data_A1LX1
# 
_chem_comp.id                                    A1LX1 
_chem_comp.name                                  "6-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 F3 N5 O2" 
_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                        389.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LX1 
_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        8Y7T 
_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 
A1LX1 C10 C1  C 0 1 Y N N N N N -16.438 -0.634 -0.569 3.220  1.368  -0.698 C10 A1LX1 1  
A1LX1 C17 C2  C 0 1 Y N N N N N -14.992 -2.600 -1.881 2.907  -0.971 0.751  C17 A1LX1 2  
A1LX1 C20 C3  C 0 1 N N N N N N -9.417  -1.620 -2.033 -2.917 -0.118 0.664  C20 A1LX1 3  
A1LX1 C21 C4  C 0 1 N N N N N N -8.691  -2.829 -2.640 -3.493 0.433  -0.641 C21 A1LX1 4  
A1LX1 C22 C5  C 0 1 Y N N N N N -7.424  -2.412 -3.396 -4.715 1.262  -0.341 C22 A1LX1 5  
A1LX1 C24 C6  C 0 1 Y N N N N N -5.452  -2.973 -4.689 -5.912 3.321  -0.506 C24 A1LX1 6  
A1LX1 C26 C7  C 0 1 Y N N N N N -6.026  -0.712 -4.118 -6.800 1.417  0.627  C26 A1LX1 7  
A1LX1 C02 C8  C 0 1 N N N N N N -10.266 -2.630 0.137  -1.835 -2.253 0.139  C02 A1LX1 8  
A1LX1 C03 C9  C 0 1 N N N N N N -11.413 -2.985 1.034  -0.595 -3.000 -0.148 C03 A1LX1 9  
A1LX1 C04 C10 C 0 1 N N N N N N -11.220 -3.661 2.391  -0.636 -4.447 -0.417 C04 A1LX1 10 
A1LX1 C08 C11 C 0 1 Y N N N N N -14.393 -1.810 -0.920 1.833  -0.441 0.047  C08 A1LX1 11 
A1LX1 C09 C12 C 0 1 Y N N N N N -15.104 -0.828 -0.248 1.996  0.729  -0.683 C09 A1LX1 12 
A1LX1 C11 C13 C 0 1 Y N N N N N -17.028 -1.429 -1.539 4.285  0.840  0.009  C11 A1LX1 13 
A1LX1 C12 C14 C 0 1 N N N N N N -18.492 -1.214 -1.889 5.620  1.540  -0.009 C12 A1LX1 14 
A1LX1 C16 C15 C 0 1 Y N N N N N -16.316 -2.417 -2.203 4.129  -0.328 0.733  C16 A1LX1 15 
A1LX1 C18 C16 C 0 1 N N N N N N -11.884 -1.690 -1.523 -0.505 -0.358 0.340  C18 A1LX1 16 
A1LX1 C23 C17 C 0 1 Y N N N N N -6.602  -3.360 -4.003 -4.782 2.568  -0.788 C23 A1LX1 17 
A1LX1 C25 C18 C 0 1 Y N N N N N -5.171  -1.613 -4.745 -6.936 2.730  0.218  C25 A1LX1 18 
A1LX1 F13 F1  F 0 1 N N N N N N -18.977 -2.217 -2.682 6.643  0.597  0.138  F13 A1LX1 19 
A1LX1 F14 F2  F 0 1 N N N N N N -18.623 0.009  -2.468 5.777  2.214  -1.225 F14 A1LX1 20 
A1LX1 F15 F3  F 0 1 N N N N N N -19.173 -1.218 -0.741 5.679  2.459  1.044  F15 A1LX1 21 
A1LX1 N05 N1  N 0 1 N N N N N N -10.871 -4.859 2.426  0.460  -5.090 -0.668 N05 A1LX1 22 
A1LX1 N06 N2  N 0 1 N N N N N N -12.758 -2.688 0.622  0.546  -2.347 -0.160 N06 A1LX1 23 
A1LX1 N07 N3  N 0 1 N N N N N N -13.010 -2.051 -0.615 0.591  -1.084 0.073  N07 A1LX1 24 
A1LX1 N19 N4  N 0 1 N N N N N N -10.510 -1.986 -1.129 -1.729 -0.923 0.372  N19 A1LX1 25 
A1LX1 N27 N5  N 0 1 Y N N N N N -7.105  -1.130 -3.476 -5.711 0.731  0.342  N27 A1LX1 26 
A1LX1 O01 O1  O 0 1 N N N N N N -9.171  -2.889 0.490  -2.916 -2.811 0.161  O01 A1LX1 27 
A1LX1 O28 O2  O 0 1 N N N N N N -12.076 -1.163 -2.566 -0.393 0.833  0.556  O28 A1LX1 28 
A1LX1 H1  H1  H 0 1 N N N N N N -17.013 0.130  -0.068 3.347  2.278  -1.265 H1  A1LX1 29 
A1LX1 H2  H2  H 0 1 N N N N N N -14.418 -3.365 -2.382 2.784  -1.881 1.320  H2  A1LX1 30 
A1LX1 H3  H3  H 0 1 N N N N N N -8.686  -1.022 -1.470 -2.643 0.710  1.319  H3  A1LX1 31 
A1LX1 H4  H4  H 0 1 N N N N N N -9.832  -1.015 -2.853 -3.664 -0.739 1.158  H4  A1LX1 32 
A1LX1 H5  H5  H 0 1 N N N N N N -9.371  -3.339 -3.339 -2.746 1.055  -1.135 H5  A1LX1 33 
A1LX1 H6  H6  H 0 1 N N N N N N -8.412  -3.520 -1.831 -3.767 -0.394 -1.296 H6  A1LX1 34 
A1LX1 H7  H7  H 0 1 N N N N N N -4.806  -3.700 -5.158 -5.992 4.345  -0.842 H7  A1LX1 35 
A1LX1 H8  H8  H 0 1 N N N N N N -5.806  0.345  -4.156 -7.595 0.948  1.189  H8  A1LX1 36 
A1LX1 H9  H9  H 0 1 N N N N N N -11.383 -3.111 3.306  -1.579 -4.973 -0.405 H9  A1LX1 37 
A1LX1 H10 H10 H 0 1 N N N N N N -14.627 -0.226 0.511  1.166  1.140  -1.239 H10 A1LX1 38 
A1LX1 H11 H11 H 0 1 N N N N N N -16.791 -3.029 -2.956 4.964  -0.739 1.280  H11 A1LX1 39 
A1LX1 H12 H12 H 0 1 N N N N N N -6.859  -4.407 -3.941 -3.965 2.996  -1.349 H12 A1LX1 40 
A1LX1 H13 H13 H 0 1 N N N N N N -4.297  -1.259 -5.271 -7.830 3.288  0.456  H13 A1LX1 41 
A1LX1 H14 H14 H 0 1 N N N N N N -10.776 -5.194 3.363  0.434  -6.043 -0.845 H14 A1LX1 42 
# 
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 
A1LX1 C25 C24 DOUB Y N 1  
A1LX1 C25 C26 SING Y N 2  
A1LX1 C24 C23 SING Y N 3  
A1LX1 C26 N27 DOUB Y N 4  
A1LX1 C23 C22 DOUB Y N 5  
A1LX1 N27 C22 SING Y N 6  
A1LX1 C22 C21 SING N N 7  
A1LX1 F13 C12 SING N N 8  
A1LX1 C21 C20 SING N N 9  
A1LX1 O28 C18 DOUB N N 10 
A1LX1 F14 C12 SING N N 11 
A1LX1 C16 C17 DOUB Y N 12 
A1LX1 C16 C11 SING Y N 13 
A1LX1 C20 N19 SING N N 14 
A1LX1 C12 C11 SING N N 15 
A1LX1 C12 F15 SING N N 16 
A1LX1 C17 C08 SING Y N 17 
A1LX1 C11 C10 DOUB Y N 18 
A1LX1 C18 N19 SING N N 19 
A1LX1 C18 N07 SING N N 20 
A1LX1 N19 C02 SING N N 21 
A1LX1 C08 N07 SING N N 22 
A1LX1 C08 C09 DOUB Y N 23 
A1LX1 N07 N06 SING N N 24 
A1LX1 C10 C09 SING Y N 25 
A1LX1 C02 O01 DOUB N N 26 
A1LX1 C02 C03 SING N N 27 
A1LX1 N06 C03 DOUB N N 28 
A1LX1 C03 C04 SING N N 29 
A1LX1 C04 N05 DOUB N N 30 
A1LX1 C10 H1  SING N N 31 
A1LX1 C17 H2  SING N N 32 
A1LX1 C20 H3  SING N N 33 
A1LX1 C20 H4  SING N N 34 
A1LX1 C21 H5  SING N N 35 
A1LX1 C21 H6  SING N N 36 
A1LX1 C24 H7  SING N N 37 
A1LX1 C26 H8  SING N N 38 
A1LX1 C04 H9  SING N N 39 
A1LX1 C09 H10 SING N N 40 
A1LX1 C16 H11 SING N N 41 
A1LX1 C23 H12 SING N N 42 
A1LX1 C25 H13 SING N N 43 
A1LX1 N05 H14 SING N N 44 
# 
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 
A1LX1 InChI            InChI                1.06  "InChI=1S/C18H14F3N5O2/c19-18(20,21)12-4-6-14(7-5-12)26-17(28)25(16(27)15(11-22)24-26)10-8-13-3-1-2-9-23-13/h1-7,9,11,22H,8,10H2/b22-11-" 
A1LX1 InChIKey         InChI                1.06  YEBJSFQNRVLLRG-JJFYIABZSA-N                                                                                                               
A1LX1 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc(cc1)N2N=C(C=N)C(=O)N(CCc3ccccn3)C2=O"                                                                                      
A1LX1 SMILES           CACTVS               3.385 "FC(F)(F)c1ccc(cc1)N2N=C(C=N)C(=O)N(CCc3ccccn3)C2=O"                                                                                      
A1LX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\C1=NN(C(=O)N(C1=O)CCc2ccccn2)c3ccc(cc3)C(F)(F)F"                                                                                 
A1LX1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CCN2C(=O)C(=NN(C2=O)c3ccc(cc3)C(F)(F)F)C=N"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LX1 
_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-(iminomethyl)-4-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-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 
A1LX1 "Create component" 2024-02-08 PDBJ 
A1LX1 "Modify PCM"       2024-09-27 PDBE 
A1LX1 "Initial release"  2025-02-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1LX1 
_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               C04 
_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      ? 
# 
