data_ZN4 # _chem_comp.id ZN4 _chem_comp.name "1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H21 Cl 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 304.836 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZN4 _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 4B81 _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 ZN4 S02 S02 S 0 1 N N N 8.570 -4.058 -37.439 0.007 0.966 -0.732 S02 ZN4 1 ZN4 N11 N11 N 0 1 N N N 6.983 -4.576 -37.336 1.595 1.276 -0.383 N11 ZN4 2 ZN4 O01 O01 O 0 1 N N N 8.645 -2.659 -37.270 -0.523 2.231 -1.105 O01 ZN4 3 ZN4 C05 C05 C 0 1 Y N N 11.376 -6.440 -36.236 -2.556 -1.177 0.295 C05 ZN4 4 ZN4 N14 N14 N 0 1 N N N 5.820 -2.327 -38.138 4.830 -0.475 0.257 N14 ZN4 5 ZN4 O19 O19 O 0 1 N N N 9.089 -4.619 -38.629 0.055 -0.110 -1.660 O19 ZN4 6 ZN4 C04 C04 C 0 1 Y N N 9.997 -6.217 -36.343 -2.166 0.101 0.652 C04 ZN4 7 ZN4 CL8 CL8 CL 0 0 N N N 11.852 -10.221 -37.383 -6.529 -0.842 0.078 CL8 ZN4 8 ZN4 C03 C03 C 0 1 N N N 9.383 -4.860 -36.075 -0.705 0.417 0.843 C03 ZN4 9 ZN4 C18 C18 C 0 1 N N N 4.743 -0.798 -39.909 5.559 -2.739 -0.325 C18 ZN4 10 ZN4 C10 C10 C 0 1 Y N N 9.214 -7.296 -36.772 -3.116 1.089 0.832 C10 ZN4 11 ZN4 C09 C09 C 0 1 Y N N 9.766 -8.531 -37.088 -4.456 0.800 0.656 C09 ZN4 12 ZN4 C07 C07 C 0 1 Y N N 11.134 -8.707 -36.972 -4.846 -0.479 0.299 C07 ZN4 13 ZN4 C06 C06 C 0 1 Y N N 11.946 -7.670 -36.546 -3.895 -1.467 0.119 C06 ZN4 14 ZN4 C12 C12 C 0 1 N N N 6.061 -4.763 -38.497 2.483 0.183 0.024 C12 ZN4 15 ZN4 C13 C13 C 0 1 N N N 5.174 -3.523 -38.844 3.938 0.644 -0.075 C13 ZN4 16 ZN4 C17 C17 C 0 1 N N N 5.977 -1.154 -39.088 4.825 -1.486 -0.808 C17 ZN4 17 ZN4 C15 C15 C 0 1 N N N 5.012 -1.844 -36.946 6.194 0.001 0.526 C15 ZN4 18 ZN4 C16 C16 C 0 1 N N N 4.134 -2.883 -36.251 6.225 0.728 1.872 C16 ZN4 19 ZN4 H031 H031 H 0 0 N N N 10.188 -4.194 -35.730 -0.182 -0.476 1.186 H031 ZN4 20 ZN4 H032 H032 H 0 0 N N N 8.641 -4.984 -35.273 -0.598 1.207 1.586 H032 ZN4 21 ZN4 H11 H11 H 0 1 N N N 7.023 -5.466 -36.882 1.939 2.181 -0.447 H11 ZN4 22 ZN4 H05 H05 H 0 1 N N N 12.014 -5.634 -35.904 -1.813 -1.947 0.150 H05 ZN4 23 ZN4 H10 H10 H 0 1 N N N 8.146 -7.164 -36.860 -2.810 2.086 1.111 H10 ZN4 24 ZN4 H06 H06 H 0 1 N N N 13.012 -7.815 -36.455 -4.199 -2.464 -0.164 H06 ZN4 25 ZN4 H09 H09 H 0 1 N N N 9.136 -9.343 -37.420 -5.198 1.572 0.798 H09 ZN4 26 ZN4 H121 H121 H 0 0 N N N 6.670 -5.005 -39.381 2.261 -0.101 1.053 H121 ZN4 27 ZN4 H122 H122 H 0 0 N N N 5.393 -5.607 -38.270 2.327 -0.674 -0.631 H122 ZN4 28 ZN4 H131 H131 H 0 0 N N N 5.155 -3.360 -39.932 4.108 1.464 0.623 H131 ZN4 29 ZN4 H132 H132 H 0 0 N N N 4.148 -3.673 -38.478 4.143 0.983 -1.091 H132 ZN4 30 ZN4 H151 H151 H 0 0 N N N 5.719 -1.451 -36.200 6.875 -0.849 0.556 H151 ZN4 31 ZN4 H152 H152 H 0 0 N N N 4.357 -1.032 -37.294 6.502 0.686 -0.264 H152 ZN4 32 ZN4 H171 H171 H 0 0 N N N 6.253 -0.271 -38.492 3.796 -1.743 -1.061 H171 ZN4 33 ZN4 H172 H172 H 0 0 N N N 6.791 -1.393 -39.788 5.327 -1.088 -1.689 H172 ZN4 34 ZN4 H161 H161 H 0 0 N N N 3.604 -2.412 -35.410 7.256 0.964 2.133 H161 ZN4 35 ZN4 H162 H162 H 0 0 N N N 3.402 -3.283 -36.968 5.648 1.650 1.800 H162 ZN4 36 ZN4 H163 H163 H 0 0 N N N 4.764 -3.703 -35.875 5.792 0.088 2.640 H163 ZN4 37 ZN4 H181 H181 H 0 0 N N N 4.969 0.061 -40.558 5.555 -3.490 -1.115 H181 ZN4 38 ZN4 H182 H182 H 0 0 N N N 4.454 -1.660 -40.528 6.588 -2.483 -0.072 H182 ZN4 39 ZN4 H183 H183 H 0 0 N N N 3.915 -0.538 -39.233 5.056 -3.137 0.557 H183 ZN4 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 ZN4 O01 S02 DOUB N N 1 ZN4 S02 C03 SING N N 2 ZN4 S02 N11 SING N N 3 ZN4 S02 O19 DOUB N N 4 ZN4 C03 C04 SING N N 5 ZN4 C04 C05 DOUB Y N 6 ZN4 C04 C10 SING Y N 7 ZN4 C05 C06 SING Y N 8 ZN4 C06 C07 DOUB Y N 9 ZN4 C07 CL8 SING N N 10 ZN4 C07 C09 SING Y N 11 ZN4 C09 C10 DOUB Y N 12 ZN4 N11 C12 SING N N 13 ZN4 C12 C13 SING N N 14 ZN4 C13 N14 SING N N 15 ZN4 N14 C15 SING N N 16 ZN4 N14 C17 SING N N 17 ZN4 C15 C16 SING N N 18 ZN4 C17 C18 SING N N 19 ZN4 C03 H031 SING N N 20 ZN4 C03 H032 SING N N 21 ZN4 N11 H11 SING N N 22 ZN4 C05 H05 SING N N 23 ZN4 C10 H10 SING N N 24 ZN4 C06 H06 SING N N 25 ZN4 C09 H09 SING N N 26 ZN4 C12 H121 SING N N 27 ZN4 C12 H122 SING N N 28 ZN4 C13 H131 SING N N 29 ZN4 C13 H132 SING N N 30 ZN4 C15 H151 SING N N 31 ZN4 C15 H152 SING N N 32 ZN4 C17 H171 SING N N 33 ZN4 C17 H172 SING N N 34 ZN4 C16 H161 SING N N 35 ZN4 C16 H162 SING N N 36 ZN4 C16 H163 SING N N 37 ZN4 C18 H181 SING N N 38 ZN4 C18 H182 SING N N 39 ZN4 C18 H183 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 ZN4 SMILES ACDLabs 12.01 "Clc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC" ZN4 InChI InChI 1.03 "InChI=1S/C13H21ClN2O2S/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" ZN4 InChIKey InChI 1.03 MKQJIDUAXALKCV-UHFFFAOYSA-N ZN4 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)Cc1ccc(Cl)cc1" ZN4 SMILES CACTVS 3.385 "CCN(CC)CCN[S](=O)(=O)Cc1ccc(Cl)cc1" ZN4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)Cl" ZN4 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)Cl" # 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 ZN4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide" ZN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]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 ZN4 "Create component" 2012-08-24 EBI ZN4 "Initial release" 2013-09-04 RCSB ZN4 "Modify descriptor" 2014-09-05 RCSB #