data_A1JKQ
# 
_chem_comp.id                                    A1JKQ 
_chem_comp.name                                  "1-[2,4-bis(fluoranyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 F2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-16 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        223.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKQ 
_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        9S04 
_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 
A1JKQ C10  C1  C 0 1 Y N N N N N 9.679  27.545 56.163 -1.530 1.359  0.128  C10  A1JKQ 1  
A1JKQ C02  C2  C 0 1 Y N N N N N 5.686  22.886 58.437 4.611  -0.477 0.513  C02  A1JKQ 2  
A1JKQ C05  C3  C 0 1 Y N N N N N 7.595  22.438 57.507 3.728  1.000  -0.794 C05  A1JKQ 3  
A1JKQ C06  C4  C 0 1 N N N N N N 8.912  24.361 58.301 1.381  1.054  0.101  C06  A1JKQ 4  
A1JKQ C07  C5  C 0 1 N N N N N N 8.777  25.577 57.382 0.456  -0.131 -0.013 C07  A1JKQ 5  
A1JKQ C09  C6  C 0 1 Y N N N N N 9.889  26.610 57.165 -0.999 0.070  0.005  C09  A1JKQ 6  
A1JKQ C11  C7  C 0 1 Y N N N N N 10.623 28.518 55.886 -2.895 1.540  0.144  C11  A1JKQ 7  
A1JKQ C12  C8  C 0 1 Y N N N N N 11.790 28.561 56.625 -3.746 0.449  0.034  C12  A1JKQ 8  
A1JKQ C13  C9  C 0 1 Y N N N N N 12.012 27.633 57.630 -3.230 -0.831 -0.094 C13  A1JKQ 9  
A1JKQ C14  C10 C 0 1 Y N N N N N 11.069 26.655 57.908 -1.863 -1.030 -0.101 C14  A1JKQ 10 
A1JKQ F15  F1  F 0 1 N N N N N N 12.731 29.515 56.361 -5.083 0.635  0.051  F15  A1JKQ 11 
A1JKQ F16  F2  F 0 1 N N N N N N 11.345 25.772 58.914 -1.360 -2.277 -0.225 F16  A1JKQ 12 
A1JKQ N01  N1  N 0 1 Y N N N N N 6.328  21.999 57.653 4.828  0.352  -0.507 N01  A1JKQ 13 
A1JKQ N03  N2  N 0 1 Y N N N N N 6.540  23.828 58.761 3.365  -0.368 0.891  N03  A1JKQ 14 
A1JKQ N04  N3  N 0 1 Y N N N N N 7.715  23.551 58.191 2.771  0.593  0.058  N04  A1JKQ 15 
A1JKQ O08  O1  O 0 1 N N N N N N 7.760  25.722 56.791 0.913  -1.249 -0.120 O08  A1JKQ 16 
A1JKQ H101 H1  H 0 0 N N N N N N 8.764  27.513 55.590 -0.871 2.210  0.214  H101 A1JKQ 17 
A1JKQ H021 H2  H 0 0 N N N N N N 4.652  22.832 58.744 5.346  -1.136 0.953  H021 A1JKQ 18 
A1JKQ H051 H3  H 0 0 N N N N N N 8.372  21.959 56.930 3.611  1.737  -1.575 H051 A1JKQ 19 
A1JKQ H061 H4  H 0 0 N N N N N N 9.036  24.697 59.341 1.199  1.738  -0.728 H061 A1JKQ 20 
A1JKQ H062 H5  H 0 0 N N N N N N 9.788  23.767 58.001 1.197  1.569  1.044  H062 A1JKQ 21 
A1JKQ H111 H6  H 0 0 N N N N N N 10.449 29.237 55.099 -3.305 2.534  0.244  H111 A1JKQ 22 
A1JKQ H131 H7  H 0 0 N N N N N N 12.927 27.672 58.202 -3.898 -1.676 -0.178 H131 A1JKQ 23 
# 
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 
A1JKQ N01 C02  SING Y N 1  
A1JKQ C02 N03  DOUB Y N 2  
A1JKQ N03 N04  SING Y N 3  
A1JKQ N04 C05  SING Y N 4  
A1JKQ C05 N01  DOUB Y N 5  
A1JKQ N04 C06  SING N N 6  
A1JKQ C06 C07  SING N N 7  
A1JKQ C07 O08  DOUB N N 8  
A1JKQ C07 C09  SING N N 9  
A1JKQ C09 C10  DOUB Y N 10 
A1JKQ C10 C11  SING Y N 11 
A1JKQ C11 C12  DOUB Y N 12 
A1JKQ C12 C13  SING Y N 13 
A1JKQ C13 C14  DOUB Y N 14 
A1JKQ C14 C09  SING Y N 15 
A1JKQ C12 F15  SING N N 16 
A1JKQ C14 F16  SING N N 17 
A1JKQ C10 H101 SING N N 18 
A1JKQ C02 H021 SING N N 19 
A1JKQ C05 H051 SING N N 20 
A1JKQ C06 H061 SING N N 21 
A1JKQ C06 H062 SING N N 22 
A1JKQ C11 H111 SING N N 23 
A1JKQ C13 H131 SING N N 24 
# 
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 
A1JKQ InChI            InChI                1.06  "InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2" 
A1JKQ InChIKey         InChI                1.06  XCHRPVARHBCFMJ-UHFFFAOYSA-N                                                      
A1JKQ SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(c(F)c1)C(=O)Cn2cncn2"                                                    
A1JKQ SMILES           CACTVS               3.385 "Fc1ccc(c(F)c1)C(=O)Cn2cncn2"                                                    
A1JKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)F)C(=O)Cn2cncn2"                                                    
A1JKQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)F)C(=O)Cn2cncn2"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JKQ 
_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        "1-[2,4-bis(fluoranyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JKQ "Create component" 2025-07-16 PDBE 
A1JKQ "Initial release"  2025-10-15 RCSB 
# 
