data_A1L4E
# 
_chem_comp.id                                    A1L4E 
_chem_comp.name                                  "5-azanyl-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H6 F7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-26 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        341.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4E 
_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        9JO3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L4E C1  C1  C 0 1 Y N N N N N 133.923 164.051 169.654 -0.429 -1.212 0.640  C1  A1L4E 1  
A1L4E C2  C2  C 0 1 Y N N N N N 133.819 163.662 168.336 -1.737 -1.203 0.183  C2  A1L4E 2  
A1L4E C3  C3  C 0 1 Y N N N N N 132.664 163.080 167.837 -2.392 -0.001 -0.021 C3  A1L4E 3  
A1L4E C4  C4  C 0 1 Y N N N N N 131.612 162.913 168.725 -1.742 1.195  0.231  C4  A1L4E 4  
A1L4E C5  C5  C 0 1 Y N N N N N 131.711 163.305 170.042 -0.434 1.191  0.687  C5  A1L4E 5  
A1L4E C6  C6  C 0 1 Y N N N N N 132.865 163.886 170.525 0.223  -0.014 0.898  C6  A1L4E 6  
A1L4E C8  C7  C 0 1 Y N N N N N 134.065 164.178 172.635 2.508  0.002  0.434  C8  A1L4E 7  
A1L4E C9  C8  C 0 1 Y N N N N N 134.914 163.057 172.554 3.835  -0.010 0.852  C9  A1L4E 8  
A1L4E C10 C9  C 0 1 Y N N N N N 136.041 163.002 173.345 4.855  0.007  -0.084 C10 A1L4E 9  
A1L4E C11 C10 C 0 1 Y N N N N N 136.327 164.049 174.190 4.552  0.037  -1.439 C11 A1L4E 10 
A1L4E C12 C11 C 0 1 Y N N N N N 135.512 165.152 174.271 3.226  0.049  -1.853 C12 A1L4E 11 
A1L4E C13 C12 C 0 1 Y N N N N N 134.378 165.210 173.484 2.208  0.031  -0.919 C13 A1L4E 12 
A1L4E C18 C13 C 0 1 N N N N N N 132.553 162.650 166.396 -3.815 0.007  -0.518 C18 A1L4E 13 
A1L4E F1  F1  F 0 1 N N N N N N 131.764 161.592 166.243 -4.690 -0.017 0.572  F1  A1L4E 14 
A1L4E F14 F2  F 0 1 N N N N N N 130.662 163.119 170.861 0.201  2.358  0.932  F14 A1L4E 15 
A1L4E F15 F3  F 0 1 N N N N N N 130.461 162.359 168.318 -2.383 2.368  0.031  F15 A1L4E 16 
A1L4E F16 F4  F 0 1 N N N N N N 135.069 164.615 170.075 0.209  -2.386 0.838  F16 A1L4E 17 
A1L4E F17 F5  F 0 1 N N N N N N 134.879 163.858 167.538 -2.374 -2.369 -0.064 F17 A1L4E 18 
A1L4E F2  F6  F 0 1 N N N N N N 133.729 162.323 165.873 -4.039 1.164  -1.272 F2  A1L4E 19 
A1L4E F3  F7  F 0 1 N N N N N N 132.051 163.603 165.621 -4.035 -1.120 -1.318 F3  A1L4E 20 
A1L4E N20 N1  N 0 1 N N N N N N 137.533 163.974 175.020 5.581  0.054  -2.386 N20 A1L4E 21 
A1L4E O19 O1  O 0 1 N N N N N N 134.622 162.017 171.720 4.130  -0.038 2.180  O19 A1L4E 22 
A1L4E O7  O2  O 0 1 N N N N N N 132.923 164.255 171.844 1.505  -0.021 1.352  O7  A1L4E 23 
A1L4E H1  H1  H 0 1 N N N N N N 136.695 162.143 173.302 5.886  -0.001 0.239  H1  A1L4E 24 
A1L4E H2  H2  H 0 1 N N N N N N 135.755 165.963 174.941 2.991  0.072  -2.907 H2  A1L4E 25 
A1L4E H3  H3  H 0 1 N N N N N N 133.733 166.074 173.537 1.178  0.040  -1.243 H3  A1L4E 26 
A1L4E H4  H4  H 0 1 N N N N N N 137.607 164.801 175.577 6.507  0.046  -2.097 H4  A1L4E 27 
A1L4E H5  H5  H 0 1 N N N N N N 137.477 163.174 175.617 5.369  0.075  -3.332 H5  A1L4E 28 
A1L4E H6  H6  H 0 1 N N N N N N 135.297 161.353 171.793 4.213  -0.930 2.545  H6  A1L4E 29 
# 
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 
A1L4E F3  C18 SING N N 1  
A1L4E F2  C18 SING N N 2  
A1L4E F1  C18 SING N N 3  
A1L4E C18 C3  SING N N 4  
A1L4E F17 C2  SING N N 5  
A1L4E C3  C2  DOUB Y N 6  
A1L4E C3  C4  SING Y N 7  
A1L4E F15 C4  SING N N 8  
A1L4E C2  C1  SING Y N 9  
A1L4E C4  C5  DOUB Y N 10 
A1L4E C1  F16 SING N N 11 
A1L4E C1  C6  DOUB Y N 12 
A1L4E C5  C6  SING Y N 13 
A1L4E C5  F14 SING N N 14 
A1L4E C6  O7  SING N N 15 
A1L4E O19 C9  SING N N 16 
A1L4E O7  C8  SING N N 17 
A1L4E C9  C8  DOUB Y N 18 
A1L4E C9  C10 SING Y N 19 
A1L4E C8  C13 SING Y N 20 
A1L4E C10 C11 DOUB Y N 21 
A1L4E C13 C12 DOUB Y N 22 
A1L4E C11 C12 SING Y N 23 
A1L4E C11 N20 SING N N 24 
A1L4E C10 H1  SING N N 25 
A1L4E C12 H2  SING N N 26 
A1L4E C13 H3  SING N N 27 
A1L4E N20 H4  SING N N 28 
A1L4E N20 H5  SING N N 29 
A1L4E O19 H6  SING N N 30 
# 
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 
A1L4E InChI            InChI                1.06  "InChI=1S/C13H6F7NO2/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)23-6-2-1-4(21)3-5(6)22/h1-3,22H,21H2" 
A1L4E InChIKey         InChI                1.06  XNVYOMVIMRCYCP-UHFFFAOYSA-N                                                                          
A1L4E SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(Oc2c(F)c(F)c(c(F)c2F)C(F)(F)F)c(O)c1"                                                        
A1L4E SMILES           CACTVS               3.385 "Nc1ccc(Oc2c(F)c(F)c(c(F)c2F)C(F)(F)F)c(O)c1"                                                        
A1L4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1N)O)Oc2c(c(c(c(c2F)F)C(F)(F)F)F)F"                                                        
A1L4E SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1N)O)Oc2c(c(c(c(c2F)F)C(F)(F)F)F)F"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L4E 
_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        "5-azanyl-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L4E "Create component" 2024-09-26 PDBJ 
A1L4E "Initial release"  2025-02-26 RCSB 
# 
