data_A1H9T
# 
_chem_comp.id                                    A1H9T 
_chem_comp.name                                  "2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 F N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        223.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9T 
_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        9F4F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H9T N1 N1 N 0 1 N N N N N N 5.263 2.548 28.677 -0.671 0.629  -0.001 N1 A1H9T 1  
A1H9T N3 N2 N 0 1 Y N N N N N 6.133 1.487 31.885 -3.659 -1.218 -0.005 N3 A1H9T 2  
A1H9T C4 C1 C 0 1 Y N N N N N 2.328 5.330 26.006 3.354  1.932  -0.000 C4 A1H9T 3  
A1H9T C5 C2 C 0 1 Y N N N N N 2.532 4.424 27.023 2.037  1.525  -0.000 C5 A1H9T 4  
A1H9T C6 C3 C 0 1 Y N N N N N 3.783 3.870 27.259 1.730  0.162  0.000  C6 A1H9T 5  
A1H9T C7 C4 C 0 1 N N N N N N 3.983 2.889 28.371 0.322  -0.282 -0.000 C7 A1H9T 6  
A1H9T C8 C5 C 0 1 Y N N N N N 5.710 2.472 29.948 -1.997 0.212  -0.001 C8 A1H9T 7  
A1H9T C1 C6 C 0 1 Y N N N N N 4.796 4.278 26.419 2.764  -0.780 0.000  C1 A1H9T 8  
A1H9T C2 C7 C 0 1 Y N N N N N 4.617 5.173 25.397 4.080  -0.356 0.000  C2 A1H9T 9  
A1H9T C3 C8 C 0 1 Y N N N N N 3.369 5.699 25.191 4.373  0.996  -0.005 C3 A1H9T 10 
A1H9T C9 C9 C 0 1 Y N N N N N 6.794 2.580 32.031 -4.437 -0.184 -0.000 C9 A1H9T 11 
A1H9T F1 F1 F 0 1 N N N N N N 6.037 3.775 26.600 2.478  -2.100 0.006  F1 A1H9T 12 
A1H9T N2 N3 N 0 1 Y N N N N N 5.361 1.496 30.738 -2.414 -1.022 -0.005 N2 A1H9T 13 
A1H9T O1 O1 O 0 1 N N N N N N 3.043 2.401 28.980 0.059  -1.468 0.000  O1 A1H9T 14 
A1H9T S1 S1 S 0 1 Y N N N N N 6.811 3.604 30.647 -3.418 1.258  0.004  S1 A1H9T 15 
A1H9T H5 H1 H 0 1 N N N N N N 5.898 2.346 27.931 -0.461 1.576  0.003  H5 A1H9T 16 
A1H9T H3 H2 H 0 1 N N N N N N 1.346 5.751 25.849 3.592  2.986  -0.001 H3 A1H9T 17 
A1H9T H4 H3 H 0 1 N N N N N N 1.701 4.138 27.651 1.244  2.257  -0.000 H4 A1H9T 18 
A1H9T H1 H4 H 0 1 N N N N N N 5.445 5.459 24.765 4.880  -1.081 0.001  H1 A1H9T 19 
A1H9T H2 H5 H 0 1 N N N N N N 3.204 6.403 24.389 5.403  1.322  -0.005 H2 A1H9T 20 
A1H9T H6 H6 H 0 1 N N N N N N 7.299 2.836 32.950 -5.516 -0.200 0.000  H6 A1H9T 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 
A1H9T F1 C1 SING N N 1  
A1H9T C1 C2 DOUB Y N 2  
A1H9T C2 C3 SING Y N 3  
A1H9T C3 C4 DOUB Y N 4  
A1H9T C4 C5 SING Y N 5  
A1H9T C5 C6 DOUB Y N 6  
A1H9T C6 C7 SING N N 7  
A1H9T C7 O1 DOUB N N 8  
A1H9T C7 N1 SING N N 9  
A1H9T N1 C8 SING N N 10 
A1H9T C8 N2 DOUB Y N 11 
A1H9T N2 N3 SING Y N 12 
A1H9T N3 C9 DOUB Y N 13 
A1H9T C9 S1 SING Y N 14 
A1H9T C1 C6 SING Y N 15 
A1H9T C8 S1 SING Y N 16 
A1H9T N1 H5 SING N N 17 
A1H9T C4 H3 SING N N 18 
A1H9T C5 H4 SING N N 19 
A1H9T C2 H1 SING N N 20 
A1H9T C3 H2 SING N N 21 
A1H9T C9 H6 SING N N 22 
# 
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 
A1H9T InChI            InChI                1.06  "InChI=1S/C9H6FN3OS/c10-7-4-2-1-3-6(7)8(14)12-9-13-11-5-15-9/h1-5H,(H,12,13,14)" 
A1H9T InChIKey         InChI                1.06  PVIJYXUXYUQGKX-UHFFFAOYSA-N                                                      
A1H9T SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1C(=O)Nc2scnn2"                                                         
A1H9T SMILES           CACTVS               3.385 "Fc1ccccc1C(=O)Nc2scnn2"                                                         
A1H9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)Nc2nncs2)F"                                                     
A1H9T SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)Nc2nncs2)F"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H9T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9T "Create component" 2024-04-29 PDBE 
A1H9T "Initial release"  2024-05-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9T 
_pdbx_chem_comp_synonyms.name         "2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
