data_PC0
# 
_chem_comp.id                                    PC0 
_chem_comp.name                                  1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 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                     2006-07-17 
_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                        334.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC0 
_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        2HNZ 
_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 
PC0 C1   C1   C 0 1 Y N N -0.218 -36.820 19.147 4.365  -0.429 0.432  C1   PC0 1  
PC0 N2   N2   N 0 1 Y N N -0.079 -36.942 20.510 4.346  0.686  -0.281 N2   PC0 2  
PC0 C3   C3   C 0 1 Y N N -1.063 -36.490 21.374 5.457  1.320  -0.604 C3   PC0 3  
PC0 C4   C4   C 0 1 Y N N -2.234 -35.888 20.866 6.689  0.832  -0.216 C4   PC0 4  
PC0 C5   C5   C 0 1 Y N N -2.392 -35.754 19.478 6.753  -0.338 0.528  C5   PC0 5  
PC0 C6   C6   C 0 1 Y N N -1.382 -36.218 18.620 5.570  -0.977 0.857  C6   PC0 6  
PC0 CL7  CL7  C 0 1 N N N -3.462 -35.324 21.927 7.951  1.562  -0.598 CL7  PC0 7  
PC0 N8   N8   N 0 1 N N N 0.721  -37.257 18.281 3.167  -1.062 0.756  N8   PC0 8  
PC0 C9   C9   C 0 1 N N N 1.888  -37.864 18.512 2.003  -0.596 0.260  C9   PC0 9  
PC0 S9   S9   S 0 1 N N N 3.099  -37.866 17.272 1.980  0.852  -0.653 S9   PC0 10 
PC0 N10  N10  N 0 1 N N N 2.034  -38.445 19.703 0.858  -1.271 0.483  N10  PC0 11 
PC0 C11  C11  C 0 1 N N N 3.248  -39.161 20.035 -0.407 -0.765 -0.056 C11  PC0 12 
PC0 C12  C12  C 0 1 N N N 3.292  -39.470 21.508 -1.544 -1.710 0.338  C12  PC0 13 
PC0 C13  C13  C 0 1 Y N N 3.401  -38.173 22.274 -2.845 -1.190 -0.216 C13  PC0 14 
PC0 N14  N14  N 0 1 Y N N 4.575  -37.425 22.198 -3.239 -1.568 -1.418 N14  PC0 15 
PC0 C15  C15  C 0 1 Y N N 4.730  -36.241 22.892 -4.370 -1.140 -1.947 C15  PC0 16 
PC0 C16  C16  C 0 1 Y N N 3.677  -35.766 23.704 -5.191 -0.271 -1.256 C16  PC0 17 
PC0 C17  C17  C 0 1 Y N N 2.472  -36.507 23.804 -4.812 0.153  0.014  C17  PC0 18 
PC0 C18  C18  C 0 1 Y N N 2.325  -37.722 23.077 -3.608 -0.317 0.536  C18  PC0 19 
PC0 O17  O17  O 0 1 N N N 1.438  -36.103 24.661 -5.593 1.007  0.725  O17  PC0 20 
PC0 CA   CA   C 0 1 N N N 0.800  -34.860 24.442 -6.734 1.295  -0.086 CA   PC0 21 
PC0 CB   CB   C 0 1 N N N -0.097 -34.601 25.648 -7.660 2.257  0.660  CB   PC0 22 
PC0 F18  F18  F 0 1 N N N 1.191  -38.426 23.146 -3.197 0.066  1.765  F18  PC0 23 
PC0 H3   H3   H 0 1 N N N -0.933 -36.599 22.441 5.402  2.230  -1.183 H3   PC0 24 
PC0 H5   H5   H 0 1 N N N -3.283 -35.298 19.073 7.704  -0.740 0.844  H5   PC0 25 
PC0 H6   H6   H 0 1 N N N -1.496 -36.114 17.551 5.583  -1.889 1.435  H6   PC0 26 
PC0 HL71 1HL7 H 0 0 N N N -4.286 -36.052 21.954 8.310  1.189  -1.557 HL71 PC0 27 
PC0 HL72 2HL7 H 0 0 N N N -3.840 -34.355 21.568 7.744  2.629  -0.677 HL72 PC0 28 
PC0 HL73 3HL7 H 0 0 N N N -3.047 -35.203 22.938 8.711  1.395  0.165  HL73 PC0 29 
PC0 HN8  HN8  H 0 1 N N N 0.510  -37.102 17.316 3.170  -1.838 1.338  HN8  PC0 30 
PC0 HN10 HN10 H 0 0 N N N 1.296  -38.386 20.375 0.871  -2.091 1.000  HN10 PC0 31 
PC0 H111 1H11 H 0 0 N N N 4.114  -38.533 19.777 -0.342 -0.708 -1.143 H111 PC0 32 
PC0 H112 2H11 H 0 0 N N N 3.277  -40.103 19.468 -0.603 0.228  0.349  H112 PC0 33 
PC0 H121 1H12 H 0 0 N N N 4.160  -40.109 21.730 -1.609 -1.767 1.425  H121 PC0 34 
PC0 H122 2H12 H 0 0 N N N 2.374  -39.999 21.803 -1.348 -2.703 -0.066 H122 PC0 35 
PC0 H15  H15  H 0 1 N N N 5.651  -35.682 22.814 -4.657 -1.474 -2.933 H15  PC0 36 
PC0 H16  H16  H 0 1 N N N 3.789  -34.840 24.248 -6.115 0.074  -1.696 H16  PC0 37 
PC0 HA1  1HA  H 0 1 N N N 0.211  -34.880 23.513 -7.269 0.370  -0.302 HA1  PC0 38 
PC0 HA2  2HA  H 0 1 N N N 1.548  -34.059 24.343 -6.409 1.753  -1.020 HA2  PC0 39 
PC0 HB1  1HB  H 0 1 N N N -0.819 -35.424 25.751 -7.125 3.182  0.876  HB1  PC0 40 
PC0 HB2  2HB  H 0 1 N N N -0.638 -33.654 25.506 -8.530 2.477  0.042  HB2  PC0 41 
PC0 HB3  3HB  H 0 1 N N N 0.519  -34.539 26.557 -7.984 1.799  1.594  HB3  PC0 42 
# 
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 
PC0 C1  N2   SING Y N 1  
PC0 C1  C6   DOUB Y N 2  
PC0 C1  N8   SING N N 3  
PC0 N2  C3   DOUB Y N 4  
PC0 C3  C4   SING Y N 5  
PC0 C3  H3   SING N N 6  
PC0 C4  C5   DOUB Y N 7  
PC0 C4  CL7  SING N N 8  
PC0 C5  C6   SING Y N 9  
PC0 C5  H5   SING N N 10 
PC0 C6  H6   SING N N 11 
PC0 CL7 HL71 SING N N 12 
PC0 CL7 HL72 SING N N 13 
PC0 CL7 HL73 SING N N 14 
PC0 N8  C9   SING N N 15 
PC0 N8  HN8  SING N N 16 
PC0 C9  S9   DOUB N N 17 
PC0 C9  N10  SING N N 18 
PC0 N10 C11  SING N N 19 
PC0 N10 HN10 SING N N 20 
PC0 C11 C12  SING N N 21 
PC0 C11 H111 SING N N 22 
PC0 C11 H112 SING N N 23 
PC0 C12 C13  SING N N 24 
PC0 C12 H121 SING N N 25 
PC0 C12 H122 SING N N 26 
PC0 C13 N14  DOUB Y N 27 
PC0 C13 C18  SING Y N 28 
PC0 N14 C15  SING Y N 29 
PC0 C15 C16  DOUB Y N 30 
PC0 C15 H15  SING N N 31 
PC0 C16 C17  SING Y N 32 
PC0 C16 H16  SING N N 33 
PC0 C17 C18  DOUB Y N 34 
PC0 C17 O17  SING N N 35 
PC0 C18 F18  SING N N 36 
PC0 O17 CA   SING N N 37 
PC0 CA  CB   SING N N 38 
PC0 CA  HA1  SING N N 39 
PC0 CA  HA2  SING N N 40 
PC0 CB  HB1  SING N N 41 
PC0 CB  HB2  SING N N 42 
PC0 CB  HB3  SING N N 43 
# 
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 
PC0 SMILES           ACDLabs              10.04 S=C(Nc1ncc(cc1)C)NCCc2nccc(OCC)c2F                                                                                                           
PC0 InChI            InChI                1.02b InChI=1/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)/f/h19,21H 
PC0 InChIKey         InChI                1.02b QOVMZMFNTIUFLU-PXPUHDKACN                                                                                                                    
PC0 SMILES_CANONICAL CACTVS               3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F                                                                                                           
PC0 SMILES           CACTVS               3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F                                                                                                           
PC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C                                                                                                           
PC0 SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C                                                                                                           
# 
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 
PC0 "SYSTEMATIC NAME" ACDLabs              10.04 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea  
PC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)ethyl]-1-(5-methylpyridin-2-yl)thiourea 
# 
