data_E8Y
# 
_chem_comp.id                                    E8Y 
_chem_comp.name                                  "4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 F3 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        303.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E8Y 
_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        7T2J 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
E8Y N1  N1  N 0 1 N N N N N N 27.149 8.277  20.785 4.678  1.028  -0.065 N1  E8Y 1  
E8Y C4  C1  C 0 1 Y N N N N N 29.482 13.248 18.692 -1.033 -0.195 -0.490 C4  E8Y 2  
E8Y C5  C2  C 0 1 Y N N N N N 29.792 13.193 17.335 -2.105 0.539  0.002  C5  E8Y 3  
E8Y C6  C3  C 0 1 Y N N N N N 30.093 14.371 16.646 -3.395 0.078  -0.177 C6  E8Y 4  
E8Y C7  C4  C 0 1 N N N N N N 30.440 14.422 15.193 -4.559 0.873  0.356  C7  E8Y 5  
E8Y C8  C5  C 0 1 Y N N N N N 30.094 15.597 17.287 -3.620 -1.111 -0.846 C8  E8Y 6  
E8Y C10 C6  C 0 1 Y N N N N N 29.491 14.491 19.320 -1.263 -1.389 -1.162 C10 E8Y 7  
E8Y C13 C7  C 0 1 Y N N N N N 25.182 11.349 20.655 3.300  -2.377 0.754  C13 E8Y 8  
E8Y C15 C8  C 0 1 N N N N N N 25.918 8.917  21.277 4.939  -0.354 0.350  C15 E8Y 9  
E8Y N   N2  N 0 1 N N N N N N 26.196 6.492  19.885 6.373  2.823  -0.400 N   E8Y 10 
E8Y C   C9  C 0 1 N N N N N N 27.192 6.973  20.489 5.600  2.005  -0.247 C   E8Y 11 
E8Y C1  C10 C 0 1 N N N N N N 28.256 9.234  20.590 3.228  1.150  -0.251 C1  E8Y 12 
E8Y C11 C11 C 0 1 Y N N N N N 26.910 12.812 19.734 0.979  -1.930 0.376  C11 E8Y 13 
E8Y C12 C12 C 0 1 Y N N N N N 25.596 12.579 20.143 1.985  -2.803 0.741  C12 E8Y 14 
E8Y C14 C13 C 0 1 Y N N N N N 26.114 10.323 20.767 3.614  -1.070 0.418  C14 E8Y 15 
E8Y C2  C14 C 0 1 Y N N N N N 27.498 10.517 20.356 2.613  -0.191 0.060  C2  E8Y 16 
E8Y C3  C15 C 0 1 Y N N N N N 27.913 11.840 19.807 1.289  -0.619 0.041  C3  E8Y 17 
E8Y C9  C16 C 0 1 Y N N N N N 29.791 15.654 18.631 -2.555 -1.843 -1.338 C9  E8Y 18 
E8Y F   F1  F 0 1 N N N N N N 29.627 15.286 14.612 -5.754 0.211  0.054  F   E8Y 19 
E8Y F1  F2  F 0 1 N N N N N N 30.344 13.233 14.627 -4.437 1.005  1.744  F1  E8Y 20 
E8Y F2  F3  F 0 1 N N N N N N 31.674 14.876 15.096 -4.567 2.142  -0.234 F2  E8Y 21 
E8Y N2  N3  N 0 1 N N N N N N 29.180 12.115 19.392 0.272  0.271  -0.315 N2  E8Y 22 
E8Y H1  H1  H 0 1 N N N N N N 29.800 12.245 16.818 -1.931 1.467  0.525  H1  E8Y 23 
E8Y H2  H2  H 0 1 N N N N N N 30.329 16.499 16.741 -4.630 -1.468 -0.985 H2  E8Y 24 
E8Y H3  H3  H 0 1 N N N N N N 29.258 14.549 20.373 -0.432 -1.959 -1.550 H3  E8Y 25 
E8Y H4  H4  H 0 1 N N N N N N 24.157 11.197 20.959 4.086  -3.065 1.027  H4  E8Y 26 
E8Y H5  H5  H 0 1 N N N N N N 25.857 8.888  22.375 5.586  -0.842 -0.379 H5  E8Y 27 
E8Y H6  H6  H 0 1 N N N N N N 25.019 8.451  20.847 5.415  -0.361 1.330  H6  E8Y 28 
E8Y H9  H9  H 0 1 N N N N N N 28.872 8.965  19.719 2.831  1.905  0.427  H9  E8Y 29 
E8Y H10 H10 H 0 1 N N N N N N 28.894 9.300  21.484 3.010  1.427  -1.282 H10 E8Y 30 
E8Y H11 H11 H 0 1 N N N N N N 27.164 13.787 19.344 -0.048 -2.264 0.362  H11 E8Y 31 
E8Y H12 H12 H 0 1 N N N N N N 24.875 13.379 20.060 1.747  -3.823 1.002  H12 E8Y 32 
E8Y H13 H13 H 0 1 N N N N N N 29.788 16.604 19.145 -2.734 -2.772 -1.860 H13 E8Y 33 
E8Y H14 H14 H 0 1 N N N N N N 29.912 11.468 19.606 0.473  1.211  -0.442 H14 E8Y 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 
E8Y F   C7  SING N N 1  
E8Y F1  C7  SING N N 2  
E8Y F2  C7  SING N N 3  
E8Y C7  C6  SING N N 4  
E8Y C6  C8  DOUB Y N 5  
E8Y C6  C5  SING Y N 6  
E8Y C8  C9  SING Y N 7  
E8Y C5  C4  DOUB Y N 8  
E8Y C9  C10 DOUB Y N 9  
E8Y C4  C10 SING Y N 10 
E8Y C4  N2  SING N N 11 
E8Y N2  C3  SING N N 12 
E8Y C11 C3  DOUB Y N 13 
E8Y C11 C12 SING Y N 14 
E8Y C3  C2  SING Y N 15 
E8Y N   C   TRIP N N 16 
E8Y C12 C13 DOUB Y N 17 
E8Y C2  C1  SING N N 18 
E8Y C2  C14 DOUB Y N 19 
E8Y C   N1  SING N N 20 
E8Y C1  N1  SING N N 21 
E8Y C13 C14 SING Y N 22 
E8Y C14 C15 SING N N 23 
E8Y N1  C15 SING N N 24 
E8Y C5  H1  SING N N 25 
E8Y C8  H2  SING N N 26 
E8Y C10 H3  SING N N 27 
E8Y C13 H4  SING N N 28 
E8Y C15 H5  SING N N 29 
E8Y C15 H6  SING N N 30 
E8Y C1  H9  SING N N 31 
E8Y C1  H10 SING N N 32 
E8Y C11 H11 SING N N 33 
E8Y C12 H12 SING N N 34 
E8Y C9  H13 SING N N 35 
E8Y N2  H14 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 
E8Y SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N"                                                                 
E8Y InChI            InChI                1.03  "InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2" 
E8Y InChIKey         InChI                1.03  YMCWQMXCTIOSFB-UHFFFAOYSA-N                                                                             
E8Y SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1"                                                                 
E8Y SMILES           CACTVS               3.385 "FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1"                                                                 
E8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F"                                                               
E8Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)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 
E8Y "SYSTEMATIC NAME" ACDLabs              12.01 "4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile"   
E8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[3-(trifluoromethyl)phenyl]amino]-1,3-dihydroisoindole-2-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E8Y "Create component" 2021-12-06 RCSB 
E8Y "Initial release"  2023-06-14 RCSB 
E8Y "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            E8Y 
_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               C 
_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      ? 
# 
