data_A1AHQ
# 
_chem_comp.id                                    A1AHQ 
_chem_comp.name                                  "4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H7 F6 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-11 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        395.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHQ 
_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        9AYQ 
_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 
A1AHQ C4  C1  C 0 1 N N N N N N 14.301 18.329 48.411 -4.909 -1.107 -1.451 C4  A1AHQ 1  
A1AHQ C6  C2  C 0 1 N N N N N N 12.025 18.845 49.115 -2.731 -0.458 -0.555 C6  A1AHQ 2  
A1AHQ C7  C3  C 0 1 N N N N N N 10.789 19.390 48.924 -1.924 0.374  0.154  C7  A1AHQ 3  
A1AHQ C13 C4  C 0 1 Y N N N N N 7.202  19.933 53.430 4.043  0.951  -0.391 C13 A1AHQ 4  
A1AHQ C20 C5  C 0 1 N N N N N N 6.698  19.056 54.433 5.238  1.656  -0.744 C20 A1AHQ 5  
A1AHQ C22 C6  C 0 1 N N N N N N 10.504 20.024 47.696 -2.467 1.514  0.776  C22 A1AHQ 6  
A1AHQ F1  F1  F 0 1 N N N N N N 15.055 19.612 50.311 -4.403 -2.914 0.034  F1  A1AHQ 7  
A1AHQ C2  C7  C 0 1 N N N N N N 15.125 19.519 48.917 -5.463 -2.196 -0.530 C2  A1AHQ 8  
A1AHQ F3  F2  F 0 1 N N N N N N 16.437 19.487 48.449 -6.220 -1.606 0.488  F3  A1AHQ 9  
A1AHQ N5  N1  N 0 1 N N N N N N 12.982 18.898 48.143 -4.061 -0.198 -0.676 N5  A1AHQ 10 
A1AHQ N8  N2  N 0 1 N N N N N N 9.838  19.313 49.966 -0.553 0.098  0.267  N8  A1AHQ 11 
A1AHQ C9  C8  C 0 1 N N N N N N 9.362  20.461 50.489 0.353  1.007  -0.143 C9  A1AHQ 12 
A1AHQ O10 O1  O 0 1 N N N N N N 9.762  21.527 50.063 -0.014 2.101  -0.529 O10 A1AHQ 13 
A1AHQ C11 C9  C 0 1 Y N N N N N 8.419  20.521 51.600 1.783  0.677  -0.124 C11 A1AHQ 14 
A1AHQ C12 C10 C 0 1 Y N N N N N 8.099  19.529 52.453 2.775  1.506  -0.510 C12 A1AHQ 15 
A1AHQ C14 C11 C 0 1 Y N N N N N 6.831  21.245 53.361 4.049  -0.328 0.088  C14 A1AHQ 16 
A1AHQ S15 S1  S 0 1 Y N N N N N 7.600  22.004 52.047 2.458  -0.856 0.405  S15 A1AHQ 17 
A1AHQ C16 C12 C 0 1 N N N N N N 5.879  21.933 54.312 5.288  -1.157 0.306  C16 A1AHQ 18 
A1AHQ F17 F3  F 0 1 N N N N N N 5.974  23.331 54.173 4.981  -2.511 0.130  F17 A1AHQ 19 
A1AHQ F18 F4  F 0 1 N N N N N N 4.584  21.483 54.039 6.271  -0.779 -0.615 F18 A1AHQ 20 
A1AHQ F19 F5  F 0 1 N N N N N N 6.213  21.584 55.630 5.763  -0.952 1.606  F19 A1AHQ 21 
A1AHQ N21 N3  N 0 1 N N N N N N 6.271  18.400 55.252 6.186  2.216  -1.025 N21 A1AHQ 22 
A1AHQ C23 C13 C 0 1 N N N N N N 11.471 20.075 46.741 -3.802 1.767  0.655  C23 A1AHQ 23 
A1AHQ F24 F6  F 0 1 N N N N N N 11.214 20.681 45.581 -4.346 2.855  1.243  F24 A1AHQ 24 
A1AHQ C25 C14 C 0 1 N N N N N N 12.738 19.507 46.965 -4.607 0.886  -0.092 C25 A1AHQ 25 
A1AHQ O26 O2  O 0 1 N N N N N N 13.603 19.566 46.104 -5.803 1.102  -0.206 O26 A1AHQ 26 
A1AHQ H1  H1  H 0 1 N N N N N N 14.239 17.543 49.178 -4.319 -1.567 -2.243 H1  A1AHQ 27 
A1AHQ H2  H2  H 0 1 N N N N N N 14.740 17.912 47.493 -5.735 -0.547 -1.890 H2  A1AHQ 28 
A1AHQ H3  H3  H 0 1 N N N N N N 12.251 18.362 50.054 -2.311 -1.332 -1.031 H3  A1AHQ 29 
A1AHQ H4  H4  H 0 1 N N N N N N 9.533  20.462 47.517 -1.834 2.181  1.342  H4  A1AHQ 30 
A1AHQ H5  H5  H 0 1 N N N N N N 14.645 20.417 48.501 -6.094 -2.872 -1.107 H5  A1AHQ 31 
A1AHQ H6  H6  H 0 1 N N N N N N 9.525  18.427 50.308 -0.258 -0.748 0.639  H6  A1AHQ 32 
A1AHQ H7  H7  H 0 1 N N N N N N 8.498  18.528 52.384 2.600  2.507  -0.876 H7  A1AHQ 33 
# 
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 
A1AHQ F24 C23 SING N N 1  
A1AHQ O26 C25 DOUB N N 2  
A1AHQ C23 C25 SING N N 3  
A1AHQ C23 C22 DOUB N N 4  
A1AHQ C25 N5  SING N N 5  
A1AHQ C22 C7  SING N N 6  
A1AHQ N5  C4  SING N N 7  
A1AHQ N5  C6  SING N N 8  
A1AHQ C4  C2  SING N N 9  
A1AHQ F3  C2  SING N N 10 
A1AHQ C2  F1  SING N N 11 
A1AHQ C7  C6  DOUB N N 12 
A1AHQ C7  N8  SING N N 13 
A1AHQ N8  C9  SING N N 14 
A1AHQ O10 C9  DOUB N N 15 
A1AHQ C9  C11 SING N N 16 
A1AHQ C11 S15 SING Y N 17 
A1AHQ C11 C12 DOUB Y N 18 
A1AHQ S15 C14 SING Y N 19 
A1AHQ C12 C13 SING Y N 20 
A1AHQ C14 C13 DOUB Y N 21 
A1AHQ C14 C16 SING N N 22 
A1AHQ C13 C20 SING N N 23 
A1AHQ F18 C16 SING N N 24 
A1AHQ F17 C16 SING N N 25 
A1AHQ C16 F19 SING N N 26 
A1AHQ C20 N21 TRIP N N 27 
A1AHQ C4  H1  SING N N 28 
A1AHQ C4  H2  SING N N 29 
A1AHQ C6  H3  SING N N 30 
A1AHQ C22 H4  SING N N 31 
A1AHQ C2  H5  SING N N 32 
A1AHQ N8  H6  SING N N 33 
A1AHQ C12 H7  SING N N 34 
# 
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 
A1AHQ SMILES           ACDLabs              12.01 "N#Cc1cc(sc1C(F)(F)F)C(=O)NC=1C=C(F)C(=O)N(CC(F)F)C=1"                                                                     
A1AHQ InChI            InChI                1.06  "InChI=1S/C14H7F6N3O2S/c15-8-2-7(4-23(13(8)25)5-10(16)17)22-12(24)9-1-6(3-21)11(26-9)14(18,19)20/h1-2,4,10H,5H2,(H,22,24)" 
A1AHQ InChIKey         InChI                1.06  BBVUKPZENMWLFA-UHFFFAOYSA-N                                                                                                
A1AHQ SMILES_CANONICAL CACTVS               3.385 "FC(F)CN1C=C(NC(=O)c2sc(c(c2)C#N)C(F)(F)F)C=C(F)C1=O"                                                                      
A1AHQ SMILES           CACTVS               3.385 "FC(F)CN1C=C(NC(=O)c2sc(c(c2)C#N)C(F)(F)F)C=C(F)C1=O"                                                                      
A1AHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(sc1C(=O)NC2=CN(C(=O)C(=C2)F)CC(F)F)C(F)(F)F)C#N"                                                                    
A1AHQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c(sc1C(=O)NC2=CN(C(=O)C(=C2)F)CC(F)F)C(F)(F)F)C#N"                                                                    
# 
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 
A1AHQ "SYSTEMATIC NAME" ACDLabs              12.01 "4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide"            
A1AHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[1-[2,2-bis(fluoranyl)ethyl]-5-fluoranyl-6-oxidanylidene-pyridin-3-yl]-4-cyano-5-(trifluoromethyl)thiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AHQ "Create component" 2024-03-11 RCSB 
A1AHQ "Initial release"  2025-04-09 RCSB 
# 
