data_8P4
# 
_chem_comp.id                                    8P4 
_chem_comp.name                                  "1-(4-fluorophenyl)thiourea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 F N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-24 
_chem_comp.pdbx_modified_date                    2017-03-10 
_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                        170.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8P4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5PHG 
_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 
8P4 N1 N1 N 0 1 N N N 17.230 14.725 26.830 1.357  -1.124 -0.290 N1 8P4 1  
8P4 C4 C1 C 0 1 Y N N 19.598 11.987 27.760 -1.665 0.946  -0.622 C4 8P4 2  
8P4 C5 C2 C 0 1 Y N N 18.654 12.706 27.046 -0.350 0.532  -0.712 C5 8P4 3  
8P4 C6 C3 C 0 1 Y N N 18.205 13.934 27.507 0.025  -0.702 -0.198 C6 8P4 4  
8P4 C7 C4 C 0 1 N N N 16.841 14.671 25.545 2.358  -0.253 -0.051 C7 8P4 5  
8P4 C1 C5 C 0 1 Y N N 18.713 14.417 28.704 -0.922 -1.517 0.407  C1 8P4 6  
8P4 C2 C6 C 0 1 Y N N 19.661 13.690 29.406 -2.236 -1.099 0.496  C2 8P4 7  
8P4 C3 C7 C 0 1 Y N N 20.095 12.484 28.932 -2.608 0.131  -0.018 C3 8P4 8  
8P4 N2 N2 N 0 1 N N N 15.706 15.273 25.215 3.637  -0.627 -0.247 N2 8P4 9  
8P4 S1 S1 S 0 1 N N N 17.728 13.921 24.305 2.003  1.328  0.501  S1 8P4 10 
8P4 F1 F1 F 0 1 N N N 21.024 11.773 29.628 -3.892 0.541  0.075  F1 8P4 11 
8P4 H1 H1 H 0 1 N N N 16.772 15.416 27.390 1.559  -2.044 -0.521 H1 8P4 12 
8P4 H2 H2 H 0 1 N N N 19.942 11.032 27.390 -1.956 1.907  -1.018 H2 8P4 13 
8P4 H3 H3 H 0 1 N N N 18.264 12.306 26.122 0.385  1.167  -1.184 H3 8P4 14 
8P4 H4 H4 H 0 1 N N N 18.368 15.364 29.091 -0.632 -2.477 0.807  H4 8P4 15 
8P4 H5 H5 H 0 1 N N N 20.059 14.078 30.332 -2.973 -1.733 0.966  H5 8P4 16 
8P4 H6 H6 H 0 1 N N N 15.399 15.275 24.263 3.838  -1.523 -0.560 H6 8P4 17 
8P4 H7 H7 H 0 1 N N N 15.157 15.725 25.918 4.358  -0.000 -0.075 H7 8P4 18 
# 
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 
8P4 S1 C7 DOUB N N 1  
8P4 N2 C7 SING N N 2  
8P4 C7 N1 SING N N 3  
8P4 N1 C6 SING N N 4  
8P4 C5 C6 DOUB Y N 5  
8P4 C5 C4 SING Y N 6  
8P4 C6 C1 SING Y N 7  
8P4 C4 C3 DOUB Y N 8  
8P4 C1 C2 DOUB Y N 9  
8P4 C3 C2 SING Y N 10 
8P4 C3 F1 SING N N 11 
8P4 N1 H1 SING N N 12 
8P4 C4 H2 SING N N 13 
8P4 C5 H3 SING N N 14 
8P4 C1 H4 SING N N 15 
8P4 C2 H5 SING N N 16 
8P4 N2 H6 SING N N 17 
8P4 N2 H7 SING N N 18 
# 
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 
8P4 InChI            InChI                1.03  "InChI=1S/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)" 
8P4 InChIKey         InChI                1.03  BRWKXKNZRVALNZ-UHFFFAOYSA-N                                       
8P4 SMILES_CANONICAL CACTVS               3.385 "NC(=S)Nc1ccc(F)cc1"                                              
8P4 SMILES           CACTVS               3.385 "NC(=S)Nc1ccc(F)cc1"                                              
8P4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=S)N)F"                                              
8P4 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=S)N)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 
8P4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-fluorophenyl)thiourea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8P4 "Create component" 2017-02-24 RCSB 
8P4 "Initial release"  2017-03-15 RCSB 
#