data_A1L6V
# 
_chem_comp.id                                    A1L6V 
_chem_comp.name                                  "(~{E})-~{N}-[2-(dimethylamino)-2-oxidanylidene-ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 F3 N2 O2" 
_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                        300.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6V 
_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        9KXU 
_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 
A1L6V N2  N1  N 0 1 N N N N N N 60.709 34.086 60.900 -6.791 -0.479 -0.002 N2  A1L6V 1  
A1L6V C2  C1  C 0 1 N N N N N N 64.440 39.960 62.510 0.286  1.308  0.004  C2  A1L6V 2  
A1L6V N1  N2  N 0 1 N N N N N N 62.526 37.229 61.356 -3.135 0.021  0.002  N1  A1L6V 3  
A1L6V C5  C2  C 0 1 N N N N N N 61.551 36.240 61.759 -4.519 0.500  -0.001 C5  A1L6V 4  
A1L6V C6  C3  C 0 1 N N N N N N 61.451 35.179 60.667 -5.458 -0.679 0.001  C6  A1L6V 5  
A1L6V C7  C4  C 0 1 N N N N N N 60.638 32.966 59.958 -7.327 0.885  -0.013 C7  A1L6V 6  
A1L6V C8  C5  C 0 1 N N N N N N 59.890 33.855 62.094 -7.704 -1.624 0.000  C8  A1L6V 7  
A1L6V C11 C6  C 0 1 Y N N N N N 67.309 42.913 61.584 4.295  -0.079 0.004  C11 A1L6V 8  
A1L6V C14 C7  C 0 1 N N N N N N 68.315 43.940 61.250 5.719  -0.572 -0.004 C14 A1L6V 9  
A1L6V C13 C8  C 0 1 Y N N N N N 66.020 41.010 60.892 2.737  1.739  0.006  C13 A1L6V 10 
A1L6V C12 C9  C 0 1 Y N N N N N 66.957 41.989 60.606 4.037  1.281  0.004  C12 A1L6V 11 
A1L6V C4  C10 C 0 1 N N N N N N 62.896 38.150 62.212 -2.116 0.903  0.001  C4  A1L6V 12 
A1L6V C1  C11 C 0 1 Y N N N N N 65.427 40.954 62.162 1.677  0.827  0.007  C1  A1L6V 13 
A1L6V C3  C12 C 0 1 N N N N N N 63.901 39.097 61.734 -0.733 0.425  0.004  C3  A1L6V 14 
A1L6V O1  O1  O 0 1 N N N N N N 62.059 35.344 59.604 -5.015 -1.808 0.005  O1  A1L6V 15 
A1L6V O2  O2  O 0 1 N N N N N N 62.403 38.179 63.335 -2.347 2.098  -0.003 O2  A1L6V 16 
A1L6V C9  C13 C 0 1 Y N N N N N 65.791 41.888 63.147 1.946  -0.546 0.012  C9  A1L6V 17 
A1L6V C10 C14 C 0 1 Y N N N N N 66.732 42.863 62.854 3.252  -0.989 0.005  C10 A1L6V 18 
A1L6V F1  F1  F 0 1 N N N N N N 69.529 43.446 61.166 6.536  0.353  0.655  F1  A1L6V 19 
A1L6V F2  F2  F 0 1 N N N N N N 68.064 44.510 60.098 5.790  -1.806 0.650  F2  A1L6V 20 
A1L6V F3  F3  F 0 1 N N N N N N 68.387 44.935 62.100 6.154  -0.719 -1.326 F3  A1L6V 21 
A1L6V H1  H1  H 0 1 N N N N N N 64.120 39.943 63.541 0.082  2.368  0.000  H1  A1L6V 22 
A1L6V H2  H2  H 0 1 N N N N N N 62.914 37.210 60.434 -2.951 -0.932 0.005  H2  A1L6V 23 
A1L6V H3  H3  H 0 1 N N N N N N 60.572 36.721 61.899 -4.696 1.106  0.887  H3  A1L6V 24 
A1L6V H4  H4  H 0 1 N N N N N N 61.867 35.771 62.703 -4.693 1.101  -0.893 H4  A1L6V 25 
A1L6V H5  H5  H 0 1 N N N N N N 59.972 32.189 60.361 -7.465 1.229  1.013  H5  A1L6V 26 
A1L6V H6  H6  H 0 1 N N N N N N 60.245 33.322 58.994 -6.629 1.545  -0.526 H6  A1L6V 27 
A1L6V H7  H7  H 0 1 N N N N N N 61.644 32.546 59.811 -8.285 0.895  -0.531 H7  A1L6V 28 
A1L6V H8  H8  H 0 1 N N N N N N 59.974 34.719 62.770 -7.127 -2.549 0.004  H8  A1L6V 29 
A1L6V H9  H9  H 0 1 N N N N N N 58.839 33.723 61.798 -8.334 -1.586 0.889  H9  A1L6V 30 
A1L6V H10 H10 H 0 1 N N N N N N 60.242 32.950 62.611 -8.331 -1.591 -0.891 H10 A1L6V 31 
A1L6V H11 H11 H 0 1 N N N N N N 65.746 40.289 60.136 2.537  2.801  0.002  H11 A1L6V 32 
A1L6V H12 H12 H 0 1 N N N N N N 67.412 42.035 59.628 4.856  1.985  0.004  H12 A1L6V 33 
A1L6V H13 H13 H 0 1 N N N N N N 64.197 39.068 60.696 -0.528 -0.636 0.008  H13 A1L6V 34 
A1L6V H14 H14 H 0 1 N N N N N N 65.340 41.846 64.127 1.133  -1.257 0.013  H14 A1L6V 35 
A1L6V H15 H15 H 0 1 N N N N N N 67.018 43.582 63.607 3.461  -2.048 -0.000 H15 A1L6V 36 
# 
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 
A1L6V O1  C6  DOUB N N 1  
A1L6V C7  N2  SING N N 2  
A1L6V F2  C14 SING N N 3  
A1L6V C12 C13 DOUB Y N 4  
A1L6V C12 C11 SING Y N 5  
A1L6V C6  N2  SING N N 6  
A1L6V C6  C5  SING N N 7  
A1L6V C13 C1  SING Y N 8  
A1L6V N2  C8  SING N N 9  
A1L6V F1  C14 SING N N 10 
A1L6V C14 C11 SING N N 11 
A1L6V C14 F3  SING N N 12 
A1L6V N1  C5  SING N N 13 
A1L6V N1  C4  SING N N 14 
A1L6V C11 C10 DOUB Y N 15 
A1L6V C3  C4  SING N N 16 
A1L6V C3  C2  DOUB N E 17 
A1L6V C1  C2  SING N N 18 
A1L6V C1  C9  DOUB Y N 19 
A1L6V C4  O2  DOUB N N 20 
A1L6V C10 C9  SING Y N 21 
A1L6V C2  H1  SING N N 22 
A1L6V N1  H2  SING N N 23 
A1L6V C5  H3  SING N N 24 
A1L6V C5  H4  SING N N 25 
A1L6V C7  H5  SING N N 26 
A1L6V C7  H6  SING N N 27 
A1L6V C7  H7  SING N N 28 
A1L6V C8  H8  SING N N 29 
A1L6V C8  H9  SING N N 30 
A1L6V C8  H10 SING N N 31 
A1L6V C13 H11 SING N N 32 
A1L6V C12 H12 SING N N 33 
A1L6V C3  H13 SING N N 34 
A1L6V C9  H14 SING N N 35 
A1L6V C10 H15 SING N N 36 
# 
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 
A1L6V InChI            InChI                1.06  "InChI=1S/C14H15F3N2O2/c1-19(2)13(21)9-18-12(20)8-5-10-3-6-11(7-4-10)14(15,16)17/h3-8H,9H2,1-2H3,(H,18,20)/b8-5+" 
A1L6V InChIKey         InChI                1.06  NGZJOWYKBKCEMX-VMPITWQZSA-N                                                                                       
A1L6V SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F"                                                                        
A1L6V SMILES           CACTVS               3.385 "CN(C)C(=O)CNC(=O)C=Cc1ccc(cc1)C(F)(F)F"                                                                          
A1L6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)CNC(=O)/C=C/c1ccc(cc1)C(F)(F)F"                                                                        
A1L6V SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)CNC(=O)C=Cc1ccc(cc1)C(F)(F)F"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L6V 
_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-(dimethylamino)-2-oxidanylidene-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 
A1L6V "Create component" 2024-12-10 PDBJ 
A1L6V "Initial release"  2025-12-10 RCSB 
# 
