data_NFL
# 
_chem_comp.id                                    NFL 
_chem_comp.name                                  "2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        282.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NFL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TD7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
NFL F3  F3  F 0 1 N N N 9.637  10.869 6.725  -0.298 -0.069 -5.086 F3  NFL 1  
NFL C15 C15 C 0 1 N N N 10.936 11.092 6.926  0.525  -0.306 -3.980 C15 NFL 2  
NFL F1  F1  F 0 1 N N N 11.569 9.937  6.729  1.710  0.424  -4.116 F1  NFL 3  
NFL F2  F2  F 0 1 N N N 11.237 11.425 8.180  0.825  -1.671 -3.906 F2  NFL 4  
NFL C9  C9  C 0 1 Y N N 11.515 11.989 5.852  -0.187 0.120  -2.723 C9  NFL 5  
NFL C10 C10 C 0 1 Y N N 10.796 12.507 4.743  0.436  -0.014 -1.497 C10 NFL 6  
NFL C11 C11 C 0 1 Y N N 11.449 13.295 3.763  -0.223 0.374  -0.338 C11 NFL 7  
NFL C12 C12 C 0 1 Y N N 12.815 13.512 3.932  -1.504 0.907  -0.417 C12 NFL 8  
NFL C13 C13 C 0 1 Y N N 13.520 12.986 5.011  -2.119 1.043  -1.646 C13 NFL 9  
NFL C14 C14 C 0 1 Y N N 12.876 12.224 5.967  -1.461 0.651  -2.797 C14 NFL 10 
NFL N2  N2  N 0 1 N N N 10.908 13.896 2.633  0.402  0.234  0.903  N2  NFL 11 
NFL C1  C1  C 0 1 Y N N 9.624  13.924 2.113  -0.349 -0.060 2.027  C1  NFL 12 
NFL N1  N1  N 0 1 Y N N 8.618  13.288 2.756  -1.639 -0.331 1.904  N1  NFL 13 
NFL C2  C2  C 0 1 Y N N 9.260  14.654 0.830  0.263  -0.081 3.292  C2  NFL 14 
NFL C6  C6  C 0 1 N N N 10.227 15.437 -0.059 1.699  0.213  3.435  C6  NFL 15 
NFL O8  O8  O 0 1 N N N 11.418 15.537 0.214  2.299  0.078  4.634  O8  NFL 16 
NFL O7  O7  O 0 1 N N N 9.834  15.990 -1.089 2.343  0.578  2.471  O7  NFL 17 
NFL C3  C3  C 0 1 Y N N 7.928  14.603 0.402  -0.517 -0.383 4.414  C3  NFL 18 
NFL C4  C4  C 0 1 Y N N 6.980  13.911 1.145  -1.861 -0.652 4.226  C4  NFL 19 
NFL C5  C5  C 0 1 Y N N 7.353  13.268 2.312  -2.391 -0.617 2.948  C5  NFL 20 
NFL H10 H10 H 0 1 N N N 9.718  12.295 4.642  1.431  -0.428 -1.440 H10 NFL 21 
NFL H12 H12 H 0 1 N N N 13.356 14.120 3.187  -2.018 1.213  0.481  H12 NFL 22 
NFL H13 H13 H 0 1 N N N 14.602 13.175 5.110  -3.114 1.457  -1.707 H13 NFL 23 
NFL H14 H14 H 0 1 N N N 13.444 11.807 6.815  -1.944 0.759  -3.757 H14 NFL 24 
NFL HN2 HN2 H 0 1 N N N 11.483 13.551 1.865  1.363  0.344  0.977  HN2 NFL 25 
NFL HO8 HO8 H 0 1 N N N 12.019 16.023 -0.338 3.242  0.271  4.728  HO8 NFL 26 
NFL H3  H3  H 0 1 N N N 7.623  15.112 -0.528 -0.081 -0.405 5.402  H3  NFL 27 
NFL H4  H4  H 0 1 N N N 5.930  13.872 0.808  -2.491 -0.889 5.070  H4  NFL 28 
NFL H5  H5  H 0 1 N N N 6.611  12.716 2.914  -3.440 -0.827 2.804  H5  NFL 29 
# 
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 
NFL F3  C15 SING N N 1  
NFL C15 F1  SING N N 2  
NFL C15 F2  SING N N 3  
NFL C15 C9  SING N N 4  
NFL C9  C10 DOUB Y N 5  
NFL C9  C14 SING Y N 6  
NFL C10 C11 SING Y N 7  
NFL C10 H10 SING N N 8  
NFL C11 C12 DOUB Y N 9  
NFL C11 N2  SING N N 10 
NFL C12 C13 SING Y N 11 
NFL C12 H12 SING N N 12 
NFL C13 C14 DOUB Y N 13 
NFL C13 H13 SING N N 14 
NFL C14 H14 SING N N 15 
NFL N2  C1  SING N N 16 
NFL N2  HN2 SING N N 17 
NFL C1  N1  DOUB Y N 18 
NFL C1  C2  SING Y N 19 
NFL N1  C5  SING Y N 20 
NFL C2  C6  SING N N 21 
NFL C2  C3  DOUB Y N 22 
NFL C6  O8  SING N N 23 
NFL C6  O7  DOUB N N 24 
NFL O8  HO8 SING N N 25 
NFL C3  C4  SING Y N 26 
NFL C3  H3  SING N N 27 
NFL C4  C5  DOUB Y N 28 
NFL C4  H4  SING N N 29 
NFL C5  H5  SING N N 30 
# 
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 
NFL SMILES           ACDLabs              10.04 FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O                                                                               
NFL InChI            InChI                1.02b InChI=1/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/f/h18-19H 
NFL InChIKey         InChI                1.02b JZFPYUNJRRFVQU-VEWCPZSHCT                                                                                       
NFL SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F                                                                               
NFL SMILES           CACTVS               3.341 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F                                                                               
NFL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F                                                                           
NFL SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(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 
NFL "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid" 
NFL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid" 
# 
