data_L1Q # _chem_comp.id L1Q _chem_comp.name "2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 F4 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-13 _chem_comp.pdbx_modified_date 2020-04-10 _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 271.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L1Q _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 6S9G _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 L1Q C4 C1 C 0 1 Y N N 16.658 3.420 13.854 -1.072 1.198 0.264 C4 L1Q 1 L1Q C5 C2 C 0 1 Y N N 16.338 2.357 14.669 0.303 1.199 0.081 C5 L1Q 2 L1Q C6 C3 C 0 1 Y N N 15.579 2.537 15.817 0.989 0.000 -0.009 C6 L1Q 3 L1Q C7 C4 C 0 1 Y N N 15.151 3.835 16.081 0.304 -1.198 0.084 C7 L1Q 4 L1Q C8 C5 C 0 1 Y N N 15.477 4.884 15.248 -1.071 -1.199 0.267 C8 L1Q 5 L1Q N N1 N 0 1 N N N 15.640 -0.162 16.375 3.431 0.003 1.260 N L1Q 6 L1Q C C6 C 0 1 N N N 19.129 5.818 13.731 -5.464 -0.003 -0.604 C L1Q 7 L1Q O O1 O 0 1 N N N 15.753 1.551 18.170 3.062 -1.250 -0.834 O L1Q 8 L1Q C1 C7 C 0 1 N N N 17.856 6.623 13.770 -3.947 -0.003 -0.806 C1 L1Q 9 L1Q C2 C8 C 0 1 N N N 16.648 5.874 13.234 -3.251 -0.001 0.556 C2 L1Q 10 L1Q C3 C9 C 0 1 Y N N 16.243 4.713 14.111 -1.757 -0.000 0.357 C3 L1Q 11 L1Q F F1 F 0 1 N N N 17.433 3.181 12.781 -1.741 2.368 0.358 F L1Q 12 L1Q F1 F2 F 0 1 N N N 16.753 1.138 14.283 0.972 2.369 -0.010 F1 L1Q 13 L1Q F2 F3 F 0 1 N N N 14.375 4.093 17.143 0.974 -2.368 -0.005 F2 L1Q 14 L1Q F3 F4 F 0 1 N N N 15.047 6.119 15.576 -1.740 -2.369 0.357 F3 L1Q 15 L1Q O1 O2 O 0 1 N N N 13.657 1.243 16.877 3.060 1.250 -0.837 O1 L1Q 16 L1Q S S1 S 0 1 N N N 15.102 1.223 16.939 2.735 0.001 -0.243 S L1Q 17 L1Q H1 H1 H 0 1 N N N 15.377 -0.900 16.996 4.295 -0.416 1.396 H1 L1Q 18 L1Q H2 H2 H 0 1 N N N 15.245 -0.330 15.472 2.974 0.424 2.006 H2 L1Q 19 L1Q H3 H3 H 0 1 N N N 19.957 6.421 14.132 -5.755 -0.892 -0.045 H3 L1Q 20 L1Q H4 H4 H 0 1 N N N 19.008 4.910 14.340 -5.756 0.887 -0.047 H4 L1Q 21 L1Q H5 H5 H 0 1 N N N 19.352 5.535 12.692 -5.960 -0.004 -1.574 H5 L1Q 22 L1Q H6 H6 H 0 1 N N N 17.999 7.530 13.165 -3.655 -0.893 -1.362 H6 L1Q 23 L1Q H7 H7 H 0 1 N N N 17.655 6.906 14.814 -3.655 0.887 -1.364 H7 L1Q 24 L1Q H8 H8 H 0 1 N N N 15.802 6.574 13.165 -3.543 0.890 1.113 H8 L1Q 25 L1Q H9 H9 H 0 1 N N N 16.889 5.490 12.232 -3.543 -0.890 1.115 H9 L1Q 26 # # 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 L1Q F C4 SING N N 1 L1Q C2 C1 SING N N 2 L1Q C2 C3 SING N N 3 L1Q C C1 SING N N 4 L1Q C4 C3 DOUB Y N 5 L1Q C4 C5 SING Y N 6 L1Q C3 C8 SING Y N 7 L1Q F1 C5 SING N N 8 L1Q C5 C6 DOUB Y N 9 L1Q C8 F3 SING N N 10 L1Q C8 C7 DOUB Y N 11 L1Q C6 C7 SING Y N 12 L1Q C6 S SING N N 13 L1Q C7 F2 SING N N 14 L1Q N S SING N N 15 L1Q O1 S DOUB N N 16 L1Q S O DOUB N N 17 L1Q N H1 SING N N 18 L1Q N H2 SING N N 19 L1Q C H3 SING N N 20 L1Q C H4 SING N N 21 L1Q C H5 SING N N 22 L1Q C1 H6 SING N N 23 L1Q C1 H7 SING N N 24 L1Q C2 H8 SING N N 25 L1Q C2 H9 SING N N 26 # # 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 L1Q InChI InChI 1.03 "InChI=1S/C9H9F4NO2S/c1-2-3-4-5(10)7(12)9(17(14,15)16)8(13)6(4)11/h2-3H2,1H3,(H2,14,15,16)" L1Q InChIKey InChI 1.03 QCRSPYSAXKPYLP-UHFFFAOYSA-N L1Q SMILES_CANONICAL CACTVS 3.385 "CCCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O" L1Q SMILES CACTVS 3.385 "CCCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O" L1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F" L1Q SMILES "OpenEye OEToolkits" 2.0.7 "CCCc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F" # _pdbx_chem_comp_identifier.comp_id L1Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2,3,5,6-tetrakis(fluoranyl)-4-propyl-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 L1Q "Create component" 2019-07-13 EBI L1Q "Initial release" 2020-04-15 RCSB ##