data_F6W # _chem_comp.id F6W _chem_comp.name "4-(2-phenylethylsulfanyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-05 _chem_comp.pdbx_modified_date 2018-09-28 _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 293.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6W _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 6GOT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 F6W C1 C1 C 0 1 Y N N -4.133 2.296 15.524 3.026 1.372 -0.020 C1 F6W 1 F6W C2 C2 C 0 1 Y N N -3.706 3.414 14.793 1.809 2.025 0.009 C2 F6W 2 F6W C3 C3 C 0 1 Y N N -6.311 3.238 15.662 1.899 -0.743 -0.061 C3 F6W 3 F6W C4 C4 C 0 1 Y N N -5.902 4.369 14.942 0.678 -0.097 -0.038 C4 F6W 4 F6W C5 C5 C 0 1 Y N N -4.590 4.455 14.509 0.629 1.291 0.000 C5 F6W 5 F6W C6 C6 C 0 1 N N N -2.285 5.687 13.517 -2.117 0.751 0.012 C6 F6W 6 F6W C11 C7 C 0 1 Y N N -1.485 10.606 13.236 -6.345 -1.908 -0.021 C11 F6W 7 F6W O1 O1 O 0 1 N N N -7.364 0.821 16.742 5.560 0.091 -0.633 O1 F6W 8 F6W S S1 S 0 1 N N N -5.945 0.853 16.790 4.626 -0.837 -0.101 S F6W 9 F6W O O2 O 0 1 N N N -5.466 0.905 18.135 4.385 -2.114 -0.676 O F6W 10 F6W N N1 N 0 1 N N N -5.404 -0.529 16.092 5.080 -1.110 1.468 N F6W 11 F6W C C8 C 0 1 Y N N -5.442 2.179 15.990 3.071 -0.009 -0.057 C F6W 12 F6W S1 S2 S 0 1 N N N -4.029 5.764 13.598 -0.926 2.119 0.038 S1 F6W 13 F6W C7 C9 C 0 1 N N N -1.724 6.588 14.606 -3.540 1.314 0.040 C7 F6W 14 F6W C8 C10 C 0 1 Y N N -1.632 7.992 14.105 -4.530 0.177 0.019 C8 F6W 15 F6W C13 C11 C 0 1 Y N N -1.990 8.280 12.793 -5.003 -0.304 -1.187 C13 F6W 16 F6W C12 C12 C 0 1 Y N N -1.920 9.603 12.375 -5.907 -1.350 -1.207 C12 F6W 17 F6W C10 C13 C 0 1 Y N N -1.129 10.301 14.541 -5.880 -1.419 1.186 C10 F6W 18 F6W C9 C14 C 0 1 Y N N -1.200 8.989 14.978 -4.972 -0.376 1.206 C9 F6W 19 F6W H1 H1 H 0 1 N N N -3.429 1.504 15.732 3.944 1.942 -0.017 H1 F6W 20 F6W H2 H2 H 0 1 N N N -2.684 3.469 14.447 1.775 3.104 0.039 H2 F6W 21 F6W H3 H3 H 0 1 N N N -7.341 3.176 15.980 1.938 -1.822 -0.091 H3 F6W 22 F6W H4 H4 H 0 1 N N N -6.602 5.163 14.728 -0.237 -0.671 -0.041 H4 F6W 23 F6W H5 H5 H 0 1 N N N -1.949 4.652 13.679 -1.977 0.164 -0.896 H5 F6W 24 F6W H6 H6 H 0 1 N N N -1.941 6.034 12.531 -1.960 0.116 0.883 H6 F6W 25 F6W H7 H7 H 0 1 N N N -1.424 11.626 12.886 -7.054 -2.722 -0.036 H7 F6W 26 F6W H8 H8 H 0 1 N N N -5.734 -1.317 16.612 4.508 -0.819 2.196 H8 F6W 27 F6W H9 H9 H 0 1 N N N -5.744 -0.583 15.153 5.918 -1.560 1.659 H9 F6W 28 F6W H10 H10 H 0 1 N N N -2.387 6.556 15.483 -3.680 1.901 0.948 H10 F6W 29 F6W H11 H11 H 0 1 N N N -0.722 6.236 14.891 -3.697 1.949 -0.831 H11 F6W 30 F6W H12 H12 H 0 1 N N N -2.312 7.500 12.120 -4.664 0.135 -2.114 H12 F6W 31 F6W H13 H13 H 0 1 N N N -2.208 9.857 11.366 -6.271 -1.731 -2.150 H13 F6W 32 F6W H14 H14 H 0 1 N N N -0.799 11.081 15.211 -6.226 -1.851 2.113 H14 F6W 33 F6W H15 H15 H 0 1 N N N -0.922 8.739 15.991 -4.602 -0.001 2.148 H15 F6W 34 # 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 F6W C12 C13 DOUB Y N 1 F6W C12 C11 SING Y N 2 F6W C13 C8 SING Y N 3 F6W C11 C10 DOUB Y N 4 F6W C6 S1 SING N N 5 F6W C6 C7 SING N N 6 F6W S1 C5 SING N N 7 F6W C8 C7 SING N N 8 F6W C8 C9 DOUB Y N 9 F6W C5 C2 DOUB Y N 10 F6W C5 C4 SING Y N 11 F6W C10 C9 SING Y N 12 F6W C2 C1 SING Y N 13 F6W C4 C3 DOUB Y N 14 F6W C1 C DOUB Y N 15 F6W C3 C SING Y N 16 F6W C S SING N N 17 F6W N S SING N N 18 F6W O1 S DOUB N N 19 F6W S O DOUB N N 20 F6W C1 H1 SING N N 21 F6W C2 H2 SING N N 22 F6W C3 H3 SING N N 23 F6W C4 H4 SING N N 24 F6W C6 H5 SING N N 25 F6W C6 H6 SING N N 26 F6W C11 H7 SING N N 27 F6W N H8 SING N N 28 F6W N H9 SING N N 29 F6W C7 H10 SING N N 30 F6W C7 H11 SING N N 31 F6W C13 H12 SING N N 32 F6W C12 H13 SING N N 33 F6W C10 H14 SING N N 34 F6W C9 H15 SING N N 35 # 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 F6W InChI InChI 1.03 "InChI=1S/C14H15NO2S2/c15-19(16,17)14-8-6-13(7-9-14)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17)" F6W InChIKey InChI 1.03 BIDLYFNXVUUEMA-UHFFFAOYSA-N F6W SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(SCCc2ccccc2)cc1" F6W SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(SCCc2ccccc2)cc1" F6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCSc2ccc(cc2)S(=O)(=O)N" F6W SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCSc2ccc(cc2)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 F6W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-phenylethylsulfanyl)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 F6W "Create component" 2018-06-05 RCSB F6W "Initial release" 2018-10-03 RCSB #