data_F77
# 
_chem_comp.id                                    F77 
_chem_comp.name                                  "3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        337.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F77 
_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 
F77 C1   C1   C 0 1 N N N 19.938 34.140 16.448 2.597  0.251  -2.143 C1   F77 1  
F77 C2   C2   C 0 1 N N N 19.092 33.511 15.324 1.907  -0.999 -1.606 C2   F77 2  
F77 C3   C3   C 0 1 Y N N 18.175 32.403 15.819 1.885  -1.036 -0.112 C3   F77 3  
F77 C4   C4   C 0 1 Y N N 16.776 32.688 16.044 0.807  -0.463 0.561  C4   F77 4  
F77 C5   C5   C 0 1 Y N N 15.879 31.669 16.510 0.764  -0.484 1.955  C5   F77 5  
F77 C6   C6   C 0 1 Y N N 16.349 30.328 16.771 1.800  -1.079 2.676  C6   F77 6  
F77 C7   C7   C 0 1 Y N N 17.754 30.017 16.555 2.878  -1.652 2.002  C7   F77 7  
F77 C8   C8   C 0 1 Y N N 18.661 31.051 16.075 2.921  -1.631 0.608  C8   F77 8  
F77 C9   C9   C 0 1 N N N 20.156 30.719 15.836 4.076  -2.243 -0.121 C9   F77 9  
F77 C10  C10  C 0 1 N N N 18.295 28.665 16.811 3.962  -2.277 2.756  C10  F77 10 
F77 O11  O11  O 0 1 N N N 17.823 27.652 16.071 4.001  -3.461 3.094  O11  F77 11 
F77 O12  O12  O 0 1 N N N 19.099 28.497 17.675 4.954  -1.397 3.056  O12  F77 12 
F77 N13  N13  N 0 1 N N N 15.473 29.343 17.222 1.732  -1.087 4.105  N13  F77 13 
F77 S14  S14  S 0 1 N N N 14.853 29.181 18.726 0.502  -2.017 4.869  S14  F77 14 
F77 O15  O15  O 0 1 N N N 13.954 28.064 18.692 0.822  -2.154 6.278  O15  F77 15 
F77 O16  O16  O 0 1 N N N 14.285 30.476 19.065 -0.807 -1.536 4.471  O16  F77 16 
F77 C17  C17  C 0 1 Y N N 16.193 28.813 19.801 0.738  -3.610 4.133  C17  F77 17 
F77 C18  C18  C 0 1 Y N N 16.684 27.484 19.884 1.598  -4.509 4.736  C18  F77 18 
F77 C19  C19  C 0 1 Y N N 17.769 27.190 20.745 1.785  -5.764 4.157  C19  F77 19 
F77 C20  C20  C 0 1 Y N N 18.334 28.237 21.503 1.107  -6.098 2.984  C20  F77 20 
F77 C21  C21  C 0 1 Y N N 17.856 29.553 21.431 0.244  -5.177 2.391  C21  F77 21 
F77 C22  C22  C 0 1 Y N N 16.776 29.841 20.571 0.057  -3.922 2.971  C22  F77 22 
F77 F23  F23  F 0 1 N N N 19.351 27.974 22.315 1.286  -7.303 2.428  F23  F77 23 
F77 H11  1H1  H 0 1 N N N 20.968 34.290 16.092 2.086  1.159  -1.804 H11  F77 24 
F77 H12  2H1  H 0 1 N N N 19.504 35.110 16.734 2.598  0.251  -3.237 H12  F77 25 
F77 H13  3H1  H 0 1 N N N 19.945 33.469 17.320 3.637  0.304  -1.802 H13  F77 26 
F77 H21A 1H2  H 0 0 N N N 19.775 33.085 14.574 2.415  -1.891 -2.003 H21A F77 27 
F77 H22A 2H2  H 0 0 N N N 18.456 34.305 14.905 0.881  -1.044 -2.003 H22A F77 28 
F77 H4   H4   H 0 1 N N N 16.400 33.683 15.859 -0.005 0.004  0.008  H4   F77 29 
F77 H5   H5   H 0 1 N N N 14.838 31.908 16.668 -0.080 -0.032 2.470  H5   F77 30 
F77 H91  1H9  H 0 1 N N N 20.346 30.640 14.755 4.849  -2.553 0.590  H91  F77 31 
F77 H92  2H9  H 0 1 N N N 20.781 31.518 16.261 3.757  -3.117 -0.699 H92  F77 32 
F77 H93  3H9  H 0 1 N N N 20.401 29.763 16.322 4.515  -1.531 -0.830 H93  F77 33 
F77 HO12 HO12 H 0 0 N N N 19.319 27.574 17.728 5.687  -1.808 3.562  HO12 F77 34 
F77 HN13 HN13 H 0 0 N N N 14.667 29.454 16.640 2.644  -1.072 4.587  HN13 F77 35 
F77 H18  H18  H 0 1 N N N 16.232 26.701 19.293 2.131  -4.260 5.650  H18  F77 36 
F77 H19  H19  H 0 1 N N N 18.156 26.185 20.820 2.457  -6.481 4.618  H19  F77 37 
F77 H21  H21  H 0 1 N N N 18.308 30.334 22.025 -0.283 -5.437 1.477  H21  F77 38 
F77 H22  H22  H 0 1 N N N 16.395 30.849 20.502 -0.618 -3.212 2.500  H22  F77 39 
# 
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 
F77 C1  C2   SING N N 1  
F77 C1  H11  SING N N 2  
F77 C1  H12  SING N N 3  
F77 C1  H13  SING N N 4  
F77 C2  C3   SING N N 5  
F77 C2  H21A SING N N 6  
F77 C2  H22A SING N N 7  
F77 C3  C4   DOUB Y N 8  
F77 C3  C8   SING Y N 9  
F77 C4  C5   SING Y N 10 
F77 C4  H4   SING N N 11 
F77 C5  C6   DOUB Y N 12 
F77 C5  H5   SING N N 13 
F77 C6  C7   SING Y N 14 
F77 C6  N13  SING N N 15 
F77 C7  C8   DOUB Y N 16 
F77 C7  C10  SING N N 17 
F77 C8  C9   SING N N 18 
F77 C9  H91  SING N N 19 
F77 C9  H92  SING N N 20 
F77 C9  H93  SING N N 21 
F77 C10 O11  DOUB N N 22 
F77 C10 O12  SING N N 23 
F77 O12 HO12 SING N N 24 
F77 N13 S14  SING N N 25 
F77 N13 HN13 SING N N 26 
F77 S14 O15  DOUB N N 27 
F77 S14 O16  DOUB N N 28 
F77 S14 C17  SING N N 29 
F77 C17 C18  DOUB Y N 30 
F77 C17 C22  SING Y N 31 
F77 C18 C19  SING Y N 32 
F77 C18 H18  SING N N 33 
F77 C19 C20  DOUB Y N 34 
F77 C19 H19  SING N N 35 
F77 C20 C21  SING Y N 36 
F77 C20 F23  SING N N 37 
F77 C21 C22  DOUB Y N 38 
F77 C21 H21  SING N N 39 
F77 C22 H22  SING N N 40 
# 
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 
F77 SMILES           ACDLabs              10.04 O=S(=O)(Nc1ccc(c(c1C(=O)O)C)CC)c2ccc(F)cc2                                                                                 
F77 InChI            InChI                1.02b InChI=1/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)/f/h19H 
F77 InChIKey         InChI                1.02b MGUQWAOYPINSIT-LILDFLRNCB                                                                                                  
F77 SMILES_CANONICAL CACTVS               3.341 CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1C                                                                               
F77 SMILES           CACTVS               3.341 CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1C                                                                               
F77 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c2ccc(cc2)F                                                                                 
F77 SMILES           "OpenEye OEToolkits" 1.5.0 CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c2ccc(cc2)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 
F77 "SYSTEMATIC NAME" ACDLabs              10.04 "3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}-2-methylbenzoic acid" 
F77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methyl-benzoic acid"  
# 
