data_F79 # _chem_comp.id F79 _chem_comp.name "2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 F 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 2007-02-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 382.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F79 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 F79 C1 C1 C 0 1 Y N N 16.361 30.396 16.969 2.921 -1.631 0.608 C1 F79 1 F79 C2 C2 C 0 1 Y N N 17.830 30.180 16.889 2.878 -1.652 2.002 C2 F79 2 F79 C3 C3 C 0 1 Y N N 18.716 31.237 16.369 1.800 -1.079 2.676 C3 F79 3 F79 C4 C4 C 0 1 Y N N 18.123 32.515 15.927 0.764 -0.484 1.955 C4 F79 4 F79 C5 C5 C 0 1 Y N N 16.698 32.690 16.018 0.807 -0.463 0.561 C5 F79 5 F79 C6 C6 C 0 1 Y N N 15.839 31.663 16.523 1.885 -1.036 -0.112 C6 F79 6 F79 C7 C7 C 0 1 N N N 18.938 33.677 15.374 -0.400 0.135 2.657 C7 F79 7 F79 C8 C8 C 0 1 N N N 19.938 34.223 16.391 -1.532 -0.861 2.890 C8 F79 8 F79 O9 O9 O 0 1 N N N 20.148 31.037 16.293 1.753 -1.096 4.039 O9 F79 9 F79 C10 C10 C 0 1 N N N 20.694 30.634 15.002 2.344 0.007 4.720 C10 F79 10 F79 C11 C11 C 0 1 N N N 20.912 29.113 14.890 1.622 0.233 6.036 C11 F79 11 F79 N12 N12 N 0 1 N N N 21.593 28.516 16.026 2.256 1.355 6.765 N12 F79 12 F79 C13 C13 C 0 1 N N N 18.429 28.911 17.326 3.959 -2.272 2.763 C13 F79 13 F79 O14 O14 O 0 1 N N N 18.010 27.840 16.658 4.971 -1.693 3.162 O14 F79 14 F79 O15 O15 O 0 1 N N N 19.247 28.834 18.187 3.732 -3.592 2.997 O15 F79 15 F79 N16 N16 N 0 1 N N N 15.494 29.409 17.453 4.016 -2.212 -0.106 N16 F79 16 F79 S17 S17 S 0 1 N N N 14.807 29.445 18.974 5.065 -1.177 -0.996 S17 F79 17 F79 C18 C18 C 0 1 Y N N 16.188 29.167 20.046 5.533 0.011 0.230 C18 F79 18 F79 O19 O19 O 0 1 N N N 13.939 28.302 19.056 6.265 -1.914 -1.347 O19 F79 19 F79 O20 O20 O 0 1 N N N 14.254 30.754 19.245 4.320 -0.480 -2.027 O20 F79 20 F79 C21 C21 C 0 1 Y N N 16.669 27.835 20.204 6.653 -0.227 1.005 C21 F79 21 F79 C22 C22 C 0 1 Y N N 17.787 27.596 21.038 7.021 0.710 1.971 C22 F79 22 F79 C23 C23 C 0 1 Y N N 18.390 28.696 21.690 6.263 1.867 2.145 C23 F79 23 F79 C24 C24 C 0 1 Y N N 17.919 30.015 21.543 5.136 2.089 1.352 C24 F79 24 F79 C25 C25 C 0 1 Y N N 16.807 30.252 20.711 4.768 1.152 0.386 C25 F79 25 F79 F26 F26 F 0 1 N N N 19.440 28.479 22.469 6.617 2.767 3.072 F26 F79 26 F79 H5 H5 H 0 1 N N N 16.263 33.625 15.695 0.004 -0.002 -0.010 H5 F79 27 F79 H6 H6 H 0 1 N N N 14.775 31.842 16.571 1.908 -1.014 -1.199 H6 F79 28 F79 H71 1H7 H 0 1 N N N 19.494 33.325 14.492 -0.083 0.554 3.625 H71 F79 29 F79 H72 2H7 H 0 1 N N N 18.239 34.488 15.120 -0.784 0.990 2.079 H72 F79 30 F79 H81 1H8 H 0 1 N N N 20.918 34.354 15.909 -1.904 -1.262 1.941 H81 F79 31 F79 H82 2H8 H 0 1 N N N 19.583 35.193 16.770 -2.369 -0.380 3.406 H82 F79 32 F79 H83 3H8 H 0 1 N N N 20.033 33.515 17.227 -1.195 -1.704 3.502 H83 F79 33 F79 H101 1H10 H 0 0 N N N 21.665 31.133 14.866 3.395 -0.235 4.907 H101 F79 34 F79 H102 2H10 H 0 0 N N N 19.966 30.922 14.230 2.290 0.890 4.075 H102 F79 35 F79 H111 1H11 H 0 0 N N N 19.924 28.637 14.801 0.568 0.482 5.873 H111 F79 36 F79 H112 2H11 H 0 0 N N N 21.558 28.951 14.014 1.685 -0.661 6.664 H112 F79 37 F79 H121 1H12 H 0 0 N N N 22.558 28.379 15.802 1.844 2.247 6.662 H121 F79 38 F79 H122 2H12 H 0 0 N N N 21.517 29.124 16.817 3.156 1.196 7.139 H122 F79 39 F79 HO15 HO15 H 0 0 N N N 19.515 27.928 18.289 4.452 -4.018 3.509 HO15 F79 40 F79 HN16 HN16 H 0 0 N N N 14.720 29.412 16.820 4.470 -3.011 0.363 HN16 F79 41 F79 H21 H21 H 0 1 N N N 16.185 27.016 19.692 7.251 -1.125 0.878 H21 F79 42 F79 H22 H22 H 0 1 N N N 18.171 26.596 21.173 7.898 0.537 2.588 H22 F79 43 F79 H24 H24 H 0 1 N N N 18.402 30.831 22.059 4.546 2.990 1.489 H24 F79 44 F79 H25 H25 H 0 1 N N N 16.429 31.255 20.582 3.888 1.335 -0.225 H25 F79 45 # 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 F79 C1 C6 DOUB Y N 1 F79 C1 C2 SING Y N 2 F79 C1 N16 SING N N 3 F79 C2 C3 DOUB Y N 4 F79 C2 C13 SING N N 5 F79 C3 C4 SING Y N 6 F79 C3 O9 SING N N 7 F79 C4 C7 SING N N 8 F79 C4 C5 DOUB Y N 9 F79 C5 C6 SING Y N 10 F79 C5 H5 SING N N 11 F79 C6 H6 SING N N 12 F79 C7 C8 SING N N 13 F79 C7 H71 SING N N 14 F79 C7 H72 SING N N 15 F79 C8 H81 SING N N 16 F79 C8 H82 SING N N 17 F79 C8 H83 SING N N 18 F79 O9 C10 SING N N 19 F79 C10 C11 SING N N 20 F79 C10 H101 SING N N 21 F79 C10 H102 SING N N 22 F79 C11 N12 SING N N 23 F79 C11 H111 SING N N 24 F79 C11 H112 SING N N 25 F79 N12 H121 SING N N 26 F79 N12 H122 SING N N 27 F79 C13 O14 DOUB N N 28 F79 C13 O15 SING N N 29 F79 O15 HO15 SING N N 30 F79 N16 S17 SING N N 31 F79 N16 HN16 SING N N 32 F79 S17 O19 DOUB N N 33 F79 S17 O20 DOUB N N 34 F79 S17 C18 SING N N 35 F79 C18 C21 DOUB Y N 36 F79 C18 C25 SING Y N 37 F79 C21 C22 SING Y N 38 F79 C21 H21 SING N N 39 F79 C22 C23 DOUB Y N 40 F79 C22 H22 SING N N 41 F79 C23 C24 SING Y N 42 F79 C23 F26 SING N N 43 F79 C24 C25 DOUB Y N 44 F79 C24 H24 SING N N 45 F79 C25 H25 SING N N 46 # 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 F79 SMILES ACDLabs 10.04 "Fc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)O)c(OCCN)c(cc2)CC" F79 SMILES_CANONICAL CACTVS 3.341 "CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1OCCN" F79 SMILES CACTVS 3.341 "CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1OCCN" F79 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1ccc(c(c1OCCN)C(=O)O)NS(=O)(=O)c2ccc(cc2)F" F79 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1ccc(c(c1OCCN)C(=O)O)NS(=O)(=O)c2ccc(cc2)F" F79 InChI InChI 1.03 "InChI=1S/C17H19FN2O5S/c1-2-11-3-8-14(15(17(21)22)16(11)25-10-9-19)20-26(23,24)13-6-4-12(18)5-7-13/h3-8,20H,2,9-10,19H2,1H3,(H,21,22)" F79 InChIKey InChI 1.03 YLNWNNUWISTBAA-UHFFFAOYSA-N # 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 F79 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2-aminoethoxy)-3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}benzoic acid" F79 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-aminoethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F79 "Create component" 2007-02-06 EBI F79 "Modify descriptor" 2011-06-04 RCSB #