data_A1JCO
# 
_chem_comp.id                                    A1JCO 
_chem_comp.name                                  "(~{E})-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        321.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JCO 
_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        9R2J 
_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 
A1JCO C1  C1  C 0 1 N N N N N N 50.518 157.382 29.830 -0.872 -0.936 0.007  C1  A1JCO 1  
A1JCO C2  C2  C 0 1 Y N N N N N 50.453 158.732 30.278 -2.002 0.018  0.003  C2  A1JCO 2  
A1JCO F1  F1  F 0 1 N N N N N N 47.018 160.153 32.169 -6.228 -0.224 1.312  F1  A1JCO 3  
A1JCO C7  C3  C 0 1 N N N N N N 48.160 160.941 32.321 -5.786 -0.062 -0.005 C7  A1JCO 4  
A1JCO F2  F2  F 0 1 N N N N N N 47.936 162.159 32.033 -5.841 -1.292 -0.669 F2  A1JCO 5  
A1JCO F3  F3  F 0 1 N N N N N N 48.432 160.964 33.529 -6.607 0.860  -0.663 F3  A1JCO 6  
A1JCO C6  C4  C 0 1 Y N N N N N 49.284 160.458 31.515 -4.366 0.443  -0.000 C6  A1JCO 7  
A1JCO C8  C5  C 0 1 Y N N N N N 49.348 159.162 31.045 -3.317 -0.452 -0.001 C8  A1JCO 8  
A1JCO C5  C6  C 0 1 Y N N N N N 50.341 161.349 31.263 -4.118 1.805  0.005  C5  A1JCO 9  
A1JCO C4  C7  C 0 1 Y N N N N N 51.460 160.933 30.517 -2.818 2.277  0.010  C4  A1JCO 10 
A1JCO C3  C8  C 0 1 Y N N N N N 51.499 159.636 30.029 -1.759 1.393  0.008  C3  A1JCO 11 
A1JCO O1  O1  O 0 1 N N N N N N 49.709 156.544 30.206 -1.087 -2.135 0.008  O1  A1JCO 12 
A1JCO C9  C9  C 0 1 N N N N N N 51.535 156.924 28.800 0.503  -0.441 0.006  C9  A1JCO 13 
A1JCO C10 C10 C 0 1 N N N N N N 51.599 155.604 28.436 1.536  -1.312 0.004  C10 A1JCO 14 
A1JCO C11 C11 C 0 1 Y N N N N N 52.390 155.067 27.385 2.919  -0.813 0.002  C11 A1JCO 15 
A1JCO C12 C12 C 0 1 Y N N N N N 52.999 155.875 26.396 3.991  -1.713 0.001  C12 A1JCO 16 
A1JCO C13 C13 C 0 1 Y N N N N N 53.657 155.195 25.350 5.285  -1.237 -0.001 C13 A1JCO 17 
A1JCO C14 C14 C 0 1 Y N N N N N 53.646 153.818 25.240 5.525  0.126  -0.001 C14 A1JCO 18 
A1JCO N1  N1  N 0 1 N N N N N N 54.305 153.150 24.203 6.918  0.627  -0.004 N1  A1JCO 19 
A1JCO O3  O2  O 0 1 N N N N N N 54.266 151.790 24.202 7.849  -0.158 -0.005 O3  A1JCO 20 
A1JCO O2  O3  O 0 1 N N N N N N 54.976 153.844 23.347 7.133  1.826  -0.004 O2  A1JCO 21 
A1JCO C15 C15 C 0 1 Y N N N N N 53.041 153.069 26.227 4.471  1.022  0.000  C15 A1JCO 22 
A1JCO C16 C16 C 0 1 Y N N N N N 52.379 153.692 27.260 3.171  0.563  -0.004 C16 A1JCO 23 
A1JCO H8  H1  H 0 1 N N N N N N 48.547 158.472 31.265 -3.512 -1.514 -0.006 H8  A1JCO 24 
A1JCO H5  H2  H 0 1 N N N N N N 50.295 162.359 31.644 -4.943 2.501  0.007  H5  A1JCO 25 
A1JCO H4  H3  H 0 1 N N N N N N 52.276 161.614 30.328 -2.631 3.341  0.013  H4  A1JCO 26 
A1JCO H3  H4  H 0 1 N N N N N N 52.350 159.315 29.446 -0.744 1.763  0.012  H3  A1JCO 27 
A1JCO H9  H5  H 0 1 N N N N N N 52.209 157.640 28.353 0.694  0.622  0.005  H9  A1JCO 28 
A1JCO H10 H6  H 0 1 N N N N N N 50.993 154.909 28.999 1.344  -2.375 0.004  H10 A1JCO 29 
A1JCO H12 H7  H 0 1 N N N N N N 52.962 156.953 26.440 3.805  -2.777 0.002  H12 A1JCO 30 
A1JCO H13 H8  H 0 1 N N N N N N 54.189 155.772 24.608 6.113  -1.930 -0.002 H13 A1JCO 31 
A1JCO H15 H9  H 0 1 N N N N N N 53.087 151.991 26.189 4.667  2.084  -0.000 H15 A1JCO 32 
A1JCO H16 H10 H 0 1 N N N N N N 51.843 153.096 27.984 2.349  1.263  -0.007 H16 A1JCO 33 
# 
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 
A1JCO C7  F1  SING N N 1  
A1JCO C7  F2  SING N N 2  
A1JCO C7  F3  SING N N 3  
A1JCO C6  C7  SING N N 4  
A1JCO C6  C8  DOUB Y N 5  
A1JCO C6  C5  SING Y N 6  
A1JCO C2  C8  SING Y N 7  
A1JCO C5  C4  DOUB Y N 8  
A1JCO C4  C3  SING Y N 9  
A1JCO C2  C3  DOUB Y N 10 
A1JCO C2  C1  SING N N 11 
A1JCO C1  O1  DOUB N N 12 
A1JCO C1  C9  SING N N 13 
A1JCO C9  C10 DOUB N E 14 
A1JCO C11 C10 SING N N 15 
A1JCO C11 C12 DOUB Y N 16 
A1JCO C11 C16 SING Y N 17 
A1JCO C12 C13 SING Y N 18 
A1JCO C14 C13 DOUB Y N 19 
A1JCO C14 N1  SING N N 20 
A1JCO C14 C15 SING Y N 21 
A1JCO N1  O3  DOUB N N 22 
A1JCO N1  O2  DOUB N N 23 
A1JCO C15 C16 DOUB Y N 24 
A1JCO C8  H8  SING N N 25 
A1JCO C5  H5  SING N N 26 
A1JCO C4  H4  SING N N 27 
A1JCO C3  H3  SING N N 28 
A1JCO C9  H9  SING N N 29 
A1JCO C10 H10 SING N N 30 
A1JCO C12 H12 SING N N 31 
A1JCO C13 H13 SING N N 32 
A1JCO C15 H15 SING N N 33 
A1JCO C16 H16 SING N N 34 
# 
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 
A1JCO InChI            InChI                1.06  "InChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H" 
A1JCO InChIKey         InChI                1.06  ATSHMFNBWPTQLJ-UHFFFAOYSA-N                                                                      
A1JCO SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cccc(c1)C(=O)\C=C\c2ccc(cc2)[N](=O)=O"                                                
A1JCO SMILES           CACTVS               3.385 "FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccc(cc2)[N](=O)=O"                                                  
A1JCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C(=O)/C=C/c2ccc(cc2)N(=O)=O"                                                
A1JCO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C(=O)C=Cc2ccc(cc2)N(=O)=O"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JCO 
_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})-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JCO "Create component" 2025-05-09 PDBE 
A1JCO "Initial release"  2025-08-13 RCSB 
# 
