data_EI2
# 
_chem_comp.id                                    EI2 
_chem_comp.name                                  "1-{4-[4-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-{4-[4-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-06 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        334.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EI2 
_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        9Q1N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
EI2 N1  N1  N 0 1 N N N N N N 28.668 14.039 19.554 -0.081 0.627  0.195  N1  EI2 1  
EI2 C4  C1  C 0 1 Y N N N N N 25.737 12.036 20.817 2.834  -1.609 0.121  C4  EI2 2  
EI2 C5  C2  C 0 1 Y N N N N N 24.692 12.923 20.615 2.214  -2.845 0.207  C5  EI2 3  
EI2 C6  C3  C 0 1 Y N N N N N 24.992 14.173 20.058 0.837  -2.929 0.288  C6  EI2 4  
EI2 C7  C4  C 0 1 Y N N N N N 26.293 14.571 19.702 0.072  -1.779 0.285  C7  EI2 5  
EI2 C8  C5  C 0 1 Y N N N N N 27.388 13.719 19.868 0.689  -0.539 0.199  C8  EI2 6  
EI2 C10 C6  C 0 1 Y N N N N N 30.340 15.064 18.234 -2.266 1.367  0.908  C10 EI2 7  
EI2 C13 C7  C 0 1 N N N N N N 30.455 15.929 14.562 -5.733 0.298  -0.131 C13 EI2 8  
EI2 C15 C8  C 0 1 Y N N N N N 28.280 14.372 17.213 -2.069 -0.360 -0.754 C15 EI2 9  
EI2 C17 C9  C 0 1 N N N N N N 28.036 11.282 20.768 2.996  0.732  0.002  C17 EI2 10 
EI2 N   N2  N 0 1 N N N N N N 27.106 10.202 21.122 4.372  0.228  -0.042 N   EI2 11 
EI2 C   C10 C 0 1 N N N N N N 27.507 8.939  21.169 5.496  0.968  -0.125 C   EI2 12 
EI2 O   O1  O 0 1 N N N N N N 28.627 8.613  21.520 5.424  2.178  -0.171 O   EI2 13 
EI2 C1  C11 C 0 1 N N N N N N 26.512 7.892  20.747 6.842  0.291  -0.161 C1  EI2 14 
EI2 C11 C12 C 0 1 Y N N N N N 30.790 15.532 17.007 -3.642 1.285  0.825  C11 EI2 15 
EI2 C12 C13 C 0 1 Y N N N N N 29.980 15.418 15.885 -4.231 0.384  -0.043 C12 EI2 16 
EI2 C14 C14 C 0 1 Y N N N N N 28.723 14.842 15.987 -3.446 -0.437 -0.831 C14 EI2 17 
EI2 C16 C15 C 0 1 Y N N N N N 27.094 12.403 20.459 2.076  -0.457 0.111  C16 EI2 18 
EI2 C2  C16 C 0 1 N N N N N N 26.980 6.575  21.321 7.942  1.350  -0.256 C2  EI2 19 
EI2 C3  C17 C 0 1 N N N N N N 25.722 10.641 21.381 4.291  -1.234 0.022  C3  EI2 20 
EI2 C9  C18 C 0 1 Y N N N N N 29.081 14.485 18.344 -1.474 0.543  0.118  C9  EI2 21 
EI2 F   F1  F 0 1 N N N N N N 29.571 16.794 14.100 -6.103 -0.091 -1.423 F   EI2 22 
EI2 F1  F2  F 0 1 N N N N N N 31.616 16.532 14.725 -6.201 -0.643 0.792  F1  EI2 23 
EI2 F2  F3  F 0 1 N N N N N N 30.584 14.929 13.711 -6.290 1.549  0.156  F2  EI2 24 
EI2 H1  H1  H 0 1 N N N N N N 29.359 13.938 20.270 0.350  1.494  0.250  H1  EI2 25 
EI2 H2  H2  H 0 1 N N N N N N 23.678 12.659 20.879 2.809  -3.746 0.210  H2  EI2 26 
EI2 H3  H3  H 0 1 N N N N N N 24.181 14.868 19.893 0.359  -3.895 0.355  H3  EI2 27 
EI2 H4  H4  H 0 1 N N N N N N 26.449 15.557 19.291 -1.003 -1.845 0.354  H4  EI2 28 
EI2 H5  H5  H 0 1 N N N N N N 30.971 15.150 19.107 -1.806 2.073  1.583  H5  EI2 29 
EI2 H6  H6  H 0 1 N N N N N N 27.305 13.914 17.291 -1.457 -1.002 -1.369 H6  EI2 30 
EI2 H7  H7  H 0 1 N N N N N N 28.644 11.016 19.891 2.864  1.371  0.876  H7  EI2 31 
EI2 H8  H8  H 0 1 N N N N N N 28.697 11.534 21.610 2.780  1.298  -0.904 H8  EI2 32 
EI2 H9  H9  H 0 1 N N N N N N 25.514 8.141  21.138 6.979  -0.294 0.748  H9  EI2 33 
EI2 H10 H10 H 0 1 N N N N N N 26.471 7.832  19.649 6.895  -0.367 -1.028 H10 EI2 34 
EI2 H11 H11 H 0 1 N N N N N N 31.768 15.984 16.925 -4.258 1.925  1.439  H11 EI2 35 
EI2 H12 H12 H 0 1 N N N N N N 28.092 14.760 15.115 -3.910 -1.138 -1.509 H12 EI2 36 
EI2 H13 H13 H 0 1 N N N N N N 26.277 5.779  21.034 7.806  1.936  -1.165 H13 EI2 37 
EI2 H14 H14 H 0 1 N N N N N N 27.980 6.339  20.929 7.889  2.008  0.611  H14 EI2 38 
EI2 H15 H15 H 0 1 N N N N N N 27.024 6.648  22.418 8.916  0.861  -0.282 H15 EI2 39 
EI2 H16 H16 H 0 1 N N N N N N 25.497 10.646 22.458 4.826  -1.595 0.901  H16 EI2 40 
EI2 H17 H17 H 0 1 N N N N N N 24.994 10.004 20.857 4.724  -1.668 -0.879 H17 EI2 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 
EI2 F2  C13 SING N N 1  
EI2 F   C13 SING N N 2  
EI2 C13 F1  SING N N 3  
EI2 C13 C12 SING N N 4  
EI2 C12 C14 DOUB Y N 5  
EI2 C12 C11 SING Y N 6  
EI2 C14 C15 SING Y N 7  
EI2 C11 C10 DOUB Y N 8  
EI2 C15 C9  DOUB Y N 9  
EI2 C10 C9  SING Y N 10 
EI2 C9  N1  SING N N 11 
EI2 N1  C8  SING N N 12 
EI2 C7  C8  DOUB Y N 13 
EI2 C7  C6  SING Y N 14 
EI2 C8  C16 SING Y N 15 
EI2 C6  C5  DOUB Y N 16 
EI2 C16 C17 SING N N 17 
EI2 C16 C4  DOUB Y N 18 
EI2 C5  C4  SING Y N 19 
EI2 C1  C   SING N N 20 
EI2 C1  C2  SING N N 21 
EI2 C17 N   SING N N 22 
EI2 C4  C3  SING N N 23 
EI2 N   C   SING N N 24 
EI2 N   C3  SING N N 25 
EI2 C   O   DOUB N N 26 
EI2 N1  H1  SING N N 27 
EI2 C5  H2  SING N N 28 
EI2 C6  H3  SING N N 29 
EI2 C7  H4  SING N N 30 
EI2 C10 H5  SING N N 31 
EI2 C15 H6  SING N N 32 
EI2 C17 H7  SING N N 33 
EI2 C17 H8  SING N N 34 
EI2 C1  H9  SING N N 35 
EI2 C1  H10 SING N N 36 
EI2 C11 H11 SING N N 37 
EI2 C14 H12 SING N N 38 
EI2 C2  H13 SING N N 39 
EI2 C2  H14 SING N N 40 
EI2 C2  H15 SING N N 41 
EI2 C3  H16 SING N N 42 
EI2 C3  H17 SING N N 43 
# 
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 
EI2 SMILES           ACDLabs              14.52   "FC(F)(F)c1ccc(cc1)Nc1cccc2CN(Cc21)C(=O)CC"                                                                            
EI2 InChI            InChI                1.06    "InChI=1S/C18H17F3N2O/c1-2-17(24)23-10-12-4-3-5-16(15(12)11-23)22-14-8-6-13(7-9-14)18(19,20)21/h3-9,22H,2,10-11H2,1H3" 
EI2 InChIKey         InChI                1.06    FGRHMZADHPFIKZ-UHFFFAOYSA-N                                                                                            
EI2 SMILES_CANONICAL CACTVS               3.385   "CCC(=O)N1Cc2cccc(Nc3ccc(cc3)C(F)(F)F)c2C1"                                                                            
EI2 SMILES           CACTVS               3.385   "CCC(=O)N1Cc2cccc(Nc3ccc(cc3)C(F)(F)F)c2C1"                                                                            
EI2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1Cc2cccc(c2C1)Nc3ccc(cc3)C(F)(F)F"                                                                            
EI2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)N1Cc2cccc(c2C1)Nc3ccc(cc3)C(F)(F)F"                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
EI2 "SYSTEMATIC NAME" ACDLabs              14.52   "1-{4-[4-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}propan-1-one"   
EI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[4-[[4-(trifluoromethyl)phenyl]amino]-1,3-dihydroisoindol-2-yl]propan-1-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      EI2 
_pdbx_chem_comp_synonyms.name         "1-{4-[4-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EI2 "Create component" 2021-12-06 RCSB 
EI2 "Modify synonyms"  2025-08-15 RCSB 
EI2 "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            EI2 
_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               C2 
_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      ? 
# 
