data_FY3
# 
_chem_comp.id                                    FY3 
_chem_comp.name                                  2,3,5-trifluoro-L-tyrosine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H8 F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-13 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        235.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FY3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5CI3 
_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 
FY3 N   N   N 0 1 N N N Y Y N -27.546 -19.340 -15.075 2.005  1.370  1.209  N   FY3 1  
FY3 C   C   C 0 1 N N N Y N Y -26.087 -17.680 -16.079 3.724  0.056  0.102  C   FY3 2  
FY3 O   O   O 0 1 N N N Y N Y -25.728 -16.474 -16.032 4.415  1.046  0.140  O   FY3 3  
FY3 CA  CA  C 0 1 N N S Y N N -26.464 -18.396 -14.822 2.257  0.148  0.433  CA  FY3 4  
FY3 CB  CB  C 0 1 N N N N N N -25.265 -19.066 -14.192 1.443  0.190  -0.862 CB  FY3 5  
FY3 CG  CG  C 0 1 Y N N N N N -25.544 -19.799 -12.907 -0.027 0.158  -0.533 CG  FY3 6  
FY3 CD1 CD1 C 0 1 Y N N N N N -26.035 -19.114 -11.804 -0.640 -1.044 -0.221 CD1 FY3 7  
FY3 CD2 CD2 C 0 1 Y N N N N N -25.318 -21.159 -12.819 -0.761 1.329  -0.538 CD2 FY3 8  
FY3 CE1 CE1 C 0 1 Y N N N N N -26.308 -19.769 -10.614 -1.991 -1.076 0.082  CE1 FY3 9  
FY3 CE2 CE2 C 0 1 Y N N N N N -25.593 -21.811 -11.632 -2.111 1.303  -0.236 CE2 FY3 10 
FY3 CZ  CZ  C 0 1 Y N N N N N -26.083 -21.133 -10.534 -2.730 0.099  0.072  CZ  FY3 11 
FY3 OH  OH  O 0 1 N N N N N N -26.344 -21.830 -9.375  -4.057 0.072  0.368  OH  FY3 12 
FY3 F2  F2  F 0 1 N N N N N N -26.251 -17.814 -11.883 0.081  -2.187 -0.212 F2  FY3 13 
FY3 F3  F3  F 0 1 N N N N N N -26.785 -19.085 -9.562  -2.589 -2.248 0.386  F3  FY3 14 
FY3 F5  F5  F 0 1 N N N N N N -25.388 -23.108 -11.538 -2.827 2.449  -0.242 F5  FY3 15 
FY3 H   H1  H 0 1 N N N Y Y N -27.785 -19.809 -14.225 2.271  2.191  0.686  H1  FY3 16 
FY3 H2  H2  H 0 1 N Y N Y Y N -28.345 -18.847 -15.419 1.040  1.422  1.498  H2  FY3 17 
FY3 HA  H5  H 0 1 N N N Y N N -26.830 -17.643 -14.109 1.961  -0.722 1.020  H5  FY3 18 
FY3 H6  H6  H 0 1 N N N N N N -24.860 -19.789 -14.915 1.674  1.105  -1.407 H6  FY3 19 
FY3 H7  H7  H 0 1 N N N N N N -24.511 -18.292 -13.986 1.696  -0.673 -1.478 H7  FY3 20 
FY3 H8  H8  H 0 1 N N N N N N -24.932 -21.705 -13.667 -0.280 2.266  -0.777 H8  FY3 21 
FY3 H9  H9  H 0 1 N N N N N N -26.673 -21.233 -8.713  -4.253 0.190  1.308  H9  FY3 22 
FY3 OXT O1  O 0 1 N Y N Y N Y ?       ?       ?       4.263  -1.126 -0.235 O1  FY3 23 
FY3 HXT H3  H 0 1 N Y N Y N Y ?       ?       ?       5.208  -1.135 -0.439 H3  FY3 24 
# 
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 
FY3 C   O   DOUB N N 1  
FY3 C   CA  SING N N 2  
FY3 N   CA  SING N N 3  
FY3 CA  CB  SING N N 4  
FY3 CB  CG  SING N N 5  
FY3 CG  CD2 DOUB Y N 6  
FY3 CG  CD1 SING Y N 7  
FY3 CD2 CE2 SING Y N 8  
FY3 F2  CD1 SING N N 9  
FY3 CD1 CE1 DOUB Y N 10 
FY3 CE2 F5  SING N N 11 
FY3 CE2 CZ  DOUB Y N 12 
FY3 CE1 CZ  SING Y N 13 
FY3 CE1 F3  SING N N 14 
FY3 CZ  OH  SING N N 15 
FY3 N   H   SING N N 16 
FY3 N   H2  SING N N 17 
FY3 CA  HA  SING N N 18 
FY3 CB  H6  SING N N 19 
FY3 CB  H7  SING N N 20 
FY3 CD2 H8  SING N N 21 
FY3 OH  H9  SING N N 22 
FY3 C   OXT SING N N 23 
FY3 OXT HXT SING N N 24 
# 
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 
FY3 SMILES           ACDLabs              12.01 "NC(C(=O)O)Cc1cc(F)c(c(c1F)F)O"                                                                    
FY3 InChI            InChI                1.03  "InChI=1S/C9H8F3NO3/c10-4-1-3(2-5(13)9(15)16)6(11)7(12)8(4)14/h1,5,14H,2,13H2,(H,15,16)/t5-/m0/s1" 
FY3 InChIKey         InChI                1.03  AUJOGVIKYBGMRE-YFKPBYRVSA-N                                                                        
FY3 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1cc(F)c(O)c(F)c1F)C(O)=O"                                                               
FY3 SMILES           CACTVS               3.385 "N[CH](Cc1cc(F)c(O)c(F)c1F)C(O)=O"                                                                 
FY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(c(c(c(c1F)O)F)F)C[C@@H](C(=O)O)N"                                                             
FY3 SMILES           "OpenEye OEToolkits" 1.9.2 "c1c(c(c(c(c1F)O)F)F)CC(C(=O)O)N"                                                                  
# 
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 
FY3 "SYSTEMATIC NAME" ACDLabs              12.01 2,3,5-trifluoro-L-tyrosine                                                
FY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-[2,3,5-tris(fluoranyl)-4-oxidanyl-phenyl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FY3 "Create component" 2015-07-13 RCSB 
FY3 "Initial release"  2016-07-13 RCSB 
FY3 "Modify backbone"  2023-11-03 PDBE 
# 
