data_F1A # _chem_comp.id F1A _chem_comp.name 2,4,6-trimethylbenzenesulfonamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 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 2012-11-30 _chem_comp.pdbx_modified_date 2014-09-05 _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 199.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1A _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 3ZDV _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 F1A N N N 0 1 N N N 26.867 3.522 -8.305 2.321 0.235 -1.451 N F1A 1 F1A S S S 0 1 N N N 28.444 3.472 -8.865 1.786 -0.018 0.095 S F1A 2 F1A O1 O1 O 0 1 N N N 29.184 2.689 -7.852 2.170 -1.341 0.442 O1 F1A 3 F1A O2 O2 O 0 1 N N N 28.840 4.861 -9.010 2.173 1.125 0.846 O2 F1A 4 F1A C1 C1 C 0 1 Y N N 28.451 2.678 -10.319 0.024 -0.007 0.046 C1 F1A 5 F1A C2 C2 C 0 1 Y N N 28.643 3.312 -11.635 -0.659 1.194 0.025 C2 F1A 6 F1A C3 C3 C 0 1 Y N N 28.553 2.587 -12.799 -2.041 1.202 -0.014 C3 F1A 7 F1A C4 C4 C 0 1 Y N N 28.334 1.211 -12.800 -2.739 0.009 -0.032 C4 F1A 8 F1A C5 C5 C 0 1 Y N N 28.147 0.538 -11.590 -2.055 -1.192 -0.013 C5 F1A 9 F1A C6 C6 C 0 1 Y N N 28.200 1.230 -10.387 -0.673 -1.200 0.022 C6 F1A 10 F1A C7 C7 C 0 1 N N N 28.907 4.791 -11.772 0.102 2.494 0.046 C7 F1A 11 F1A C9 C9 C 0 1 N N N 27.990 0.433 -9.122 0.072 -2.510 0.038 C9 F1A 12 F1A C8 C8 C 0 1 N N N 28.247 0.397 -14.047 -4.246 0.018 -0.073 C8 F1A 13 F1A HN1 HN1 H 0 1 N N N 26.301 4.041 -8.946 2.874 -0.431 -1.888 HN1 F1A 14 F1A HN2 HN2 H 0 1 N N N 26.512 2.591 -8.226 2.078 1.048 -1.922 HN2 F1A 15 F1A H3 H3 H 0 1 N N N 28.655 3.100 -13.744 -2.575 2.141 -0.029 H3 F1A 16 F1A H71C H71C H 0 0 N N N 29.992 4.973 -11.759 0.436 2.735 -0.963 H71C F1A 17 F1A H72C H72C H 0 0 N N N 28.486 5.152 -12.722 -0.548 3.289 0.413 H72C F1A 18 F1A H73C H73C H 0 0 N N N 28.435 5.327 -10.935 0.966 2.399 0.702 H73C F1A 19 F1A H5 H5 H 0 1 N N N 27.960 -0.526 -11.590 -2.601 -2.124 -0.027 H5 F1A 20 F1A H81C H81C H 0 0 N N N 29.246 0.019 -14.309 -4.581 0.020 -1.111 H81C F1A 21 F1A H82C H82C H 0 0 N N N 27.565 -0.451 -13.884 -4.628 -0.870 0.430 H82C F1A 22 F1A H83C H83C H 0 0 N N N 27.865 1.023 -14.867 -4.617 0.910 0.430 H83C F1A 23 F1A H91C H91C H 0 0 N N N 26.919 0.418 -8.871 0.335 -2.766 1.064 H91C F1A 24 F1A H92C H92C H 0 0 N N N 28.346 -0.597 -9.274 -0.560 -3.293 -0.381 H92C F1A 25 F1A H93C H93C H 0 0 N N N 28.553 0.897 -8.299 0.980 -2.418 -0.558 H93C F1A 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 F1A N S SING N N 1 F1A S O1 DOUB N N 2 F1A S O2 DOUB N N 3 F1A S C1 SING N N 4 F1A C1 C2 SING Y N 5 F1A C1 C6 DOUB Y N 6 F1A C2 C3 DOUB Y N 7 F1A C2 C7 SING N N 8 F1A C3 C4 SING Y N 9 F1A C4 C5 DOUB Y N 10 F1A C4 C8 SING N N 11 F1A C5 C6 SING Y N 12 F1A C6 C9 SING N N 13 F1A N HN1 SING N N 14 F1A N HN2 SING N N 15 F1A C3 H3 SING N N 16 F1A C7 H71C SING N N 17 F1A C7 H72C SING N N 18 F1A C7 H73C SING N N 19 F1A C5 H5 SING N N 20 F1A C8 H81C SING N N 21 F1A C8 H82C SING N N 22 F1A C8 H83C SING N N 23 F1A C9 H91C SING N N 24 F1A C9 H92C SING N N 25 F1A C9 H93C 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 F1A SMILES ACDLabs 12.01 "O=S(=O)(N)c1c(cc(cc1C)C)C" F1A InChI InChI 1.03 "InChI=1S/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)" F1A InChIKey InChI 1.03 YECJUZIGFPJWGQ-UHFFFAOYSA-N F1A SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(c(C)c1)[S](N)(=O)=O" F1A SMILES CACTVS 3.385 "Cc1cc(C)c(c(C)c1)[S](N)(=O)=O" F1A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(c(c1)C)S(=O)(=O)N)C" F1A SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(c(c1)C)S(=O)(=O)N)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 F1A "SYSTEMATIC NAME" ACDLabs 12.01 2,4,6-trimethylbenzenesulfonamide F1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2,4,6-trimethylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1A "Create component" 2012-11-30 EBI F1A "Initial release" 2013-09-18 RCSB F1A "Modify descriptor" 2014-09-05 RCSB #