data_FPT
# 
_chem_comp.id                                    FPT 
_chem_comp.name                                  "N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-26 
_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                        345.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FPT 
_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        1DTQ 
_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 
FPT C1   C1   C 0 1 Y N N 0.238  -37.379 19.032 -0.642 -0.448 -4.059 C1   FPT 1  
FPT N2   N2   N 0 1 Y N N 0.277  -37.401 20.419 0.532  0.165  -4.072 N2   FPT 2  
FPT C3   C3   C 0 1 Y N N -0.744 -36.867 21.179 1.164  0.424  -5.198 C3   FPT 3  
FPT C4   C4   C 0 1 Y N N -1.857 -36.294 20.520 0.602  0.065  -6.424 C4   FPT 4  
FPT C5   C5   C 0 1 Y N N -1.876 -36.255 19.113 -0.643 -0.580 -6.440 C5   FPT 5  
FPT C6   C6   C 0 1 Y N N -0.843 -36.785 18.360 -1.261 -0.834 -5.245 C6   FPT 6  
FPT C7   C7   C 0 1 N N N -3.016 -35.805 21.256 1.287  0.352  -7.649 C7   FPT 7  
FPT N7   N7   N 0 1 N N N -3.972 -35.440 21.814 1.830  0.579  -8.620 N7   FPT 8  
FPT N8   N8   N 0 1 N N N 1.104  -38.074 18.269 -1.267 -0.704 -2.845 N8   FPT 9  
FPT C9   C9   C 0 1 N N N 2.403  -38.236 18.336 -0.729 -0.242 -1.699 C9   FPT 10 
FPT S9   S9   S 0 1 N N N 3.410  -38.221 16.945 0.792  0.540  -1.722 S9   FPT 11 
FPT N10  N10  N 0 1 N N N 2.883  -38.383 19.553 -1.390 -0.395 -0.534 N10  FPT 12 
FPT C11  C11  C 0 1 N N N 2.962  -39.697 20.196 -0.806 0.107  0.711  C11  FPT 13 
FPT C12  C12  C 0 1 N N N 3.781  -39.729 21.500 -1.751 -0.193 1.876  C12  FPT 14 
FPT C13  C13  C 0 1 Y N N 3.714  -38.416 22.253 -1.150 0.324  3.157  C13  FPT 15 
FPT N14  N14  N 0 1 Y N N 4.777  -37.545 22.093 -1.411 1.557  3.548  N14  FPT 16 
FPT C15  C15  C 0 1 Y N N 4.859  -36.333 22.749 -0.908 2.055  4.662  C15  FPT 17 
FPT C16  C16  C 0 1 Y N N 3.837  -35.958 23.624 -0.082 1.298  5.467  C16  FPT 18 
FPT C17  C17  C 0 1 Y N N 2.742  -36.829 23.819 0.218  -0.007 5.091  C17  FPT 19 
FPT C18  C18  C 0 1 Y N N 2.650  -38.069 23.124 -0.326 -0.495 3.905  C18  FPT 20 
FPT O17  O17  O 0 1 N N N 1.812  -36.496 24.803 1.027  -0.783 5.857  O17  FPT 21 
FPT CA   CA   C 0 1 N N N 0.844  -35.518 24.428 1.415  0.008  6.982  CA   FPT 22 
FPT CB   CB   C 0 1 N N N 0.082  -35.056 25.666 2.333  -0.812 7.890  CB   FPT 23 
FPT F18  F18  F 0 1 N N N 1.545  -38.837 23.228 -0.063 -1.756 3.498  F18  FPT 24 
FPT H3   H3   H 0 1 N N N -0.672 -36.897 22.279 2.122  0.921  -5.172 H3   FPT 25 
FPT H5   H5   H 0 1 N N N -2.727 -35.794 18.583 -1.103 -0.870 -7.373 H5   FPT 26 
FPT H6   H6   H 0 1 N N N -0.880 -36.735 17.258 -2.220 -1.330 -5.222 H6   FPT 27 
FPT HN8  HN8  H 0 1 N N N 0.940  -37.729 17.323 -2.091 -1.217 -2.822 HN8  FPT 28 
FPT H10  H10  H 0 1 N N N 3.183  -37.508 19.983 -2.253 -0.839 -0.521 H10  FPT 29 
FPT H111 1H11 H 0 0 N N N 1.938  -40.103 20.372 -0.656 1.184  0.633  H111 FPT 30 
FPT H112 2H11 H 0 0 N N N 3.349  -40.456 19.477 0.152  -0.381 0.885  H112 FPT 31 
FPT H121 1H12 H 0 0 N N N 3.472  -40.581 22.148 -1.901 -1.270 1.953  H121 FPT 32 
FPT H122 2H12 H 0 0 N N N 4.837  -40.027 21.304 -2.710 0.295  1.701  H122 FPT 33 
FPT H15  H15  H 0 1 N N N 5.727  -35.674 22.576 -1.147 3.069  4.947  H15  FPT 34 
FPT H16  H16  H 0 1 N N N 3.893  -34.991 24.151 0.324  1.713  6.377  H16  FPT 35 
FPT HA1  1HA  H 0 1 N N N 1.299  -34.666 23.871 0.528  0.308  7.538  HA1  FPT 36 
FPT HA2  2HA  H 0 1 N N N 0.162  -35.885 23.626 1.945  0.895  6.636  HA2  FPT 37 
FPT HB1  1HB  H 0 1 N N N -0.674 -34.291 25.372 2.629  -0.208 8.748  HB1  FPT 38 
FPT HB2  2HB  H 0 1 N N N -0.373 -35.907 26.222 1.803  -1.699 8.236  HB2  FPT 39 
FPT HB3  3HB  H 0 1 N N N 0.764  -34.688 26.467 3.221  -1.112 7.334  HB3  FPT 40 
# 
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 
FPT C1  N2   DOUB Y N 1  
FPT C1  C6   SING Y N 2  
FPT C1  N8   SING N N 3  
FPT N2  C3   SING Y N 4  
FPT C3  C4   DOUB Y N 5  
FPT C3  H3   SING N N 6  
FPT C4  C5   SING Y N 7  
FPT C4  C7   SING N N 8  
FPT C5  C6   DOUB Y N 9  
FPT C5  H5   SING N N 10 
FPT C6  H6   SING N N 11 
FPT C7  N7   TRIP N N 12 
FPT N8  C9   SING N N 13 
FPT N8  HN8  SING N N 14 
FPT C9  S9   DOUB N N 15 
FPT C9  N10  SING N N 16 
FPT N10 C11  SING N N 17 
FPT N10 H10  SING N N 18 
FPT C11 C12  SING N N 19 
FPT C11 H111 SING N N 20 
FPT C11 H112 SING N N 21 
FPT C12 C13  SING N N 22 
FPT C12 H121 SING N N 23 
FPT C12 H122 SING N N 24 
FPT C13 N14  DOUB Y N 25 
FPT C13 C18  SING Y N 26 
FPT N14 C15  SING Y N 27 
FPT C15 C16  DOUB Y N 28 
FPT C15 H15  SING N N 29 
FPT C16 C17  SING Y N 30 
FPT C16 H16  SING N N 31 
FPT C17 C18  DOUB Y N 32 
FPT C17 O17  SING N N 33 
FPT C18 F18  SING N N 34 
FPT O17 CA   SING N N 35 
FPT CA  CB   SING N N 36 
FPT CA  HA1  SING N N 37 
FPT CA  HA2  SING N N 38 
FPT CB  HB1  SING N N 39 
FPT CB  HB2  SING N N 40 
FPT CB  HB3  SING N N 41 
# 
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 
FPT SMILES           ACDLabs              10.04 S=C(Nc1ncc(C#N)cc1)NCCc2nccc(OCC)c2F                                                                                                          
FPT InChI            InChI                1.02b InChI=1/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)/f/h20,22H 
FPT InChIKey         InChI                1.02b PQSCCWFMTRVFDA-MMRXBHCZCN                                                                                                                     
FPT SMILES_CANONICAL CACTVS               3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F                                                                                                          
FPT SMILES           CACTVS               3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F                                                                                                          
FPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N                                                                                                          
FPT SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#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 
FPT "SYSTEMATIC NAME" ACDLabs              10.04 1-(5-cyanopyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea  
FPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(5-cyanopyridin-2-yl)-3-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)ethyl]thiourea 
# 
