data_A1JC8
# 
_chem_comp.id                                    A1JC8 
_chem_comp.name                                  "(~{E})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H11 F3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-12 
_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                        320.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JC8 
_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        9R3J 
_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 
A1JC8 FAH F1  F 0 1 N N N N N N 47.961 159.791 33.111 -6.108 0.447  -1.324 FAH A1JC8 1  
A1JC8 CAG C1  C 0 1 N N N N N N 47.669 159.747 32.047 -5.685 0.256  -0.004 CAG A1JC8 2  
A1JC8 FAI F2  F 0 1 N N N N N N 47.422 160.861 31.580 -5.655 1.488  0.658  FAI A1JC8 3  
A1JC8 FAJ F3  F 0 1 N N N N N N 46.672 158.944 31.797 -6.574 -0.604 0.650  FAJ A1JC8 4  
A1JC8 CAF C2  C 0 1 Y N N N N N 48.868 159.294 31.272 -4.306 -0.350 -0.002 CAF A1JC8 5  
A1JC8 CAA C3  C 0 1 Y N N N N N 49.002 158.025 30.734 -3.195 0.468  0.004  CAA A1JC8 6  
A1JC8 CAE C4  C 0 1 Y N N N N N 49.900 160.203 31.024 -4.156 -1.726 0.001  CAE A1JC8 7  
A1JC8 CAD C5  C 0 1 Y N N N N N 50.999 159.796 30.272 -2.893 -2.290 0.005  CAD A1JC8 8  
A1JC8 CAC C6  C 0 1 Y N N N N N 51.143 158.523 29.753 -1.773 -1.484 0.005  CAC A1JC8 9  
A1JC8 CAB C7  C 0 1 Y N N N N N 50.132 157.611 29.974 -1.917 -0.095 0.007  CAB A1JC8 10 
A1JC8 CAK C8  C 0 1 N N N N N N 50.203 156.269 29.508 -0.722 0.775  0.006  CAK A1JC8 11 
A1JC8 OAM O1  O 0 1 N N N N N N 49.391 155.431 29.900 -0.850 1.986  0.007  OAM A1JC8 12 
A1JC8 CAL C9  C 0 1 N N N N N N 51.222 155.800 28.492 0.575  0.200  0.004  CAL A1JC8 13 
A1JC8 CAO C10 C 0 1 N N N N N N 51.292 154.459 28.160 1.668  0.997  0.003  CAO A1JC8 14 
A1JC8 CAN C11 C 0 1 Y N N N N N 52.071 153.933 27.112 3.010  0.401  0.001  CAN A1JC8 15 
A1JC8 CAP C12 C 0 1 Y N N N N N 52.148 152.548 26.904 4.141  1.224  0.000  CAP A1JC8 16 
A1JC8 CAQ C13 C 0 1 Y N N N N N 52.776 152.098 25.801 5.396  0.653  -0.001 CAQ A1JC8 17 
A1JC8 OAU O2  O 0 1 Y N N N N N 52.999 150.799 25.411 6.665  1.122  -0.003 OAU A1JC8 18 
A1JC8 CAV C14 C 0 1 Y N N N N N 53.744 150.899 24.116 7.472  0.055  -0.005 CAV A1JC8 19 
A1JC8 OAW O3  O 0 1 Y N N N N N 54.011 152.243 23.881 6.852  -0.981 -0.005 OAW A1JC8 20 
A1JC8 CAR C15 C 0 1 Y N N N N N 53.353 152.923 24.924 5.536  -0.746 -0.003 CAR A1JC8 21 
A1JC8 CAS C16 C 0 1 Y N N N N N 53.310 154.246 25.097 4.401  -1.558 -0.002 CAS A1JC8 22 
A1JC8 CAT C17 C 0 1 Y N N N N N 52.644 154.797 26.162 3.159  -0.995 0.005  CAT A1JC8 23 
A1JC8 H1  H1  H 0 1 N N N N N N 48.208 157.312 30.900 -3.313 1.541  0.005  H1  A1JC8 24 
A1JC8 H2  H2  H 0 1 N N N N N N 49.846 161.210 31.411 -5.029 -2.362 0.001  H2  A1JC8 25 
A1JC8 H3  H3  H 0 1 N N N N N N 51.783 160.515 30.084 -2.783 -3.365 0.008  H3  A1JC8 26 
A1JC8 H4  H4  H 0 1 N N N N N N 52.023 158.250 29.190 -0.788 -1.926 0.007  H4  A1JC8 27 
A1JC8 H5  H5  H 0 1 N N N N N N 51.892 156.509 28.028 0.689  -0.874 0.002  H5  A1JC8 28 
A1JC8 H6  H6  H 0 1 N N N N N N 50.707 153.766 28.747 1.554  2.070  0.005  H6  A1JC8 29 
A1JC8 H7  H7  H 0 1 N N N N N N 51.714 151.858 27.612 4.032  2.299  0.001  H7  A1JC8 30 
A1JC8 H8  H8  H 0 1 N N N N N N 54.024 150.074 23.478 8.551  0.114  -0.006 H8  A1JC8 31 
A1JC8 H9  H9  H 0 1 N N N N N N 53.807 154.892 24.388 4.506  -2.633 -0.003 H9  A1JC8 32 
A1JC8 H10 H10 H 0 1 N N N N N N 52.562 155.869 26.268 2.283  -1.627 0.006  H10 A1JC8 33 
A1JC8 H11 H11 H 0 1 N N N N N N 54.523 152.619 23.175 7.253  -1.861 -0.006 H11 A1JC8 34 
# 
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 
A1JC8 OAW CAV DOUB Y N 1  
A1JC8 OAW CAR SING Y N 2  
A1JC8 CAV OAU SING Y N 3  
A1JC8 CAR CAS DOUB Y N 4  
A1JC8 CAR CAQ SING Y N 5  
A1JC8 CAS CAT SING Y N 6  
A1JC8 OAU CAQ SING Y N 7  
A1JC8 CAQ CAP DOUB Y N 8  
A1JC8 CAT CAN DOUB Y N 9  
A1JC8 CAP CAN SING Y N 10 
A1JC8 CAN CAO SING N N 11 
A1JC8 CAO CAL DOUB N E 12 
A1JC8 CAL CAK SING N N 13 
A1JC8 CAK OAM DOUB N N 14 
A1JC8 CAK CAB SING N N 15 
A1JC8 CAC CAB DOUB Y N 16 
A1JC8 CAC CAD SING Y N 17 
A1JC8 CAB CAA SING Y N 18 
A1JC8 CAD CAE DOUB Y N 19 
A1JC8 CAA CAF DOUB Y N 20 
A1JC8 CAE CAF SING Y N 21 
A1JC8 CAF CAG SING N N 22 
A1JC8 FAI CAG SING N N 23 
A1JC8 FAJ CAG SING N N 24 
A1JC8 CAG FAH SING N N 25 
A1JC8 CAA H1  SING N N 26 
A1JC8 CAE H2  SING N N 27 
A1JC8 CAD H3  SING N N 28 
A1JC8 CAC H4  SING N N 29 
A1JC8 CAL H5  SING N N 30 
A1JC8 CAO H6  SING N N 31 
A1JC8 CAP H7  SING N N 32 
A1JC8 CAV H8  SING N N 33 
A1JC8 CAS H9  SING N N 34 
A1JC8 CAT H10 SING N N 35 
A1JC8 OAW H11 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 
A1JC8 InChI            InChI                1.06  "InChI=1S/C17H11F3O3/c18-17(19,20)13-3-1-2-12(9-13)14(21)6-4-11-5-7-15-16(8-11)23-10-22-15/h1-10,22H/b6-4+" 
A1JC8 InChIKey         InChI                1.06  FQIMIDFHNGYPLI-GQCTYLIASA-N                                                                                 
A1JC8 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccc3[oH]coc3c2"                                                              
A1JC8 SMILES           CACTVS               3.385 "FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccc3[oH]coc3c2"                                                                
A1JC8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C(=O)/C=C/c2ccc3c(c2)OC=[OH]3"                                                         
A1JC8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C(=O)C=Cc2ccc3c(c2)OC=[OH]3"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JC8 
_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-(1,3-benzodioxol-5-yl)-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 
A1JC8 "Create component" 2025-05-12 PDBE 
A1JC8 "Initial release"  2025-08-13 RCSB 
# 
