data_6YF # _chem_comp.id 6YF _chem_comp.name "N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl F3 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2016-07-29 _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 436.790 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YF _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 5A5J _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 6YF C1 C1 C 0 1 N N N 6.600 22.742 2.856 -0.175 3.622 -1.316 C1 6YF 1 6YF O2 O2 O 0 1 N N N 6.588 21.421 3.438 -0.708 2.757 -0.311 O2 6YF 2 6YF C3 C3 C 0 1 Y N N 6.922 20.330 2.684 -0.079 1.566 -0.126 C3 6YF 3 6YF C4 C4 C 0 1 Y N N 8.185 19.755 2.888 1.027 1.238 -0.895 C4 6YF 4 6YF C5 C5 C 0 1 Y N N 8.569 18.630 2.133 1.669 0.022 -0.706 C5 6YF 5 6YF N6 N6 N 0 1 N N N 9.852 18.053 2.290 2.785 -0.307 -1.482 N6 6YF 6 6YF S7 S7 S 0 1 N N N 10.272 16.557 1.626 4.139 -0.933 -0.763 S7 6YF 7 6YF O8 O8 O 0 1 N N N 8.976 15.984 1.368 3.663 -2.059 -0.040 O8 6YF 8 6YF O9 O9 O 0 1 N N N 11.140 16.760 0.485 5.064 -1.085 -1.831 O9 6YF 9 6YF C10 C10 C 0 1 N N N 11.110 15.793 3.100 4.690 0.369 0.374 C10 6YF 10 6YF F11 F11 F 0 1 N N N 10.394 14.747 3.744 3.729 0.550 1.375 F11 6YF 11 6YF F12 F12 F 0 1 N N N 12.334 15.251 2.693 5.905 -0.005 0.957 F12 6YF 12 6YF F13 F13 F 0 1 N N N 11.346 16.780 4.083 4.859 1.564 -0.332 F13 6YF 13 6YF C14 C14 C 0 1 Y N N 7.697 18.090 1.179 1.206 -0.867 0.255 C14 6YF 14 6YF C15 C15 C 0 1 Y N N 6.447 18.634 0.963 0.100 -0.541 1.025 C15 6YF 15 6YF O16 O16 O 0 1 N N N 5.677 17.995 0.003 -0.354 -1.412 1.965 O16 6YF 16 6YF C17 C17 C 0 1 N N N 5.975 18.108 -1.412 0.356 -2.644 2.105 C17 6YF 17 6YF C18 C18 C 0 1 Y N N 6.021 19.766 1.725 -0.541 0.678 0.839 C18 6YF 18 6YF O19 O19 O 0 1 N N N 4.770 20.330 1.487 -1.623 1.001 1.599 O19 6YF 19 6YF C20 C20 C 0 1 Y N N 3.552 19.703 1.685 -2.851 0.646 1.143 C20 6YF 20 6YF C21 C21 C 0 1 Y N N 3.456 18.396 2.184 -3.984 0.956 1.888 C21 6YF 21 6YF C22 C22 C 0 1 Y N N 2.218 17.825 2.407 -5.232 0.597 1.430 C22 6YF 22 6YF C23 C23 C 0 1 Y N N 1.045 18.526 2.139 -5.360 -0.080 0.214 C23 6YF 23 6YF C24 C24 C 0 1 N N N -0.209 17.878 2.349 -6.655 -0.455 -0.267 C24 6YF 24 6YF N25 N25 N 0 1 N N N -1.214 17.313 2.441 -7.684 -0.752 -0.648 N25 6YF 25 6YF C26 C26 C 0 1 Y N N 1.109 19.823 1.623 -4.218 -0.391 -0.533 C26 6YF 26 6YF CL CL CL 0 0 N N N -0.379 20.671 1.271 -4.369 -1.232 -2.044 CL 6YF 27 6YF C28 C28 C 0 1 Y N N 2.355 20.406 1.414 -2.973 -0.023 -0.069 C28 6YF 28 6YF H11C H11C H 0 0 N N N 6.304 23.481 3.616 0.858 3.871 -1.071 H11C 6YF 29 6YF H12C H12C H 0 0 N N N 7.612 22.974 2.494 -0.208 3.120 -2.283 H12C 6YF 30 6YF H13C H13C H 0 0 N N N 5.892 22.778 2.015 -0.768 4.536 -1.360 H13C 6YF 31 6YF H4 H4 H 0 1 N N N 8.860 20.173 3.620 1.388 1.929 -1.642 H4 6YF 32 6YF H6 H6 H 0 1 N N N 10.500 18.714 1.913 2.765 -0.169 -2.442 H6 6YF 33 6YF H14 H14 H 0 1 N N N 8.009 17.232 0.602 1.706 -1.812 0.401 H14 6YF 34 6YF H171 H171 H 0 0 N N N 5.242 17.525 -1.989 -0.108 -3.245 2.887 H171 6YF 35 6YF H172 H172 H 0 0 N N N 5.923 19.164 -1.714 0.327 -3.190 1.162 H172 6YF 36 6YF H173 H173 H 0 0 N N N 6.986 17.720 -1.606 1.393 -2.438 2.374 H173 6YF 37 6YF H21 H21 H 0 1 N N N 4.354 17.834 2.395 -3.885 1.479 2.828 H21 6YF 38 6YF H28 H28 H 0 1 N N N 2.409 21.417 1.037 -2.091 -0.257 -0.646 H28 6YF 39 6YF H22 H22 H 0 1 N N N 2.159 16.819 2.795 -6.110 0.839 2.009 H22 6YF 40 # 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 6YF C1 O2 SING N N 1 6YF O2 C3 SING N N 2 6YF C3 C4 SING Y N 3 6YF C3 C18 DOUB Y N 4 6YF C4 C5 DOUB Y N 5 6YF C5 N6 SING N N 6 6YF C5 C14 SING Y N 7 6YF N6 S7 SING N N 8 6YF S7 O8 DOUB N N 9 6YF S7 O9 DOUB N N 10 6YF S7 C10 SING N N 11 6YF C10 F11 SING N N 12 6YF C10 F12 SING N N 13 6YF C10 F13 SING N N 14 6YF C14 C15 DOUB Y N 15 6YF C15 O16 SING N N 16 6YF C15 C18 SING Y N 17 6YF O16 C17 SING N N 18 6YF C18 O19 SING N N 19 6YF O19 C20 SING N N 20 6YF C20 C21 SING Y N 21 6YF C20 C28 DOUB Y N 22 6YF C21 C22 DOUB Y N 23 6YF C22 C23 SING Y N 24 6YF C23 C24 SING N N 25 6YF C23 C26 DOUB Y N 26 6YF C24 N25 TRIP N N 27 6YF C26 CL SING N N 28 6YF C26 C28 SING Y N 29 6YF C1 H11C SING N N 30 6YF C1 H12C SING N N 31 6YF C1 H13C SING N N 32 6YF C4 H4 SING N N 33 6YF N6 H6 SING N N 34 6YF C14 H14 SING N N 35 6YF C17 H171 SING N N 36 6YF C17 H172 SING N N 37 6YF C17 H173 SING N N 38 6YF C21 H21 SING N N 39 6YF C28 H28 SING N N 40 6YF C22 H22 SING N N 41 # 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 6YF InChI InChI 1.03 "InChI=1S/C16H12ClF3N2O5S/c1-25-13-5-10(22-28(23,24)16(18,19)20)6-14(26-2)15(13)27-11-4-3-9(8-21)12(17)7-11/h3-7,22H,1-2H3" 6YF InChIKey InChI 1.03 LUIIPCXBEHYHFN-UHFFFAOYSA-N 6YF SMILES_CANONICAL CACTVS 3.385 "COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2" 6YF SMILES CACTVS 3.385 "COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2" 6YF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F" 6YF SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F" # 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 6YF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)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 6YF "Create component" 2015-06-18 EBI 6YF "Initial release" 2016-08-03 RCSB #