data_FQY # _chem_comp.id FQY _chem_comp.name "4-(cyclohexylselanyl)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N O2 S Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-16 _chem_comp.pdbx_modified_date 2018-06-08 _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 318.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQY _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 6D1M _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 FQY C4 C1 C 0 1 Y N N -0.500 3.216 85.398 1.891 -0.188 -1.139 C4 FQY 1 FQY C6 C2 C 0 1 Y N N -2.678 4.244 85.505 2.026 0.578 1.125 C6 FQY 2 FQY C5 C3 C 0 1 Y N N -0.057 4.240 84.575 0.581 0.250 -1.209 C5 FQY 3 FQY C7 C4 C 0 1 Y N N -2.229 5.253 84.679 0.715 1.011 1.058 C7 FQY 4 FQY C3 C5 C 0 1 Y N N -1.809 3.221 85.849 2.612 -0.026 0.029 C3 FQY 5 FQY C8 C6 C 0 1 Y N N -0.928 5.251 84.212 -0.006 0.849 -0.110 C8 FQY 6 FQY C13 C7 C 0 1 N N N 2.492 10.014 84.590 -4.774 -2.261 -0.104 C13 FQY 7 FQY C12 C8 C 0 1 N N N 2.903 9.230 83.363 -5.081 -1.100 0.845 C12 FQY 8 FQY C14 C9 C 0 1 N N N 1.872 9.069 85.583 -3.270 -2.540 -0.099 C14 FQY 9 FQY C11 C10 C 0 1 N N N 1.743 8.434 82.779 -4.330 0.149 0.381 C11 FQY 10 FQY C15 C11 C 0 1 N N N 0.694 8.328 85.012 -2.519 -1.290 -0.563 C15 FQY 11 FQY C10 C12 C 0 1 N N N 1.072 7.522 83.795 -2.825 -0.130 0.385 C10 FQY 12 FQY N16 N1 N 0 1 N N N -1.913 0.471 86.182 5.248 0.662 -0.363 N16 FQY 13 FQY O1 O1 O 0 1 N N N -1.810 2.037 88.185 4.555 -0.805 1.497 O1 FQY 14 FQY O17 O2 O 0 1 N N N -3.846 1.977 86.792 4.413 -1.605 -0.867 O17 FQY 15 FQY S2 S1 S 0 1 N N N -2.391 1.875 86.877 4.279 -0.591 0.120 S2 FQY 16 FQY SE9 SE1 SE 0 0 N N N -0.468 6.670 82.985 -1.862 1.471 -0.209 SE9 FQY 17 FQY H1 H1 H 0 1 N N N 0.171 2.420 85.685 2.348 -0.660 -1.996 H1 FQY 18 FQY H2 H2 H 0 1 N N N -3.692 4.251 85.878 2.590 0.704 2.038 H2 FQY 19 FQY H3 H3 H 0 1 N N N 0.963 4.248 84.219 0.017 0.124 -2.121 H3 FQY 20 FQY H4 H4 H 0 1 N N N -2.899 6.051 84.395 0.258 1.483 1.914 H4 FQY 21 FQY H5 H5 H 0 1 N N N 3.376 10.492 85.037 -5.310 -3.151 0.227 H5 FQY 22 FQY H6 H6 H 0 1 N N N 1.761 10.786 84.308 -5.093 -2.000 -1.113 H6 FQY 23 FQY H7 H7 H 0 1 N N N 3.708 8.533 83.640 -6.153 -0.902 0.841 H7 FQY 24 FQY H8 H8 H 0 1 N N N 3.272 9.932 82.600 -4.763 -1.362 1.854 H8 FQY 25 FQY H9 H9 H 0 1 N N N 2.631 8.337 85.896 -2.952 -2.801 0.910 H9 FQY 26 FQY H10 H10 H 0 1 N N N 1.536 9.646 86.457 -3.052 -3.367 -0.775 H10 FQY 27 FQY H11 H11 H 0 1 N N N 0.993 9.140 82.394 -4.648 0.411 -0.628 H11 FQY 28 FQY H12 H12 H 0 1 N N N 2.124 7.816 81.952 -4.548 0.976 1.056 H12 FQY 29 FQY H13 H13 H 0 1 N N N -0.081 9.056 84.730 -1.447 -1.489 -0.560 H13 FQY 30 FQY H14 H14 H 0 1 N N N 0.296 7.648 85.779 -2.837 -1.029 -1.572 H14 FQY 31 FQY H15 H15 H 0 1 N N N 1.751 6.703 84.075 -2.507 -0.391 1.394 H15 FQY 32 FQY H16 H16 H 0 1 N N N -2.226 -0.300 86.737 6.144 0.748 -0.002 H16 FQY 33 FQY H17 H17 H 0 1 N N N -2.306 0.402 85.265 4.920 1.309 -1.006 H17 FQY 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 FQY C11 C12 SING N N 1 FQY C11 C10 SING N N 2 FQY SE9 C10 SING N N 3 FQY SE9 C8 SING N N 4 FQY C12 C13 SING N N 5 FQY C10 C15 SING N N 6 FQY C8 C5 DOUB Y N 7 FQY C8 C7 SING Y N 8 FQY C5 C4 SING Y N 9 FQY C13 C14 SING N N 10 FQY C7 C6 DOUB Y N 11 FQY C15 C14 SING N N 12 FQY C4 C3 DOUB Y N 13 FQY C6 C3 SING Y N 14 FQY C3 S2 SING N N 15 FQY N16 S2 SING N N 16 FQY O17 S2 DOUB N N 17 FQY S2 O1 DOUB N N 18 FQY C4 H1 SING N N 19 FQY C6 H2 SING N N 20 FQY C5 H3 SING N N 21 FQY C7 H4 SING N N 22 FQY C13 H5 SING N N 23 FQY C13 H6 SING N N 24 FQY C12 H7 SING N N 25 FQY C12 H8 SING N N 26 FQY C14 H9 SING N N 27 FQY C14 H10 SING N N 28 FQY C11 H11 SING N N 29 FQY C11 H12 SING N N 30 FQY C15 H13 SING N N 31 FQY C15 H14 SING N N 32 FQY C10 H15 SING N N 33 FQY N16 H16 SING N N 34 FQY N16 H17 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 FQY SMILES ACDLabs 12.01 "c1c(ccc(c1)[Se]C2CCCCC2)S(N)(=O)=O" FQY InChI InChI 1.03 "InChI=1S/C12H17NO2SSe/c13-16(14,15)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,13,14,15)" FQY InChIKey InChI 1.03 IGTNDRSNATZZDO-UHFFFAOYSA-N FQY SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc([Se]C2CCCCC2)cc1" FQY SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc([Se]C2CCCCC2)cc1" FQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1S(=O)(=O)N)[Se]C2CCCCC2" FQY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1S(=O)(=O)N)[Se]C2CCCCC2" # 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 FQY "SYSTEMATIC NAME" ACDLabs 12.01 "4-(cyclohexylselanyl)benzene-1-sulfonamide" FQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-cyclohexylselanylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FQY "Create component" 2018-04-16 RCSB FQY "Initial release" 2018-06-13 RCSB #