data_SYJ # _chem_comp.id SYJ _chem_comp.name "2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 F N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-13 _chem_comp.pdbx_modified_date 2020-05-29 _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 255.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SYJ _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 5R0G _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 SYJ C4 C1 C 0 1 Y N N 46.077 14.939 43.838 -1.884 -0.976 -0.636 C4 SYJ 1 SYJ C5 C2 C 0 1 Y N N 46.704 15.052 45.057 -2.837 -1.965 -0.462 C5 SYJ 2 SYJ C6 C3 C 0 1 N N N 48.434 14.551 40.009 1.316 -0.302 -0.369 C6 SYJ 3 SYJ C7 C4 C 0 1 Y N N 48.641 16.005 40.292 2.766 -0.446 0.016 C7 SYJ 4 SYJ C8 C5 C 0 1 Y N N 49.462 16.916 39.780 3.242 -1.210 1.015 C8 SYJ 5 SYJ C9 C6 C 0 1 Y N N 49.425 17.985 40.575 4.647 -1.048 1.020 C9 SYJ 6 SYJ C10 C7 C 0 1 Y N N 48.582 17.738 41.526 4.944 -0.195 0.024 C10 SYJ 7 SYJ O1 O1 O 0 1 N N N 45.090 13.226 41.219 -0.636 1.665 -1.502 O1 SYJ 8 SYJ S S1 S 0 1 N N N 45.987 14.324 41.098 -0.733 1.443 -0.102 S SYJ 9 SYJ O O2 O 0 1 N N N 45.491 15.577 40.648 -1.049 2.470 0.828 O SYJ 10 SYJ C3 C8 C 0 1 Y N N 46.743 14.524 42.698 -1.945 0.183 0.119 C3 SYJ 11 SYJ C2 C9 C 0 1 Y N N 48.094 14.224 42.803 -2.957 0.352 1.044 C2 SYJ 12 SYJ C1 C10 C 0 1 Y N N 48.751 14.373 44.011 -3.909 -0.636 1.217 C1 SYJ 13 SYJ F F1 F 0 1 N N N 44.778 15.283 43.746 -0.892 -1.145 -1.537 F SYJ 14 SYJ C C11 C 0 1 Y N N 48.059 14.786 45.132 -3.849 -1.794 0.465 C SYJ 15 SYJ N N1 N 0 1 N N N 47.147 13.870 40.086 0.722 0.812 0.374 N SYJ 16 SYJ O2 O3 O 0 1 Y N N 48.047 16.515 41.376 3.802 0.162 -0.585 O2 SYJ 17 SYJ H1 H1 H 0 1 N N N 46.150 15.342 45.937 -2.790 -2.870 -1.050 H1 SYJ 18 SYJ H2 H2 H 0 1 N N N 49.094 14.017 40.709 1.241 -0.106 -1.438 H2 SYJ 19 SYJ H3 H3 H 0 1 N N N 48.789 14.397 38.979 0.783 -1.222 -0.130 H3 SYJ 20 SYJ H4 H4 H 0 1 N N N 50.052 16.809 38.882 2.663 -1.828 1.685 H4 SYJ 21 SYJ H5 H5 H 0 1 N N N 49.995 18.893 40.449 5.346 -1.519 1.695 H5 SYJ 22 SYJ H6 H6 H 0 1 N N N 48.342 18.420 42.328 5.935 0.142 -0.244 H6 SYJ 23 SYJ H7 H7 H 0 1 N N N 48.635 13.872 41.937 -3.005 1.256 1.633 H7 SYJ 24 SYJ H8 H8 H 0 1 N N N 49.809 14.166 44.078 -4.699 -0.504 1.941 H8 SYJ 25 SYJ H9 H9 H 0 1 N N N 48.578 14.902 46.072 -4.592 -2.566 0.600 H9 SYJ 26 SYJ H10 H10 H 0 1 N N N 46.751 13.922 39.169 1.181 1.181 1.145 H10 SYJ 27 # # 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 SYJ C8 C7 DOUB Y N 1 SYJ C8 C9 SING Y N 2 SYJ C6 N SING N N 3 SYJ C6 C7 SING N N 4 SYJ N S SING N N 5 SYJ C7 O2 SING Y N 6 SYJ C9 C10 DOUB Y N 7 SYJ O S DOUB N N 8 SYJ S O1 DOUB N N 9 SYJ S C3 SING N N 10 SYJ O2 C10 SING Y N 11 SYJ C3 C2 DOUB Y N 12 SYJ C3 C4 SING Y N 13 SYJ C2 C1 SING Y N 14 SYJ F C4 SING N N 15 SYJ C4 C5 DOUB Y N 16 SYJ C1 C DOUB Y N 17 SYJ C5 C SING Y N 18 SYJ C5 H1 SING N N 19 SYJ C6 H2 SING N N 20 SYJ C6 H3 SING N N 21 SYJ C8 H4 SING N N 22 SYJ C9 H5 SING N N 23 SYJ C10 H6 SING N N 24 SYJ C2 H7 SING N N 25 SYJ C1 H8 SING N N 26 SYJ C H9 SING N N 27 SYJ N H10 SING N N 28 # # 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 SYJ InChI InChI 1.03 "InChI=1S/C11H10FNO3S/c12-10-5-1-2-6-11(10)17(14,15)13-8-9-4-3-7-16-9/h1-7,13H,8H2" SYJ InChIKey InChI 1.03 PUDNUBFHZZXPAS-UHFFFAOYSA-N SYJ SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1[S](=O)(=O)NCc2occc2" SYJ SMILES CACTVS 3.385 "Fc1ccccc1[S](=O)(=O)NCc2occc2" SYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)F)S(=O)(=O)NCc2ccco2" SYJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)F)S(=O)(=O)NCc2ccco2" # _pdbx_chem_comp_identifier.comp_id SYJ _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 "2-fluoranyl-~{N}-(furan-2-ylmethyl)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 SYJ "Create component" 2020-03-13 RCSB SYJ "Initial release" 2020-06-03 RCSB ##