data_V50 # _chem_comp.id V50 _chem_comp.name "4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 F4 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-06 _chem_comp.pdbx_modified_date 2013-04-05 _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 367.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V50 _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 4HT0 _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 V50 F13 F13 F 0 1 N N N -2.858 1.546 16.530 2.238 -0.057 -2.372 F13 V50 1 V50 C4 C4 C 0 1 Y N N -3.570 2.473 15.934 1.616 -0.371 -1.215 C4 V50 2 V50 C5 C5 C 0 1 Y N N -4.969 2.280 15.945 2.251 -0.146 -0.005 C5 V50 3 V50 S7 S7 S 0 1 N N N -5.833 0.975 16.828 3.870 0.549 0.023 S7 V50 4 V50 O9 O9 O 0 1 N N N -5.266 0.713 18.108 4.453 0.257 -1.240 O9 V50 5 V50 N23 N23 N 0 1 N N N -5.371 -0.326 16.004 3.696 2.194 0.088 N23 V50 6 V50 O8 O8 O 0 1 N N N -7.259 0.794 16.486 4.453 0.157 1.258 O8 V50 7 V50 C6 C6 C 0 1 Y N N -5.676 3.280 15.278 1.615 -0.466 1.183 C6 V50 8 V50 F11 F11 F 0 1 N N N -6.992 3.162 15.322 2.238 -0.245 2.362 F11 V50 9 V50 C1 C1 C 0 1 Y N N -5.067 4.374 14.600 0.343 -1.012 1.164 C1 V50 10 V50 F10 F10 F 0 1 N N N -5.839 5.277 13.968 -0.274 -1.329 2.323 F10 V50 11 V50 C3 C3 C 0 1 Y N N -2.905 3.554 15.260 0.341 -0.911 -1.240 C3 V50 12 V50 F12 F12 F 0 1 N N N -1.520 3.721 15.191 -0.278 -1.131 -2.421 F12 V50 13 V50 C2 C2 C 0 1 Y N N -3.654 4.539 14.620 -0.296 -1.239 -0.049 C2 V50 14 V50 S14 S14 S 0 1 N N N -2.701 5.794 13.764 -1.915 -1.934 -0.077 S14 V50 15 V50 C15 C15 C 0 1 Y N N -2.093 7.517 13.780 -2.882 -0.462 -0.019 C15 V50 16 V50 N20 N20 N 0 1 Y N N -2.513 8.184 12.661 -2.269 0.713 0.023 N20 V50 17 V50 C19 C19 C 0 1 Y N N -2.142 9.490 12.478 -2.964 1.837 0.067 C19 V50 18 V50 C21 C21 C 0 1 N N N -2.693 10.202 11.267 -2.260 3.168 0.113 C21 V50 19 V50 C18 C18 C 0 1 Y N N -1.333 10.202 13.324 -4.349 1.776 0.070 C18 V50 20 V50 C17 C17 C 0 1 Y N N -0.896 9.435 14.388 -4.958 0.531 0.026 C17 V50 21 V50 N16 N16 N 0 1 Y N N -1.223 8.116 14.655 -4.204 -0.555 -0.023 N16 V50 22 V50 C22 C22 C 0 1 N N N 0.028 10.198 15.315 -6.460 0.416 0.028 C22 V50 23 V50 H1 H1 H 0 1 N N N -5.792 -1.141 16.403 2.809 2.588 0.104 H1 V50 24 V50 H2 H2 H 0 1 N N N -5.658 -0.236 15.050 4.480 2.765 0.111 H2 V50 25 V50 H3 H3 H 0 1 N N N -3.338 9.515 10.699 -2.094 3.527 -0.903 H3 V50 26 V50 H4 H4 H 0 1 N N N -3.281 11.074 11.590 -2.875 3.886 0.656 H4 V50 27 V50 H5 H5 H 0 1 N N N -1.862 10.536 10.629 -1.301 3.055 0.619 H5 V50 28 V50 H6 H6 H 0 1 N N N -1.068 11.239 13.177 -4.941 2.678 0.106 H6 V50 29 V50 H7 H7 H 0 1 N N N 0.339 9.544 16.143 -6.827 0.426 -0.999 H7 V50 30 V50 H8 H8 H 0 1 N N N 0.916 10.529 14.756 -6.753 -0.518 0.509 H8 V50 31 V50 H9 H9 H 0 1 N N N -0.500 11.075 15.718 -6.888 1.256 0.575 H9 V50 32 # 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 V50 C21 C19 SING N N 1 V50 C19 N20 DOUB Y N 2 V50 C19 C18 SING Y N 3 V50 N20 C15 SING Y N 4 V50 C18 C17 DOUB Y N 5 V50 S14 C15 SING N N 6 V50 S14 C2 SING N N 7 V50 C15 N16 DOUB Y N 8 V50 F10 C1 SING N N 9 V50 C17 N16 SING Y N 10 V50 C17 C22 SING N N 11 V50 C1 C2 DOUB Y N 12 V50 C1 C6 SING Y N 13 V50 C2 C3 SING Y N 14 V50 F12 C3 SING N N 15 V50 C3 C4 DOUB Y N 16 V50 C6 F11 SING N N 17 V50 C6 C5 DOUB Y N 18 V50 C4 C5 SING Y N 19 V50 C4 F13 SING N N 20 V50 C5 S7 SING N N 21 V50 N23 S7 SING N N 22 V50 O8 S7 DOUB N N 23 V50 S7 O9 DOUB N N 24 V50 N23 H1 SING N N 25 V50 N23 H2 SING N N 26 V50 C21 H3 SING N N 27 V50 C21 H4 SING N N 28 V50 C21 H5 SING N N 29 V50 C18 H6 SING N N 30 V50 C22 H7 SING N N 31 V50 C22 H8 SING N N 32 V50 C22 H9 SING N N 33 # 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 V50 SMILES ACDLabs 12.01 "O=S(=O)(N)c2c(F)c(F)c(Sc1nc(cc(n1)C)C)c(F)c2F" V50 InChI InChI 1.03 "InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)" V50 InChIKey InChI 1.03 PKQIZTGHFBCYEN-UHFFFAOYSA-N V50 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1" V50 SMILES CACTVS 3.370 "Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1" V50 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C" V50 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C" # 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 V50 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,3,5,6-tetrafluorobenzenesulfonamide" V50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrakis(fluoranyl)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 V50 "Create component" 2012-11-06 RCSB V50 "Modify name" 2012-11-07 RCSB V50 "Initial release" 2013-04-10 RCSB #