data_EKY
# 
_chem_comp.id                                    EKY 
_chem_comp.name                                  "2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 F2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-26 
_chem_comp.pdbx_modified_date                    2023-12-29 
_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                        371.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EKY 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
EKY C10 C1  C 0 1 Y N N N N N ? ? ? -1.317 -0.884 0.354  C10 EKY 1  
EKY C13 C2  C 0 1 Y N N N N N ? ? ? 5.565  0.743  -0.007 C13 EKY 2  
EKY C15 C3  C 0 1 Y N N N N N ? ? ? 3.243  0.149  0.120  C15 EKY 3  
EKY C17 C4  C 0 1 Y N N N N N ? ? ? -0.577 -1.185 1.489  C17 EKY 4  
EKY C20 C5  C 0 1 Y N N N N N ? ? ? 4.235  1.113  0.120  C20 EKY 5  
EKY C21 C6  C 0 1 Y N N N N N ? ? ? -5.588 0.596  -1.429 C21 EKY 6  
EKY C22 C7  C 0 1 Y N N N N N ? ? ? -5.128 0.322  0.907  C22 EKY 7  
EKY C24 C8  C 0 1 Y N N N N N ? ? ? -6.880 0.993  -1.128 C24 EKY 8  
EKY C26 C9  C 0 1 Y N N N N N ? ? ? -7.295 1.056  0.188  C26 EKY 9  
EKY C07 C10 C 0 1 N N N N N N ? ? ? -3.309 -0.180 -0.737 C07 EKY 10 
EKY C08 C11 C 0 1 Y N N N N N ? ? ? 3.576  -1.189 -0.007 C08 EKY 11 
EKY C09 C12 C 0 1 Y N N N N N ? ? ? -4.713 0.257  -0.410 C09 EKY 12 
EKY C11 C13 C 0 1 Y N N N N N ? ? ? 1.310  -1.724 0.112  C11 EKY 13 
EKY C12 C14 C 0 1 Y N N N N N ? ? ? 4.912  -1.564 -0.135 C12 EKY 14 
EKY C14 C15 C 0 1 Y N N N N N ? ? ? 5.905  -0.596 -0.135 C14 EKY 15 
EKY C16 C16 C 0 1 Y N N N N N ? ? ? -0.742 -1.010 -0.902 C16 EKY 16 
EKY C18 C17 C 0 1 Y N N N N N ? ? ? 0.569  -1.429 -1.023 C18 EKY 17 
EKY C19 C18 C 0 1 Y N N N N N ? ? ? 0.733  -1.604 1.368  C19 EKY 18 
EKY C23 C19 C 0 1 Y N N N N N ? ? ? -6.419 0.724  1.207  C23 EKY 19 
EKY C25 C20 C 0 1 N N N N N N ? ? ? 6.116  3.053  0.116  C25 EKY 20 
EKY C27 C21 C 0 1 N N N N N N ? ? ? 7.340  3.970  0.089  C27 EKY 21 
EKY F01 F1  F 0 1 N N N N N N ? ? ? -5.182 0.534  -2.716 F01 EKY 22 
EKY F02 F2  F 0 1 N N N N N N ? ? ? -6.824 0.787  2.494  F02 EKY 23 
EKY N06 N1  N 0 1 N N N N N N ? ? ? 5.252  -2.916 -0.263 N06 EKY 24 
EKY O03 O1  O 0 1 N N N N N N ? ? ? -2.607 -0.472 0.473  O03 EKY 25 
EKY O04 O2  O 0 1 N N N N N N ? ? ? 2.600  -2.137 -0.007 O04 EKY 26 
EKY O05 O3  O 0 1 N N N N N N ? ? ? 6.538  1.693  -0.013 O05 EKY 27 
EKY H1  H1  H 0 1 N N N N N N ? ? ? 2.208  0.440  0.220  H1  EKY 28 
EKY H2  H2  H 0 1 N N N N N N ? ? ? -1.026 -1.091 2.467  H2  EKY 29 
EKY H3  H3  H 0 1 N N N N N N ? ? ? 3.973  2.156  0.220  H3  EKY 30 
EKY H4  H4  H 0 1 N N N N N N ? ? ? -4.446 0.058  1.701  H4  EKY 31 
EKY H5  H5  H 0 1 N N N N N N ? ? ? -7.563 1.253  -1.923 H5  EKY 32 
EKY H6  H6  H 0 1 N N N N N N ? ? ? -8.303 1.366  0.423  H6  EKY 33 
EKY H7  H7  H 0 1 N N N N N N ? ? ? -3.343 -1.073 -1.362 H7  EKY 34 
EKY H8  H8  H 0 1 N N N N N N ? ? ? -2.795 0.618  -1.271 H8  EKY 35 
EKY H9  H9  H 0 1 N N N N N N ? ? ? 6.941  -0.884 -0.234 H9  EKY 36 
EKY H10 H10 H 0 1 N N N N N N ? ? ? -1.319 -0.780 -1.785 H10 EKY 37 
EKY H11 H11 H 0 1 N N N N N N ? ? ? 1.018  -1.522 -2.000 H11 EKY 38 
EKY H12 H12 H 0 1 N N N N N N ? ? ? 1.310  -1.833 2.252  H12 EKY 39 
EKY H13 H13 H 0 1 N N N N N N ? ? ? 5.587  3.181  1.060  H13 EKY 40 
EKY H14 H14 H 0 1 N N N N N N ? ? ? 5.453  3.307  -0.710 H14 EKY 41 
EKY H15 H15 H 0 1 N N N N N N ? ? ? 8.004  3.716  0.915  H15 EKY 42 
EKY H16 H16 H 0 1 N N N N N N ? ? ? 7.870  3.842  -0.855 H16 EKY 43 
EKY H17 H17 H 0 1 N N N N N N ? ? ? 7.019  5.007  0.188  H17 EKY 44 
EKY H18 H18 H 0 1 N N N N N N ? ? ? 4.557  -3.593 -0.262 H18 EKY 45 
EKY H19 H19 H 0 1 N N N N N N ? ? ? 6.182  -3.176 -0.352 H19 EKY 46 
# 
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 
EKY N06 C12 SING N N 1  
EKY C14 C12 DOUB Y N 2  
EKY C14 C13 SING Y N 3  
EKY O05 C13 SING N N 4  
EKY O05 C25 SING N N 5  
EKY C12 C08 SING Y N 6  
EKY C13 C20 DOUB Y N 7  
EKY C25 C27 SING N N 8  
EKY C08 O04 SING N N 9  
EKY C08 C15 DOUB Y N 10 
EKY C20 C15 SING Y N 11 
EKY O04 C11 SING N N 12 
EKY C11 C19 DOUB Y N 13 
EKY C11 C18 SING Y N 14 
EKY C19 C17 SING Y N 15 
EKY C18 C16 DOUB Y N 16 
EKY C17 C10 DOUB Y N 17 
EKY C16 C10 SING Y N 18 
EKY C10 O03 SING N N 19 
EKY O03 C07 SING N N 20 
EKY C07 C09 SING N N 21 
EKY C22 C09 DOUB Y N 22 
EKY C22 C23 SING Y N 23 
EKY C09 C21 SING Y N 24 
EKY F02 C23 SING N N 25 
EKY C23 C26 DOUB Y N 26 
EKY C21 F01 SING N N 27 
EKY C21 C24 DOUB Y N 28 
EKY C26 C24 SING Y N 29 
EKY C15 H1  SING N N 30 
EKY C17 H2  SING N N 31 
EKY C20 H3  SING N N 32 
EKY C22 H4  SING N N 33 
EKY C24 H5  SING N N 34 
EKY C26 H6  SING N N 35 
EKY C07 H7  SING N N 36 
EKY C07 H8  SING N N 37 
EKY C14 H9  SING N N 38 
EKY C16 H10 SING N N 39 
EKY C18 H11 SING N N 40 
EKY C19 H12 SING N N 41 
EKY C25 H13 SING N N 42 
EKY C25 H14 SING N N 43 
EKY C27 H15 SING N N 44 
EKY C27 H16 SING N N 45 
EKY C27 H17 SING N N 46 
EKY N06 H18 SING N N 47 
EKY N06 H19 SING N N 48 
# 
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 
EKY SMILES           ACDLabs              12.01 "Fc1cc(COc2ccc(cc2)Oc2ccc(cc2N)OCC)c(F)cc1"                                                                                   
EKY InChI            InChI                1.06  "InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3" 
EKY InChIKey         InChI                1.06  YSUBLPUJDOWYDP-UHFFFAOYSA-N                                                                                                   
EKY SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1"                                                                                   
EKY SMILES           CACTVS               3.385 "CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1"                                                                                   
EKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(c(c1)N)Oc2ccc(cc2)OCc3cc(ccc3F)F"                                                                                   
EKY SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(c(c1)N)Oc2ccc(cc2)OCc3cc(ccc3F)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 
EKY "SYSTEMATIC NAME" ACDLabs              12.01 "2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline"        
EKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[[2,5-bis(fluoranyl)phenyl]methoxy]phenoxy]-5-ethoxy-aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EKY "Create component" 2023-04-26 RCSB 
EKY "Initial release"  2024-01-03 RCSB 
# 
