data_A1LX2
# 
_chem_comp.id                                    A1LX2 
_chem_comp.name                                  "2-(3-fluoro-4-(trifluoromethyl)phenyl)-6-(iminomethyl)-4-(2-oxo-2-(pyridin-2-yl)ethyl)-1,2,4-triazine-3,5(2H,4H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H11 F4 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-08 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        421.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LX2 
_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        8Y7U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1LX2 C10 C1  C 0 1 N N N N N N -18.606 -28.341 -2.021 5.504  1.586  0.117  C10 A1LX2 1  
A1LX2 C17 C2  C 0 1 N N N N N N -11.926 -28.180 -1.010 -0.602 -0.361 0.594  C17 A1LX2 2  
A1LX2 C20 C3  C 0 1 N N N N N N -9.390  -26.208 -0.681 -3.607 0.379  -0.318 C20 A1LX2 3  
A1LX2 C21 C4  C 0 1 Y N N N N N -8.776  -25.196 -1.666 -4.824 1.213  -0.277 C21 A1LX2 4  
A1LX2 C24 C5  C 0 1 Y N N N N N -7.642  -23.440 -3.456 -7.070 2.751  -0.169 C24 A1LX2 5  
A1LX2 C26 C6  C 0 1 Y N N N N N -9.146  -23.854 -1.625 -5.373 1.696  -1.465 C26 A1LX2 6  
A1LX2 C28 C7  C 0 1 N N N N N N -10.422 -29.221 0.729  -1.915 -2.271 0.427  C28 A1LX2 7  
A1LX2 C02 C8  C 0 1 N N N N N N -11.530 -30.788 2.571  -0.701 -4.457 -0.135 C02 A1LX2 8  
A1LX2 C03 C9  C 0 1 N N N N N N -11.618 -29.890 1.340  -0.672 -3.007 0.124  C03 A1LX2 9  
A1LX2 C06 C10 C 0 1 Y N N N N N -14.457 -28.738 -0.861 1.732  -0.422 0.264  C06 A1LX2 10 
A1LX2 C07 C11 C 0 1 Y N N N N N -14.838 -29.110 -2.136 2.115  0.420  1.301  C07 A1LX2 11 
A1LX2 C08 C12 C 0 1 Y N N N N N -16.165 -28.980 -2.529 3.334  1.067  1.250  C08 A1LX2 12 
A1LX2 C09 C13 C 0 1 Y N N N N N -17.116 -28.489 -1.643 4.175  0.878  0.169  C09 A1LX2 13 
A1LX2 C14 C14 C 0 1 Y N N N N N -16.717 -28.133 -0.369 3.798  0.040  -0.867 C14 A1LX2 14 
A1LX2 C16 C15 C 0 1 Y N N N N N -15.395 -28.250 0.024  2.580  -0.615 -0.818 C16 A1LX2 15 
A1LX2 C19 C16 C 0 1 N N N N N N -9.460  -27.701 -1.057 -3.009 -0.146 0.962  C19 A1LX2 16 
A1LX2 C23 C17 C 0 1 Y N N N N N -7.322  -24.787 -3.431 -6.477 2.230  0.971  C23 A1LX2 17 
A1LX2 C25 C18 C 0 1 Y N N N N N -8.568  -22.963 -2.530 -6.515 2.478  -1.410 C25 A1LX2 18 
A1LX2 F11 F1  F 0 1 N N N N N N -19.389 -28.860 -1.024 5.660  2.370  1.266  F11 A1LX2 19 
A1LX2 F12 F2  F 0 1 N N N N N N -18.905 -27.007 -2.106 6.534  0.641  0.055  F12 A1LX2 20 
A1LX2 F13 F3  F 0 1 N N N N N N -18.895 -28.994 -3.202 5.553  2.404  -1.016 F13 A1LX2 21 
A1LX2 F15 F4  F 0 1 N N N N N N -17.640 -27.676 0.513  4.621  -0.142 -1.922 F15 A1LX2 22 
A1LX2 N01 N1  N 0 1 N N N N N N -11.219 -31.992 2.447  0.397  -5.089 -0.399 N01 A1LX2 23 
A1LX2 N04 N2  N 0 1 N N N N N N -12.915 -29.683 0.757  0.463  -2.342 0.090  N04 A1LX2 24 
A1LX2 N05 N3  N 0 1 N N N N N N -13.091 -28.860 -0.392 0.498  -1.078 0.314  N05 A1LX2 25 
A1LX2 N18 N4  N 0 1 N N N N N N -10.598 -28.374 -0.431 -1.818 -0.940 0.655  N18 A1LX2 26 
A1LX2 N22 N5  N 0 1 Y N N N N N -7.889  -25.604 -2.561 -5.390 1.495  0.892  N22 A1LX2 27 
A1LX2 O27 O1  O 0 1 N N N N N N -9.790  -25.828 0.372  -3.089 0.115  -1.382 O27 A1LX2 28 
A1LX2 O29 O2  O 0 1 N N N N N N -9.349  -29.397 1.211  -2.989 -2.840 0.470  O29 A1LX2 29 
A1LX2 O30 O3  O 0 1 N N N N N N -12.056 -27.479 -1.962 -0.498 0.832  0.801  O30 A1LX2 30 
A1LX2 H1  H1  H 0 1 N N N N N N -7.186  -22.776 -4.175 -7.963 3.354  -0.092 H1  A1LX2 31 
A1LX2 H2  H2  H 0 1 N N N N N N -9.870  -23.508 -0.903 -4.914 1.463  -2.415 H2  A1LX2 32 
A1LX2 H3  H3  H 0 1 N N N N N N -11.737 -30.382 3.550  -1.639 -4.992 -0.104 H3  A1LX2 33 
A1LX2 H4  H4  H 0 1 N N N N N N -14.106 -29.501 -2.827 1.459  0.569  2.146  H4  A1LX2 34 
A1LX2 H5  H5  H 0 1 N N N N N N -16.459 -29.262 -3.529 3.631  1.722  2.056  H5  A1LX2 35 
A1LX2 H6  H6  H 0 1 N N N N N N -15.099 -27.960 1.021  2.287  -1.273 -1.624 H6  A1LX2 36 
A1LX2 H7  H7  H 0 1 N N N N N N -9.554  -27.787 -2.150 -2.733 0.691  1.603  H7  A1LX2 37 
A1LX2 H8  H8  H 0 1 N N N N N N -8.533  -28.193 -0.729 -3.740 -0.770 1.475  H8  A1LX2 38 
A1LX2 H9  H9  H 0 1 N N N N N N -6.599  -25.175 -4.133 -6.907 2.442  1.939  H9  A1LX2 39 
A1LX2 H10 H10 H 0 1 N N N N N N -8.835  -21.917 -2.513 -6.964 2.865  -2.313 H10 A1LX2 40 
A1LX2 H11 H11 H 0 1 N N N N N N -11.198 -32.466 3.327  0.378  -6.044 -0.570 H11 A1LX2 41 
# 
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 
A1LX2 C24 C23 DOUB Y N 1  
A1LX2 C24 C25 SING Y N 2  
A1LX2 C23 N22 SING Y N 3  
A1LX2 F13 C10 SING N N 4  
A1LX2 N22 C21 DOUB Y N 5  
A1LX2 C25 C26 DOUB Y N 6  
A1LX2 C08 C07 DOUB Y N 7  
A1LX2 C08 C09 SING Y N 8  
A1LX2 C07 C06 SING Y N 9  
A1LX2 F12 C10 SING N N 10 
A1LX2 C10 C09 SING N N 11 
A1LX2 C10 F11 SING N N 12 
A1LX2 O30 C17 DOUB N N 13 
A1LX2 C21 C26 SING Y N 14 
A1LX2 C21 C20 SING N N 15 
A1LX2 C09 C14 DOUB Y N 16 
A1LX2 C19 C20 SING N N 17 
A1LX2 C19 N18 SING N N 18 
A1LX2 C17 N18 SING N N 19 
A1LX2 C17 N05 SING N N 20 
A1LX2 C06 N05 SING N N 21 
A1LX2 C06 C16 DOUB Y N 22 
A1LX2 C20 O27 DOUB N N 23 
A1LX2 N18 C28 SING N N 24 
A1LX2 N05 N04 SING N N 25 
A1LX2 C14 C16 SING Y N 26 
A1LX2 C14 F15 SING N N 27 
A1LX2 C28 O29 DOUB N N 28 
A1LX2 C28 C03 SING N N 29 
A1LX2 N04 C03 DOUB N N 30 
A1LX2 C03 C02 SING N N 31 
A1LX2 N01 C02 DOUB N N 32 
A1LX2 C24 H1  SING N N 33 
A1LX2 C26 H2  SING N N 34 
A1LX2 C02 H3  SING N N 35 
A1LX2 C07 H4  SING N N 36 
A1LX2 C08 H5  SING N N 37 
A1LX2 C16 H6  SING N N 38 
A1LX2 C19 H7  SING N N 39 
A1LX2 C19 H8  SING N N 40 
A1LX2 C23 H9  SING N N 41 
A1LX2 C25 H10 SING N N 42 
A1LX2 N01 H11 SING N N 43 
# 
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 
A1LX2 InChI            InChI                1.06  "InChI=1S/C18H11F4N5O3/c19-12-7-10(4-5-11(12)18(20,21)22)27-17(30)26(16(29)14(8-23)25-27)9-15(28)13-3-1-2-6-24-13/h1-8,23H,9H2/b23-8-" 
A1LX2 InChIKey         InChI                1.06  BYGLKGASANHTOA-NYAPKIOYSA-N                                                                                                            
A1LX2 SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1C(F)(F)F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O"                                                                              
A1LX2 SMILES           CACTVS               3.385 "Fc1cc(ccc1C(F)(F)F)N2N=C(C=N)C(=O)N(CC(=O)c3ccccn3)C2=O"                                                                              
A1LX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\C1=NN(C(=O)N(C1=O)CC(=O)c2ccccn2)c3ccc(c(c3)F)C(F)(F)F"                                                                       
A1LX2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)C(=O)CN2C(=O)C(=NN(C2=O)c3ccc(c(c3)F)C(F)(F)F)C=N"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1LX2 
_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-[3-fluoranyl-4-(trifluoromethyl)phenyl]-6-(iminomethyl)-4-(2-oxidanylidene-2-pyridin-2-yl-ethyl)-1,2,4-triazine-3,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LX2 "Create component" 2024-02-08 PDBJ 
A1LX2 "Modify name"      2024-02-20 PDBJ 
A1LX2 "Modify PCM"       2024-09-27 PDBE 
A1LX2 "Initial release"  2025-02-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1LX2 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
