data_V49 # _chem_comp.id V49 _chem_comp.name "4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H6 F4 N2 O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2017-08-11 _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 394.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V49 _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 5LLH _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 V49 F14 F1 F 0 1 N N N -3.972 0.342 14.532 2.585 0.111 2.369 F14 V49 1 V49 C4 C1 C 0 1 Y N N -4.552 1.561 14.578 2.020 -0.270 1.202 C4 V49 2 V49 C5 C2 C 0 1 Y N N -5.412 1.974 15.607 2.605 0.091 0.000 C5 V49 3 V49 S7 S1 S 0 1 N N N -5.875 0.872 16.933 4.086 1.046 -0.005 S7 V49 4 V49 O9 O1 O 0 1 N N N -5.350 1.210 18.299 4.123 1.735 1.237 O9 V49 5 V49 N10 N1 N 0 1 N N N -5.345 -0.770 16.568 5.355 -0.017 0.012 N10 V49 6 V49 O8 O2 O 0 1 N N N -7.415 1.000 16.911 4.133 1.707 -1.262 O8 V49 7 V49 C6 C3 C 0 1 Y N N -6.012 3.236 15.555 2.029 -0.298 -1.197 C6 V49 8 V49 F12 F2 F 0 1 N N N -6.836 3.659 16.536 2.603 0.056 -2.368 F12 V49 9 V49 C1 C4 C 0 1 Y N N -5.705 4.107 14.528 0.866 -1.049 -1.196 C1 V49 10 V49 F11 F3 F 0 1 N N N -6.257 5.325 14.585 0.305 -1.428 -2.365 F11 V49 11 V49 C3 C5 C 0 1 Y N N -4.259 2.478 13.557 0.860 -1.026 1.210 C3 V49 12 V49 F13 F4 F 0 1 N N N -3.459 2.143 12.561 0.292 -1.383 2.383 F13 V49 13 V49 C2 C6 C 0 1 Y N N -4.840 3.722 13.505 0.276 -1.413 0.009 C2 V49 14 V49 S15 S2 S 0 1 N N N -4.328 4.718 12.064 -1.200 -2.375 0.014 S15 V49 15 V49 C16 C7 C 0 1 Y N N -3.341 5.924 12.867 -2.404 -1.088 0.007 C16 V49 16 V49 N20 N2 N 0 1 Y N N -2.875 6.969 12.135 -2.134 0.173 -0.006 N20 V49 17 V49 C19 C8 C 0 1 Y N N -2.146 7.783 12.949 -3.166 1.039 -0.010 C19 V49 18 V49 C21 C9 C 0 1 Y N N -1.589 8.972 12.478 -3.136 2.449 -0.024 C21 V49 19 V49 C22 C10 C 0 1 Y N N -0.844 9.745 13.417 -4.304 3.170 -0.026 C22 V49 20 V49 C23 C11 C 0 1 Y N N -0.711 9.307 14.781 -5.531 2.524 -0.016 C23 V49 21 V49 C24 C12 C 0 1 Y N N -1.327 8.123 15.224 -5.585 1.148 -0.003 C24 V49 22 V49 C18 C13 C 0 1 Y N N -2.044 7.378 14.301 -4.411 0.401 -0.001 C18 V49 23 V49 S17 S3 S 0 1 Y N N -2.858 5.938 14.472 -4.143 -1.341 0.008 S17 V49 24 V49 H1 H1 H 0 1 N N N -5.608 -1.380 17.316 5.188 -0.973 0.022 H1 V49 25 V49 H2 H2 H 0 1 N N N -5.775 -1.078 15.719 6.266 0.315 0.012 H2 V49 26 V49 H3 H3 H 0 1 N N N -1.715 9.291 11.454 -2.187 2.965 -0.032 H3 V49 27 V49 H4 H4 H 0 1 N N N -0.376 10.666 13.102 -4.267 4.249 -0.036 H4 V49 28 V49 H5 H5 H 0 1 N N N -0.130 9.896 15.475 -6.445 3.101 -0.017 H5 V49 29 V49 H6 H6 H 0 1 N N N -1.244 7.804 16.252 -6.542 0.647 0.005 H6 V49 30 # 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 V49 S15 C16 SING N N 1 V49 S15 C2 SING N N 2 V49 N20 C16 DOUB Y N 3 V49 N20 C19 SING Y N 4 V49 C21 C19 DOUB Y N 5 V49 C21 C22 SING Y N 6 V49 F13 C3 SING N N 7 V49 C16 S17 SING Y N 8 V49 C19 C18 SING Y N 9 V49 C22 C23 DOUB Y N 10 V49 C2 C3 DOUB Y N 11 V49 C2 C1 SING Y N 12 V49 C3 C4 SING Y N 13 V49 C18 S17 SING Y N 14 V49 C18 C24 DOUB Y N 15 V49 C1 F11 SING N N 16 V49 C1 C6 DOUB Y N 17 V49 F14 C4 SING N N 18 V49 C4 C5 DOUB Y N 19 V49 C23 C24 SING Y N 20 V49 C6 C5 SING Y N 21 V49 C6 F12 SING N N 22 V49 C5 S7 SING N N 23 V49 N10 S7 SING N N 24 V49 O8 S7 DOUB N N 25 V49 S7 O9 DOUB N N 26 V49 N10 H1 SING N N 27 V49 N10 H2 SING N N 28 V49 C21 H3 SING N N 29 V49 C22 H4 SING N N 30 V49 C23 H5 SING N N 31 V49 C24 H6 SING N N 32 # 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 V49 InChI InChI 1.03 "InChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21)" V49 InChIKey InChI 1.03 YVWIZEXTHJMGAV-UHFFFAOYSA-N V49 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c(F)c1F" V49 SMILES CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c(F)c1F" V49 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)nc(s2)Sc3c(c(c(c(c3F)F)S(=O)(=O)N)F)F" V49 SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)nc(s2)Sc3c(c(c(c(c3F)F)S(=O)(=O)N)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 V49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-(1,3-benzothiazol-2-ylsulfanyl)-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 V49 "Create component" 2016-07-27 EBI V49 "Initial release" 2017-08-16 RCSB #