data_FTC
# 
_chem_comp.id                                    FTC 
_chem_comp.name                                  "N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl F N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-27 
_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                        354.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FTC 
_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        1DTT 
_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 
FTC C1   C1   C  0 1 Y N N -1.907 -34.689 21.888 -0.703 -0.460 -3.864 C1   FTC 1  
FTC N2   N2   N  0 1 Y N N -1.884 -34.892 23.268 0.471  0.147  -3.891 N2   FTC 2  
FTC C3   C3   C  0 1 Y N N -2.837 -34.351 24.127 1.093  0.401  -5.027 C3   FTC 3  
FTC C4   C4   C  0 1 Y N N -3.860 -33.589 23.559 0.529  0.047  -6.238 C4   FTC 4  
FTC C5   C5   C  0 1 Y N N -3.888 -33.371 22.178 -0.706 -0.588 -6.252 C5   FTC 5  
FTC C6   C6   C  0 1 Y N N -2.935 -33.914 21.330 -1.330 -0.845 -5.044 C6   FTC 6  
FTC CL7  CL7  CL 0 0 N N N -5.092 -32.942 24.536 1.354  0.394  -7.725 CL7  FTC 7  
FTC N8   N8   N  0 1 N N N -1.053 -35.264 21.004 -1.321 -0.713 -2.640 N8   FTC 8  
FTC C9   C9   C  0 1 N N N 0.014  -36.040 21.201 -0.773 -0.250 -1.500 C9   FTC 9  
FTC S9   S9   S  0 1 N N N 1.097  -36.331 19.870 0.752  0.526  -1.538 S9   FTC 10 
FTC N10  N10  N  0 1 N N N 0.153  -36.592 22.431 -1.424 -0.399 -0.330 N10  FTC 11 
FTC C11  C11  C  0 1 N N N 1.479  -36.894 23.005 -0.828 0.104  0.909  C11  FTC 12 
FTC C12  C12  C  0 1 N N N 1.356  -37.153 24.538 -1.764 -0.190 2.082  C12  FTC 13 
FTC C13  C13  C  0 1 Y N N 1.514  -35.851 25.328 -1.151 0.327  3.358  C13  FTC 14 
FTC N14  N14  N  0 1 Y N N 2.656  -35.092 25.145 -1.404 1.561  3.749  N14  FTC 15 
FTC C15  C15  C  0 1 Y N N 2.850  -33.864 25.743 -0.891 2.060  4.857  C15  FTC 16 
FTC C16  C16  C  0 1 Y N N 1.856  -33.350 26.578 -0.061 1.302  5.657  C16  FTC 17 
FTC C17  C17  C  0 1 Y N N 0.683  -34.088 26.794 0.232  -0.005 5.281  C17  FTC 18 
FTC C18  C18  C  0 1 Y N N 0.494  -35.345 26.165 -0.324 -0.494 4.100  C18  FTC 19 
FTC O17  O17  O  0 1 N N N -0.255 -33.569 27.667 1.044  -0.783 6.042  O17  FTC 20 
FTC CA   CA   C  0 1 N N N -1.088 -32.588 27.067 1.444  0.009  7.162  CA   FTC 21 
FTC CB   CB   C  0 1 N N N -2.139 -32.144 28.058 2.366  -0.812 8.065  CB   FTC 22 
FTC F18  F18  F  0 1 N N N -0.642 -36.032 26.363 -0.069 -1.757 3.694  F18  FTC 23 
FTC H3   H3   H  0 1 N N N -2.783 -34.519 25.215 2.053  0.896  -5.011 H3   FTC 24 
FTC H5   H5   H  0 1 N N N -4.688 -32.749 21.742 -1.168 -0.875 -7.185 H5   FTC 25 
FTC H6   H6   H  0 1 N N N -2.993 -33.734 20.243 -2.290 -1.338 -5.019 H6   FTC 26 
FTC HN8  HN8  H  0 1 N N N -0.711 -34.491 20.431 -2.146 -1.222 -2.610 HN8  FTC 27 
FTC H10  H10  H  0 1 N N N -0.724 -36.776 22.916 -2.288 -0.839 -0.308 H10  FTC 28 
FTC H111 1H11 H  0 0 N N N 1.977  -37.740 22.478 -0.675 1.180  0.828  H111 FTC 29 
FTC H112 2H11 H  0 0 N N N 2.223  -36.096 22.775 0.130  -0.387 1.077  H112 FTC 30 
FTC H121 1H12 H  0 0 N N N 0.404  -37.675 24.792 -1.918 -1.266 2.164  H121 FTC 31 
FTC H122 2H12 H  0 0 N N N 2.074  -37.933 24.882 -2.723 0.301  1.915  H122 FTC 32 
FTC H15  H15  H  0 1 N N N 3.781  -33.303 25.557 -1.123 3.076  5.142  H15  FTC 33 
FTC H16  H16  H  0 1 N N N 1.996  -32.369 27.062 0.354  1.717  6.563  H16  FTC 34 
FTC HA1  1HA  H  0 1 N N N -0.503 -31.730 26.660 0.562  0.314  7.725  HA1  FTC 35 
FTC HA2  2HA  H  0 1 N N N -1.535 -32.943 26.109 1.974  0.894  6.810  HA2  FTC 36 
FTC HB1  1HB  H  0 1 N N N -2.793 -31.373 27.586 2.672  -0.208 8.919  HB1  FTC 37 
FTC HB2  2HB  H  0 1 N N N -2.724 -33.001 28.464 1.836  -1.697 8.417  HB2  FTC 38 
FTC HB3  3HB  H  0 1 N N N -1.691 -31.788 29.015 3.249  -1.117 7.502  HB3  FTC 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 
FTC C1  N2   DOUB Y N 1  
FTC C1  C6   SING Y N 2  
FTC C1  N8   SING N N 3  
FTC N2  C3   SING Y N 4  
FTC C3  C4   DOUB Y N 5  
FTC C3  H3   SING N N 6  
FTC C4  C5   SING Y N 7  
FTC C4  CL7  SING N N 8  
FTC C5  C6   DOUB Y N 9  
FTC C5  H5   SING N N 10 
FTC C6  H6   SING N N 11 
FTC N8  C9   SING N N 12 
FTC N8  HN8  SING N N 13 
FTC C9  S9   DOUB N N 14 
FTC C9  N10  SING N N 15 
FTC N10 C11  SING N N 16 
FTC N10 H10  SING N N 17 
FTC C11 C12  SING N N 18 
FTC C11 H111 SING N N 19 
FTC C11 H112 SING N N 20 
FTC C12 C13  SING N N 21 
FTC C12 H121 SING N N 22 
FTC C12 H122 SING N N 23 
FTC C13 N14  DOUB Y N 24 
FTC C13 C18  SING Y N 25 
FTC N14 C15  SING Y N 26 
FTC C15 C16  DOUB Y N 27 
FTC C15 H15  SING N N 28 
FTC C16 C17  SING Y N 29 
FTC C16 H16  SING N N 30 
FTC C17 C18  DOUB Y N 31 
FTC C17 O17  SING N N 32 
FTC C18 F18  SING N N 33 
FTC O17 CA   SING N N 34 
FTC CA  CB   SING N N 35 
FTC CA  HA1  SING N N 36 
FTC CA  HA2  SING N N 37 
FTC CB  HB1  SING N N 38 
FTC CB  HB2  SING N N 39 
FTC CB  HB3  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 
FTC SMILES           ACDLabs              10.04 S=C(Nc1ncc(Cl)cc1)NCCc2nccc(OCC)c2F                                                                                                         
FTC InChI            InChI                1.02b InChI=1/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)/f/h19,21H 
FTC InChIKey         InChI                1.02b VEBKSFPYWMOUBR-PXPUHDKACO                                                                                                                   
FTC SMILES_CANONICAL CACTVS               3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F                                                                                                         
FTC SMILES           CACTVS               3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F                                                                                                         
FTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)Cl                                                                                                         
FTC SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)Cl                                                                                                         
# 
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 
FTC "SYSTEMATIC NAME" ACDLabs              10.04 1-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea  
FTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)ethyl]thiourea 
# 
