data_A1AYD
# 
_chem_comp.id                                    A1AYD 
_chem_comp.name                                  "N-(2,4-difluorophenyl)-N'-methylthiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 F2 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        202.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYD 
_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        7HAW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AYD N1 N1 N 0 1 N N N N N N 16.577 4.024  -16.731 3.316  0.621  0.288  N1 A1AYD 1  
A1AYD C2 C1 C 0 1 N N N N N N 16.515 4.051  -15.404 2.064  0.135  0.169  C2 A1AYD 2  
A1AYD C4 C2 C 0 1 Y N N N N N 14.942 1.149  -13.617 -0.614 -0.924 0.698  C4 A1AYD 3  
A1AYD C5 C3 C 0 1 Y N N N N N 14.781 0.515  -12.391 -1.903 -1.379 0.496  C5 A1AYD 4  
A1AYD C6 C4 C 0 1 Y N N N N N 15.349 1.078  -11.276 -2.871 -0.524 -0.002 C6 A1AYD 5  
A1AYD N2 N2 N 0 1 N N N N N N 15.848 2.969  -14.973 1.016  0.857  0.611  N2 A1AYD 6  
A1AYD C7 C5 C 0 1 Y N N N N N 16.072 2.243  -11.312 -2.551 0.790  -0.299 C7 A1AYD 7  
A1AYD C1 C6 C 0 1 N N N N N N 17.368 4.936  -17.525 4.455  -0.162 -0.199 C1 A1AYD 8  
A1AYD C3 C7 C 0 1 Y N N N N N 15.659 2.344  -13.709 -0.291 0.394  0.407  C3 A1AYD 9  
A1AYD C8 C8 C 0 1 Y N N N N N 16.211 2.844  -12.539 -1.262 1.251  -0.099 C8 A1AYD 10 
A1AYD F1 F1 F 0 1 N N N N N N 15.197 0.462  -10.075 -4.130 -0.972 -0.199 F1 A1AYD 11 
A1AYD F2 F2 F 0 1 N N N N N N 16.923 3.991  -12.607 -0.949 2.533  -0.388 F2 A1AYD 12 
A1AYD S1 S1 S 0 1 N N N N N N 17.239 5.284  -14.523 1.806  -1.400 -0.544 S1 A1AYD 13 
A1AYD H4 H1 H 0 1 N N N N N N 16.042 3.328  -17.211 3.462  1.490  0.691  H4 A1AYD 14 
A1AYD H6 H2 H 0 1 N N N N N N 14.509 0.714  -14.506 0.140  -1.592 1.086  H6 A1AYD 15 
A1AYD H7 H3 H 0 1 N N N N N N 14.219 -0.404 -12.317 -2.155 -2.404 0.726  H7 A1AYD 16 
A1AYD H5 H4 H 0 1 N N N N N N 15.374 2.491  -15.712 1.166  1.698  1.071  H5 A1AYD 17 
A1AYD H8 H5 H 0 1 N N N N N N 16.510 2.666  -10.420 -3.307 1.456  -0.688 H8 A1AYD 18 
A1AYD H1 H6 H 0 1 N N N N N N 17.242 4.698  -18.592 5.378  0.389  -0.018 H1 A1AYD 19 
A1AYD H2 H7 H 0 1 N N N N N N 17.036 5.968  -17.338 4.491  -1.116 0.328  H2 A1AYD 20 
A1AYD H3 H8 H 0 1 N N N N N N 18.428 4.837  -17.250 4.342  -0.341 -1.268 H3 A1AYD 21 
# 
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 
A1AYD C1 N1 SING N N 1  
A1AYD N1 C2 SING N N 2  
A1AYD C2 S1 DOUB N N 3  
A1AYD C2 N2 SING N N 4  
A1AYD N2 C3 SING N N 5  
A1AYD C3 C4 DOUB Y N 6  
A1AYD C4 C5 SING Y N 7  
A1AYD C5 C6 DOUB Y N 8  
A1AYD C6 F1 SING N N 9  
A1AYD C6 C7 SING Y N 10 
A1AYD C7 C8 DOUB Y N 11 
A1AYD C8 F2 SING N N 12 
A1AYD C3 C8 SING Y N 13 
A1AYD N1 H4 SING N N 14 
A1AYD C4 H6 SING N N 15 
A1AYD C5 H7 SING N N 16 
A1AYD N2 H5 SING N N 17 
A1AYD C7 H8 SING N N 18 
A1AYD C1 H1 SING N N 19 
A1AYD C1 H2 SING N N 20 
A1AYD C1 H3 SING N N 21 
# 
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 
A1AYD SMILES           ACDLabs              12.01 "S=C(Nc1ccc(F)cc1F)NC"                                                        
A1AYD InChI            InChI                1.06  "InChI=1S/C8H8F2N2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)" 
A1AYD InChIKey         InChI                1.06  KZSZGGVUSFIQIN-UHFFFAOYSA-N                                                   
A1AYD SMILES_CANONICAL CACTVS               3.385 "CNC(=S)Nc1ccc(F)cc1F"                                                        
A1AYD SMILES           CACTVS               3.385 "CNC(=S)Nc1ccc(F)cc1F"                                                        
A1AYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=S)Nc1ccc(cc1F)F"                                                        
A1AYD SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=S)Nc1ccc(cc1F)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 
A1AYD "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2,4-difluorophenyl)-N'-methylthiourea"       
A1AYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2,4-bis(fluoranyl)phenyl]-3-methyl-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 
A1AYD "Create component" 2024-07-11 RCSB 
A1AYD "Initial release"  2025-03-26 RCSB 
# 
