230 C14 A36 18 A36 F01 F01 F 0 1 N N N 11.693 -9.652 -37.668 6.521 -0.994 -0.101 F01 A36 19 A36 H1 H1 H 0 1 N N N 8.112 -3.588 -38.731 -1.488 2.198 0.336 H1 A36 20 A36 H41C H41C H 0 0 N N N 9.495 -4.779 -34.613 0.546 -0.620 -1.129 H41C A36 21 A36 H42C H42C H 0 0 N N N 7.954 -5.467 -35.230 1.003 1.020 -1.646 H42C A36 22 A36 H111 H111 H 0 0 N N N 6.395 -5.604 -38.330 -1.885 -0.171 -1.002 H111 A36 23 A36 H112 H112 H 0 0 N N N 6.330 -4.619 -36.829 -1.950 -0.626 0.717 H112 A36 24 A36 H2 H2 H 0 1 N N N 7.932 -7.433 -36.513 2.147 -2.061 -0.008 H2 A36 25 A36 H10 H10 H 0 1 N N N 9.099 -9.390 -37.468 4.522 -2.621 0.317 H10 A36 26 A36 H121 H121 H 0 0 N N N 4.596 -3.983 -38.539 -3.670 1.508 -0.625 H121 A36 27 A36 H122 H122 H 0 0 N N N 5.922 -3.498 -39.650 -3.735 1.054 1.094 H122 A36 28 A36 H131 H131 H 0 0 N N N 4.482 -0.810 -36.975 -3.356 -1.656 1.041 H131 A36 29 A36 H132 H132 H 0 0 N N N 3.609 -2.015 -37.981 -4.938 -1.134 1.669 H132 A36 30 A36 H151 H151 H 0 0 N N N 6.343 -0.267 -38.179 -6.522 -0.741 -0.366 H151 A36 31 A36 H152 H152 H 0 0 N N N 7.237 -1.475 -39.163 -6.055 0.799 0.393 H152 A36 32 A36 H7 H7 H 0 1 N N N 11.711 -5.526 -35.753 3.241 1.870 -1.250 H7 A36 33 A36 H61C H61C H 0 0 N N N 5.726 -0.109 -40.572 -6.947 1.232 -1.852 H61C A36 34 A36 H62C H62C H 0 0 N N N 5.218 -1.832 -40.558 -5.203 1.591 -1.827 H62C A36 35 A36 H63C H63C H 0 0 N N N 4.324 -0.624 -39.574 -5.791 0.079 -2.560 H63C A36 36 A36 H8 H8 H 0 1 N N N 12.898 -7.493 -36.706 5.617 1.314 -0.921 H8 A36 37 A36 H141 H141 H 0 0 N N N 3.199 -2.396 -35.566 -4.575 -2.989 -0.724 H141 A36 38 A36 H142 H142 H 0 0 N N N 4.093 -3.771 -36.299 -4.884 -3.550 0.937 H142 A36 39 A36 H143 H143 H 0 0 N N N 4.966 -2.566 -35.292 -6.104 -2.572 0.087 H143 A36 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 A36 S N1 SING N N 1 A36 S O1 DOUB N N 2 A36 S O2 DOUB N N 3 A36 S C4 SING N N 4 A36 N1 C11 SING N N 5 A36 C2 C3 SING Y N 6 A36 C2 C10 DOUB Y N 7 A36 N2 C12 SING N N 8 A36 N2 C13 SING N N 9 A36 N2 C15 SING N N 10 A36 C3 C4 SING N N 11 A36 C3 C7 DOUB Y N 12 A36 C6 C15 SING N N 13 A36 C7 C8 SING Y N 14 A36 C8 C9 DOUB Y N 15 A36 C9 C10 SING Y N 16 A36 C9 F01 SING N N 17 A36 C11 C12 SING N N 18 A36 C13 C14 SING N N 19 A36 N1 H1 SING N N 20 A36 C4 H41C SING N N 21 A36 C4 H42C SING N N 22 A36 C11 H111 SING N N 23 A36 C11 H112 SING N N 24 A36 C2 H2 SING N N 25 A36 C10 H10 SING N N 26 A36 C12 H121 SING N N 27 A36 C12 H122 SING N N 28 A36 C13 H131 SING N N 29 A36 C13 H132 SING N N 30 A36 C15 H151 SING N N 31 A36 C15 H152 SING N N 32 A36 C7 H7 SING N N 33 A36 C6 H61C SING N N 34 A36 C6 H62C SING N N 35 A36 C6 H63C SING N N 36 A36 C8 H8 SING N N 37 A36 C14 H141 SING N N 38 A36 C14 H142 SING N N 39 A36 C14 H143 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 A36 SMILES ACDLabs 12.01 "Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC" A36 InChI InChI 1.03 "InChI=1S/C13H21FN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3" A36 InChIKey InChI 1.03 UKOZIEJMLUYTMK-UHFFFAOYSA-N A36 SMILES_CANONICAL CACTVS 3.370 "CCN(CC)CCN[S](=O)(=O)Cc1ccc(F)cc1" A36 SMILES CACTVS 3.370 "CCN(CC)CCN[S](=O)(=O)Cc1ccc(F)cc1" A36 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)F" A36 SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)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 A36 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide" A36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A36 "Create component" 2012-08-24 EBI A36 "Initial release" 2013-09-04 RCSB A36 "Other modification" 2014-04-16 EBI #