data_S9S # _chem_comp.id S9S _chem_comp.name "~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 F 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 2020-03-06 _chem_comp.pdbx_modified_date 2020-04-17 _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 217.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9S _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 5RB5 _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 S9S C4 C1 C 0 1 Y N N -3.296 98.343 124.585 -2.226 1.178 -0.417 C4 S9S 1 S9S C5 C2 C 0 1 Y N N -3.084 98.422 123.198 -3.502 1.209 0.114 C5 S9S 2 S9S C6 C3 C 0 1 Y N N -3.775 97.494 122.334 -4.188 0.027 0.335 C6 S9S 3 S9S C7 C4 C 0 1 Y N N -4.652 96.570 122.875 -3.596 -1.185 0.023 C7 S9S 4 S9S C8 C5 C 0 1 Y N N -4.829 96.543 124.232 -2.321 -1.214 -0.508 C8 S9S 5 S9S N N1 N 0 1 N N N -3.467 96.251 128.676 2.130 -0.178 -0.751 N S9S 6 S9S C C6 C 0 1 N N N -1.822 94.138 129.131 3.452 -1.276 1.389 C S9S 7 S9S O O1 O 0 1 N N N -4.375 93.991 128.886 4.554 0.022 -0.666 O S9S 8 S9S C1 C7 C 0 1 N N N -3.328 96.372 127.203 0.780 -0.146 -0.183 C1 S9S 9 S9S C2 C8 C 0 1 N N N -4.393 97.238 126.592 -0.248 -0.066 -1.313 C2 S9S 10 S9S C3 C9 C 0 1 Y N N -4.169 97.389 125.093 -1.636 -0.033 -0.728 C3 S9S 11 S9S F F1 F 0 1 N N N -3.561 97.436 121.002 -5.435 0.057 0.854 F S9S 12 S9S O1 O2 O 0 1 N N N -3.448 95.084 130.869 3.129 1.324 0.882 O1 S9S 13 S9S S S1 S 0 1 N N N -3.351 94.810 129.465 3.443 0.108 0.216 S S9S 14 S9S H1 H1 H 0 1 N N N -2.783 99.020 125.252 -1.692 2.099 -0.594 H1 S9S 15 S9S H2 H2 H 0 1 N N N -2.416 99.164 122.786 -3.962 2.155 0.357 H2 S9S 16 S9S H3 H3 H 0 1 N N N -5.187 95.882 122.237 -4.131 -2.107 0.195 H3 S9S 17 S9S H4 H4 H 0 1 N N N -5.520 95.823 124.646 -1.859 -2.159 -0.751 H4 S9S 18 S9S H5 H5 H 0 1 N N N -2.761 96.840 129.070 2.255 -0.367 -1.694 H5 S9S 19 S9S H6 H6 H 0 1 N N N -1.724 93.173 129.650 3.546 -2.214 0.842 H6 S9S 20 S9S H7 H7 H 0 1 N N N -1.718 93.984 128.047 4.294 -1.168 2.072 H7 S9S 21 S9S H8 H8 H 0 1 N N N -1.036 94.824 129.481 2.521 -1.278 1.956 H8 S9S 22 S9S H9 H9 H 0 1 N N N -3.393 95.368 126.759 0.610 -1.052 0.400 H9 S9S 23 S9S H10 H10 H 0 1 N N N -2.345 96.810 126.977 0.679 0.726 0.463 H10 S9S 24 S9S H11 H11 H 0 1 N N N -4.365 98.232 127.063 -0.077 0.839 -1.896 H11 S9S 25 S9S H12 H12 H 0 1 N N N -5.377 96.777 126.766 -0.146 -0.938 -1.959 H12 S9S 26 # # 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 S9S F C6 SING N N 1 S9S C6 C7 DOUB Y N 2 S9S C6 C5 SING Y N 3 S9S C7 C8 SING Y N 4 S9S C5 C4 DOUB Y N 5 S9S C8 C3 DOUB Y N 6 S9S C4 C3 SING Y N 7 S9S C3 C2 SING N N 8 S9S C2 C1 SING N N 9 S9S C1 N SING N N 10 S9S N S SING N N 11 S9S O S DOUB N N 12 S9S C S SING N N 13 S9S S O1 DOUB N N 14 S9S C4 H1 SING N N 15 S9S C5 H2 SING N N 16 S9S C7 H3 SING N N 17 S9S C8 H4 SING N N 18 S9S N H5 SING N N 19 S9S C H6 SING N N 20 S9S C H7 SING N N 21 S9S C H8 SING N N 22 S9S C1 H9 SING N N 23 S9S C1 H10 SING N N 24 S9S C2 H11 SING N N 25 S9S C2 H12 SING N N 26 # # 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 S9S InChI InChI 1.03 "InChI=1S/C9H12FNO2S/c1-14(12,13)11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3" S9S InChIKey InChI 1.03 JZUQJFQXYYHUJT-UHFFFAOYSA-N S9S SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NCCc1ccc(F)cc1" S9S SMILES CACTVS 3.385 "C[S](=O)(=O)NCCc1ccc(F)cc1" S9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCCc1ccc(cc1)F" S9S SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCCc1ccc(cc1)F" # _pdbx_chem_comp_identifier.comp_id S9S _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[2-(4-fluorophenyl)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 S9S "Create component" 2020-03-06 RCSB S9S "Initial release" 2020-04-22 RCSB ##