data_A1AYM
# 
_chem_comp.id                                    A1AYM 
_chem_comp.name                                  "N-(3-chloro-4-fluorophenyl)thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Cl 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                     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                        204.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYM 
_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        7HB3 
_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 
A1AYM C1  C1  C  0 1 N N N N N N 6.875 34.847 26.719 -2.803 0.062  0.117  C1  A1AYM 1  
A1AYM C2  C2  C  0 1 Y N N N N N 6.723 32.802 25.159 -0.612 0.971  0.302  C2  A1AYM 2  
A1AYM C3  C3  C  0 1 Y N N N N N 8.002 32.750 24.606 0.085  2.108  -0.084 C3  A1AYM 3  
A1AYM C4  C4  C  0 1 Y N N N N N 8.346 31.743 23.714 1.444  2.037  -0.325 C4  A1AYM 4  
A1AYM C5  C5  C  0 1 Y N N N N N 7.416 30.801 23.393 2.111  0.833  -0.181 C5  A1AYM 5  
A1AYM C6  C6  C  0 1 Y N N N N N 6.148 30.824 23.924 1.418  -0.304 0.204  C6  A1AYM 6  
A1AYM C7  C7  C  0 1 Y N N N N N 5.792 31.825 24.813 0.059  -0.237 0.446  C7  A1AYM 7  
A1AYM F1  F1  F  0 1 N N N N N N 7.742 29.814 22.524 3.440  0.766  -0.417 F1  A1AYM 8  
A1AYM N1  N1  N  0 1 N N N N N N 6.120 35.540 27.560 -4.107 0.070  0.457  N1  A1AYM 9  
A1AYM N2  N2  N  0 1 N N N N N N 6.300 33.810 26.080 -1.987 1.042  0.552  N2  A1AYM 10 
A1AYM S1  S1  S  0 1 N N N N N N 8.498 35.272 26.473 -2.181 -1.198 -0.862 S1  A1AYM 11 
A1AYM CL1 CL1 CL 0 0 N N N N N N 5.008 29.604 23.480 2.258  -1.813 0.382  CL1 A1AYM 12 
A1AYM H4  H1  H  0 1 N N N N N N 8.732 33.500 24.874 -0.435 3.048  -0.197 H4  A1AYM 13 
A1AYM H5  H2  H  0 1 N N N N N N 9.335 31.707 23.282 1.985  2.922  -0.626 H5  A1AYM 14 
A1AYM H6  H3  H  0 1 N N N N N N 4.798 31.848 25.235 -0.481 -1.123 0.746  H6  A1AYM 15 
A1AYM H2  H4  H  0 1 N N N N N N 6.507 36.319 28.054 -4.694 -0.638 0.147  H2  A1AYM 16 
A1AYM H1  H5  H  0 1 N N N N N N 5.164 35.284 27.700 -4.459 0.783  1.011  H1  A1AYM 17 
A1AYM H3  H6  H  0 1 N N N N N N 5.330 33.723 26.308 -2.353 1.797  1.039  H3  A1AYM 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 
A1AYM N1 C1  SING N N 1  
A1AYM C1 S1  DOUB N N 2  
A1AYM C1 N2  SING N N 3  
A1AYM N2 C2  SING N N 4  
A1AYM C2 C3  DOUB Y N 5  
A1AYM C3 C4  SING Y N 6  
A1AYM C4 C5  DOUB Y N 7  
A1AYM C5 F1  SING N N 8  
A1AYM C5 C6  SING Y N 9  
A1AYM C6 CL1 SING N N 10 
A1AYM C6 C7  DOUB Y N 11 
A1AYM C2 C7  SING Y N 12 
A1AYM C3 H4  SING N N 13 
A1AYM C4 H5  SING N N 14 
A1AYM C7 H6  SING N N 15 
A1AYM N1 H2  SING N N 16 
A1AYM N1 H1  SING N N 17 
A1AYM N2 H3  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 
A1AYM SMILES           ACDLabs              12.01 "Fc1ccc(NC(N)=S)cc1Cl"                                                  
A1AYM InChI            InChI                1.06  "InChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)" 
A1AYM InChIKey         InChI                1.06  OVJVZVPEMXLKOE-UHFFFAOYSA-N                                             
A1AYM SMILES_CANONICAL CACTVS               3.385 "NC(=S)Nc1ccc(F)c(Cl)c1"                                                
A1AYM SMILES           CACTVS               3.385 "NC(=S)Nc1ccc(F)c(Cl)c1"                                                
A1AYM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=S)N)Cl)F"                                                
A1AYM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=S)N)Cl)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 
A1AYM "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-chloro-4-fluorophenyl)thiourea"        
A1AYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(3-chloranyl-4-fluoranyl-phenyl)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 
A1AYM "Create component" 2024-07-11 RCSB 
A1AYM "Initial release"  2025-03-26 RCSB 
# 
