data_A1IBX
# 
_chem_comp.id                                    A1IBX 
_chem_comp.name                                  "6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 F3 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-20 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        236.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBX 
_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        9FDU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IBX C14 C1 C 0 1 Y N N N N N -0.891 25.998 8.626  1.962  1.135  -0.432 C14 A1IBX 1  
A1IBX C13 C2 C 0 1 Y N N N N N -0.286 26.754 7.641  0.603  1.372  -0.452 C13 A1IBX 2  
A1IBX C8  C3 C 0 1 N N N N N N 2.994  28.095 7.184  -2.460 -0.540 0.153  C8  A1IBX 3  
A1IBX C6  C4 C 0 1 Y N N N N N 1.043  27.129 7.851  -0.273 0.335  -0.149 C6  A1IBX 4  
A1IBX C2  C5 C 0 1 N N N N N N -0.770 24.748 10.798 3.850  -0.461 -0.074 C2  A1IBX 5  
A1IBX C4  C6 C 0 1 Y N N N N N 1.134  26.081 9.862  1.467  -1.141 0.193  C4  A1IBX 6  
A1IBX C3  C7 C 0 1 Y N N N N N -0.179 25.643 9.765  2.409  -0.154 -0.104 C3  A1IBX 7  
A1IBX C9  C8 C 0 1 N N N N N N 3.661  28.534 5.942  -3.921 -0.094 0.081  C9  A1IBX 8  
A1IBX F10 F1 F 0 1 N N N N N N 4.989  28.593 6.084  -4.209 0.357  -1.211 F10 A1IBX 9  
A1IBX F11 F2 F 0 1 N N N N N N 3.412  27.705 4.930  -4.754 -1.174 0.394  F11 A1IBX 10 
A1IBX F12 F3 F 0 1 N N N N N N 3.247  29.744 5.558  -4.138 0.942  0.996  F12 A1IBX 11 
A1IBX N1  N1 N 0 1 N N N N N N -2.074 24.801 10.951 4.288  -1.676 -0.459 N1  A1IBX 12 
A1IBX N5  N2 N 0 1 Y N N N N N 1.747  26.814 8.925  0.179  -0.871 0.157  N5  A1IBX 13 
A1IBX O7  O1 O 0 1 N N N N N N 1.630  27.824 6.850  -1.609 0.563  -0.167 O7  A1IBX 14 
A1IBX S15 S1 S 0 1 N N N N N N 0.198  23.733 11.703 4.968  0.725  0.451  S15 A1IBX 15 
A1IBX H1  H1 H 0 1 N N N N N N -1.918 25.683 8.511  2.665  1.921  -0.668 H1  A1IBX 16 
A1IBX H2  H2 H 0 1 N N N N N N -0.818 27.043 6.747  0.224  2.353  -0.700 H2  A1IBX 17 
A1IBX H3  H3 H 0 1 N N N N N N 3.476  27.185 7.571  -2.236 -0.892 1.160  H3  A1IBX 18 
A1IBX H4  H4 H 0 1 N N N N N N 3.047  28.890 7.943  -2.291 -1.347 -0.560 H4  A1IBX 19 
A1IBX H5  H5 H 0 1 N N N N N N 1.694  25.815 10.746 1.798  -2.137 0.446  H5  A1IBX 20 
A1IBX H6  H6 H 0 1 N N N N N N -2.522 24.219 11.630 5.237  -1.879 -0.438 H6  A1IBX 21 
A1IBX H7  H7 H 0 1 N N N N N N -2.619 25.423 10.388 3.655  -2.349 -0.756 H7  A1IBX 22 
# 
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 
A1IBX F11 C9  SING N N 1  
A1IBX F12 C9  SING N N 2  
A1IBX C9  F10 SING N N 3  
A1IBX C9  C8  SING N N 4  
A1IBX O7  C8  SING N N 5  
A1IBX O7  C6  SING N N 6  
A1IBX C13 C6  DOUB Y N 7  
A1IBX C13 C14 SING Y N 8  
A1IBX C6  N5  SING Y N 9  
A1IBX C14 C3  DOUB Y N 10 
A1IBX N5  C4  DOUB Y N 11 
A1IBX C3  C4  SING Y N 12 
A1IBX C3  C2  SING N N 13 
A1IBX C2  N1  SING N N 14 
A1IBX C2  S15 DOUB N N 15 
A1IBX C14 H1  SING N N 16 
A1IBX C13 H2  SING N N 17 
A1IBX C8  H3  SING N N 18 
A1IBX C8  H4  SING N N 19 
A1IBX C4  H5  SING N N 20 
A1IBX N1  H6  SING N N 21 
A1IBX N1  H7  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 
A1IBX InChI            InChI                1.06  "InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15)" 
A1IBX InChIKey         InChI                1.06  BZHZAGDMGSMJNO-UHFFFAOYSA-N                                                       
A1IBX SMILES_CANONICAL CACTVS               3.385 "NC(=S)c1ccc(OCC(F)(F)F)nc1"                                                      
A1IBX SMILES           CACTVS               3.385 "NC(=S)c1ccc(OCC(F)(F)F)nc1"                                                      
A1IBX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1C(=S)N)OCC(F)(F)F"                                                      
A1IBX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1C(=S)N)OCC(F)(F)F"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IBX 
_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        "6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBX "Create component" 2024-05-20 PDBE 
A1IBX "Initial release"  2025-05-28 RCSB 
# 
