data_A1L6W
# 
_chem_comp.id                                    A1L6W 
_chem_comp.name                                  "(~{E})-~{N}-[2-oxidanylidene-2-(3-oxidanylidenepiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        355.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6W 
_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        9KXV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L6W C1  C1  C 0 1 N N N N N N 61.878 34.753 59.025 -4.060 -0.799 -0.395 C1  A1L6W 1  
A1L6W C2  C2  C 0 1 N N N N N N 61.931 35.853 60.075 -3.139 0.394  -0.370 C2  A1L6W 2  
A1L6W C3  C3  C 0 1 N N N N N N 63.231 37.811 60.667 -0.745 0.835  -0.256 C3  A1L6W 3  
A1L6W C4  C4  C 0 1 N N N N N N 64.133 38.872 60.186 0.643  0.377  -0.177 C4  A1L6W 4  
A1L6W C5  C5  C 0 1 N N N N N N 64.636 39.829 60.918 1.648  1.276  -0.142 C5  A1L6W 5  
A1L6W C6  C6  C 0 1 Y N N N N N 65.657 40.812 60.520 3.044  0.816  -0.062 C6  A1L6W 6  
A1L6W C10 C7  C 0 1 Y N N N N N 66.975 42.764 61.137 5.394  1.306  0.054  C10 A1L6W 7  
A1L6W C12 C8  C 0 1 N N N N N N 68.619 43.760 59.553 7.101  -0.520 0.169  C12 A1L6W 8  
A1L6W C13 C9  C 0 1 N N N N N N 60.313 33.427 60.365 -5.982 0.728  -0.522 C13 A1L6W 9  
A1L6W C14 C10 C 0 1 N N N N N N 59.904 32.010 60.484 -7.183 0.772  0.382  C14 A1L6W 10 
A1L6W C15 C11 C 0 1 N N N N N N 61.204 31.331 58.518 -7.225 -1.673 0.738  C15 A1L6W 11 
A1L6W C16 C12 C 0 1 N N N N N N 60.957 32.724 58.061 -6.321 -1.762 -0.493 C16 A1L6W 12 
A1L6W N1  N1  N 0 1 N N N N N N 61.070 33.686 59.168 -5.394 -0.619 -0.467 N1  A1L6W 13 
A1L6W O1  O1  O 0 1 N N N N N N 62.583 34.840 58.025 -3.601 -1.920 -0.356 O1  A1L6W 14 
A1L6W N2  N2  N 0 1 N N N N N N 62.980 36.820 59.821 -1.750 -0.063 -0.291 N2  A1L6W 15 
A1L6W O2  O2  O 0 1 N N N N N N 62.726 37.830 61.768 -0.993 2.026  -0.291 O2  A1L6W 16 
A1L6W C7  C13 C 0 1 Y N N N N N 66.299 40.818 59.267 3.333  -0.552 -0.028 C7  A1L6W 17 
A1L6W C8  C14 C 0 1 Y N N N N N 67.247 41.773 58.943 4.643  -0.975 0.047  C8  A1L6W 18 
A1L6W C9  C15 C 0 1 Y N N N N N 67.578 42.752 59.877 5.671  -0.049 0.087  C9  A1L6W 19 
A1L6W C11 C16 C 0 1 Y N N N N N 66.025 41.803 61.433 4.089  1.745  -0.026 C11 A1L6W 20 
A1L6W F1  F1  F 0 1 N N N N N N 68.826 43.903 58.275 7.865  0.429  0.856  F1  A1L6W 21 
A1L6W F2  F2  F 0 1 N N N N N N 69.790 43.436 60.102 7.151  -1.741 0.850  F2  A1L6W 22 
A1L6W F3  F3  F 0 1 N N N N N N 68.375 44.948 60.002 7.612  -0.684 -1.122 F3  A1L6W 23 
A1L6W N3  N3  N 0 1 N N N N N N 60.578 31.106 59.807 -7.744 -0.322 0.901  N3  A1L6W 24 
A1L6W O3  O3  O 0 1 N N N N N N 58.943 31.739 61.219 -7.664 1.852  0.653  O3  A1L6W 25 
A1L6W H1  H1  H 0 1 N N N N N N 60.964 36.377 60.084 -3.277 0.979  -1.280 H1  A1L6W 26 
A1L6W H2  H2  H 0 1 N N N N N N 62.108 35.392 61.058 -3.368 1.012  0.498  H2  A1L6W 27 
A1L6W H3  H3  H 0 1 N N N N N N 64.401 38.857 59.140 0.863  -0.680 -0.146 H3  A1L6W 28 
A1L6W H4  H4  H 0 1 N N N N N N 64.261 39.908 61.928 1.429  2.333  -0.173 H4  A1L6W 29 
A1L6W H5  H5  H 0 1 N N N N N N 67.246 43.511 61.868 6.202  2.022  0.082  H5  A1L6W 30 
A1L6W H6  H6  H 0 1 N N N N N N 60.931 33.690 61.236 -6.287 0.951  -1.545 H6  A1L6W 31 
A1L6W H7  H7  H 0 1 N N N N N N 59.410 34.055 60.353 -5.248 1.463  -0.191 H7  A1L6W 32 
A1L6W H8  H8  H 0 1 N N N N N N 60.784 30.628 57.783 -8.058 -2.365 0.622  H8  A1L6W 33 
A1L6W H9  H9  H 0 1 N N N N N N 62.288 31.165 58.607 -6.652 -1.946 1.624  H9  A1L6W 34 
A1L6W H10 H10 H 0 1 N N N N N N 61.695 32.982 57.287 -5.756 -2.694 -0.467 H10 A1L6W 35 
A1L6W H11 H11 H 0 1 N N N N N N 59.944 32.786 57.636 -6.927 -1.724 -1.398 H11 A1L6W 36 
A1L6W H12 H12 H 0 1 N N N N N N 63.528 36.739 58.988 -1.552 -1.013 -0.263 H12 A1L6W 37 
A1L6W H13 H13 H 0 1 N N N N N N 66.046 40.059 58.541 2.531  -1.275 -0.059 H13 A1L6W 38 
A1L6W H14 H14 H 0 1 N N N N N N 67.726 41.759 57.975 4.868  -2.031 0.074  H14 A1L6W 39 
A1L6W H15 H15 H 0 1 N N N N N N 65.552 41.820 62.404 3.874  2.803  -0.056 H15 A1L6W 40 
A1L6W H16 H16 H 0 1 N N N N N N 60.665 30.195 60.211 -8.554 -0.209 1.423  H16 A1L6W 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 
A1L6W O1  C1  DOUB N N 1  
A1L6W C16 C15 SING N N 2  
A1L6W C16 N1  SING N N 3  
A1L6W F1  C12 SING N N 4  
A1L6W C15 N3  SING N N 5  
A1L6W C8  C7  DOUB Y N 6  
A1L6W C8  C9  SING Y N 7  
A1L6W C1  N1  SING N N 8  
A1L6W C1  C2  SING N N 9  
A1L6W N1  C13 SING N N 10 
A1L6W C7  C6  SING Y N 11 
A1L6W C12 C9  SING N N 12 
A1L6W C12 F3  SING N N 13 
A1L6W C12 F2  SING N N 14 
A1L6W N3  C14 SING N N 15 
A1L6W N2  C2  SING N N 16 
A1L6W N2  C3  SING N N 17 
A1L6W C9  C10 DOUB Y N 18 
A1L6W C4  C3  SING N N 19 
A1L6W C4  C5  DOUB N E 20 
A1L6W C13 C14 SING N N 21 
A1L6W C14 O3  DOUB N N 22 
A1L6W C6  C5  SING N N 23 
A1L6W C6  C11 DOUB Y N 24 
A1L6W C3  O2  DOUB N N 25 
A1L6W C10 C11 SING Y N 26 
A1L6W C2  H1  SING N N 27 
A1L6W C2  H2  SING N N 28 
A1L6W C4  H3  SING N N 29 
A1L6W C5  H4  SING N N 30 
A1L6W C10 H5  SING N N 31 
A1L6W C13 H6  SING N N 32 
A1L6W C13 H7  SING N N 33 
A1L6W C15 H8  SING N N 34 
A1L6W C15 H9  SING N N 35 
A1L6W C16 H10 SING N N 36 
A1L6W C16 H11 SING N N 37 
A1L6W N2  H12 SING N N 38 
A1L6W C7  H13 SING N N 39 
A1L6W C8  H14 SING N N 40 
A1L6W C11 H15 SING N N 41 
A1L6W N3  H16 SING N N 42 
# 
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 
A1L6W InChI            InChI                1.06  "InChI=1S/C16H16F3N3O3/c17-16(18,19)12-4-1-11(2-5-12)3-6-13(23)21-9-15(25)22-8-7-20-14(24)10-22/h1-6H,7-10H2,(H,20,24)(H,21,23)/b6-3+" 
A1L6W InChIKey         InChI                1.06  SQCPJGHMDVTIRR-ZZXKWVIFSA-N                                                                                                            
A1L6W SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc(/C=C/C(=O)NCC(=O)N2CCNC(=O)C2)cc1"                                                                                      
A1L6W SMILES           CACTVS               3.385 "FC(F)(F)c1ccc(C=CC(=O)NCC(=O)N2CCNC(=O)C2)cc1"                                                                                        
A1L6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1/C=C/C(=O)NCC(=O)N2CCNC(=O)C2)C(F)(F)F"                                                                                      
A1L6W SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=CC(=O)NCC(=O)N2CCNC(=O)C2)C(F)(F)F"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L6W 
_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        "(~{E})-~{N}-[2-oxidanylidene-2-(3-oxidanylidenepiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6W "Create component" 2024-12-10 PDBJ 
A1L6W "Initial release"  2025-12-10 RCSB 
# 
