data_4JC # _chem_comp.id 4JC _chem_comp.name 4-ethylbenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2016-01-29 _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 185.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JC _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 4YXO _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 4JC O1 O1 O 0 1 N N N -29.312 0.163 84.606 2.504 -1.249 0.762 O1 4JC 1 4JC S S1 S 0 1 N N N -28.457 1.274 84.315 2.166 0.001 0.177 S 4JC 2 4JC O O2 O 0 1 N N N -29.051 2.513 83.896 2.503 1.251 0.764 O 4JC 3 4JC N N1 N 0 1 N N N -27.609 1.574 85.644 2.832 0.003 -1.339 N 4JC 4 4JC C5 C1 C 0 1 Y N N -27.343 0.760 83.045 0.416 0.000 -0.023 C5 4JC 5 4JC C4 C2 C 0 1 Y N N -26.838 1.686 82.148 -0.271 -1.197 -0.102 C4 4JC 6 4JC C3 C3 C 0 1 Y N N -25.965 1.267 81.161 -1.644 -1.198 -0.259 C3 4JC 7 4JC C6 C4 C 0 1 Y N N -26.980 -0.572 82.956 -0.273 1.197 -0.094 C6 4JC 8 4JC C7 C5 C 0 1 Y N N -26.106 -0.972 81.963 -1.646 1.196 -0.251 C7 4JC 9 4JC C2 C6 C 0 1 Y N N -25.588 -0.063 81.054 -2.331 -0.001 -0.337 C2 4JC 10 4JC C1 C7 C 0 1 N N N -24.638 -0.513 79.964 -3.828 -0.002 -0.508 C1 4JC 11 4JC C C8 C 0 1 N N N -24.532 0.448 78.809 -4.499 -0.003 0.867 C 4JC 12 4JC H1 H1 H 0 1 N N N -28.226 1.867 86.375 3.412 -0.724 -1.615 H1 4JC 13 4JC H2 H2 H 0 1 N N N -27.128 0.744 85.927 2.642 0.730 -1.952 H2 4JC 14 4JC H3 H3 H 0 1 N N N -27.123 2.725 82.219 0.267 -2.132 -0.041 H3 4JC 15 4JC H4 H4 H 0 1 N N N -25.570 1.988 80.461 -2.180 -2.134 -0.321 H4 4JC 16 4JC H5 H5 H 0 1 N N N -27.376 -1.293 83.656 0.263 2.133 -0.028 H5 4JC 17 4JC H6 H6 H 0 1 N N N -25.822 -2.012 81.894 -2.184 2.131 -0.306 H6 4JC 18 4JC H7 H7 H 0 1 N N N -24.989 -1.481 79.577 -4.131 0.888 -1.060 H7 4JC 19 4JC H8 H8 H 0 1 N N N -23.638 -0.635 80.405 -4.130 -0.892 -1.061 H8 4JC 20 4JC H9 H9 H 0 1 N N N -23.827 0.051 78.064 -4.196 -0.893 1.418 H9 4JC 21 4JC H10 H10 H 0 1 N N N -25.522 0.575 78.346 -4.198 0.887 1.419 H10 4JC 22 4JC H11 H11 H 0 1 N N N -24.171 1.421 79.174 -5.582 -0.004 0.742 H11 4JC 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 4JC C C1 SING N N 1 4JC C1 C2 SING N N 2 4JC C2 C3 DOUB Y N 3 4JC C2 C7 SING Y N 4 4JC C3 C4 SING Y N 5 4JC C7 C6 DOUB Y N 6 4JC C4 C5 DOUB Y N 7 4JC C6 C5 SING Y N 8 4JC C5 S SING N N 9 4JC O S DOUB N N 10 4JC S O1 DOUB N N 11 4JC S N SING N N 12 4JC N H1 SING N N 13 4JC N H2 SING N N 14 4JC C4 H3 SING N N 15 4JC C3 H4 SING N N 16 4JC C6 H5 SING N N 17 4JC C7 H6 SING N N 18 4JC C1 H7 SING N N 19 4JC C1 H8 SING N N 20 4JC C H9 SING N N 21 4JC C H10 SING N N 22 4JC C H11 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 4JC SMILES ACDLabs 12.01 "O=S(N)(=O)c1ccc(cc1)CC" 4JC InChI InChI 1.03 "InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)" 4JC InChIKey InChI 1.03 MLTGAVXHWSDGIS-UHFFFAOYSA-N 4JC SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(cc1)[S](N)(=O)=O" 4JC SMILES CACTVS 3.385 "CCc1ccc(cc1)[S](N)(=O)=O" 4JC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1ccc(cc1)S(=O)(=O)N" 4JC SMILES "OpenEye OEToolkits" 1.9.2 "CCc1ccc(cc1)S(=O)(=O)N" # 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 4JC "SYSTEMATIC NAME" ACDLabs 12.01 4-ethylbenzenesulfonamide 4JC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-ethylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4JC "Create component" 2015-03-23 EBI 4JC "Initial release" 2016-02-03 RCSB #