data_51T
# 
_chem_comp.id                                    51T 
_chem_comp.name                                  2,3,6-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                     51T 
_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        5CI2 
_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 
51T N   N   N 0 1 N N N Y Y N 26.866 19.312 -14.847 -1.968 1.257  -1.145 N   51T 1  
51T CA  CA  C 0 1 N N S Y N N 25.802 18.378 -14.614 -2.061 -0.055 -0.490 CA  51T 2  
51T C   C   C 0 1 N N N Y N Y 25.400 17.711 -15.890 -3.503 -0.354 -0.168 C   51T 3  
51T O   O   O 0 1 N N N Y N Y 25.052 16.522 -15.870 -4.308 0.545  -0.111 O   51T 4  
51T CB  CB  C 0 1 N N N N N N 24.602 19.019 -13.928 -1.243 -0.039 0.803  CB  51T 5  
51T CG  CG  C 0 1 Y N N N N N 24.845 19.732 -12.583 0.216  0.139  0.472  CG  51T 6  
51T CD1 CD1 C 0 1 Y N N N N N 25.479 19.097 -11.539 1.014  -0.971 0.247  CD1 51T 7  
51T CD2 CD2 C 0 1 Y N N N N N 24.412 21.049 -12.424 0.757  1.410  0.387  CD2 51T 8  
51T CE1 CE1 C 0 1 Y N N N N N 25.686 19.780 -10.331 2.355  -0.809 -0.058 CE1 51T 9  
51T CE2 CE2 C 0 1 Y N N N N N 24.616 21.725 -11.228 2.097  1.575  0.082  CE2 51T 10 
51T CZ  CZ  C 0 1 Y N N N N N 25.250 21.096 -10.184 2.899  0.467  -0.138 CZ  51T 11 
51T OH  OH  O 0 1 N N N N N N 25.454 21.777 -8.983  4.216  0.627  -0.437 OH  51T 12 
51T F2  F2  F 0 1 N N N N N N 25.889 17.872 -11.655 0.484  -2.211 0.326  F2  51T 13 
51T F3  F3  F 0 1 N N N N N N 26.316 19.156 -9.289  3.134  -1.891 -0.277 F3  51T 14 
51T F6  F6  F 0 1 N N N N N N 23.820 21.639 -13.383 -0.025 2.491  0.601  F6  51T 15 
51T H   H1  H 0 1 N N N Y Y N 27.122 19.748 -13.984 -2.447 1.253  -2.033 H1  51T 16 
51T H2  H2  H 0 1 N Y N Y Y N 27.657 18.829 -15.224 -2.324 1.987  -0.545 H2  51T 17 
51T HA  H4  H 0 1 N N N Y N N 26.177 17.595 -13.939 -1.671 -0.823 -1.157 H4  51T 18 
51T H6  H6  H 0 1 N N N N N N 24.184 19.762 -14.623 -1.575 0.786  1.433  H6  51T 19 
51T H7  H7  H 0 1 N N N N N N 23.862 18.225 -13.750 -1.383 -0.980 1.334  H7  51T 20 
51T H8  H8  H 0 1 N N N N N N 24.276 22.744 -11.119 2.517  2.568  0.016  H8  51T 21 
51T H9  H9  H 0 1 N N N N N N 25.902 21.208 -8.368  4.398  0.705  -1.383 H9  51T 22 
51T OXT O1  O 0 1 N Y N Y N Y 25.440 18.432 -17.007 -3.892 -1.619 0.054  O1  51T 23 
51T HXT H3  H 0 1 N Y N Y N Y 25.168 17.894 -17.741 -4.827 -1.762 0.257  H3  51T 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 
51T C   O   DOUB N N 1  
51T C   CA  SING N N 2  
51T N   CA  SING N N 3  
51T CA  CB  SING N N 4  
51T CB  CG  SING N N 5  
51T F6  CD2 SING N N 6  
51T CG  CD2 DOUB Y N 7  
51T CG  CD1 SING Y N 8  
51T CD2 CE2 SING Y N 9  
51T F2  CD1 SING N N 10 
51T CD1 CE1 DOUB Y N 11 
51T CE2 CZ  DOUB Y N 12 
51T CE1 CZ  SING Y N 13 
51T CE1 F3  SING N N 14 
51T CZ  OH  SING N N 15 
51T N   H   SING N N 16 
51T N   H2  SING N N 17 
51T CA  HA  SING N N 18 
51T CB  H6  SING N N 19 
51T CB  H7  SING N N 20 
51T CE2 H8  SING N N 21 
51T OH  H9  SING N N 22 
51T C   OXT SING N N 23 
51T 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 
51T SMILES           ACDLabs              12.01 "NC(Cc1c(cc(c(c1F)F)O)F)C(=O)O"                                                                    
51T InChI            InChI                1.03  "InChI=1S/C9H8F3NO3/c10-4-2-6(14)8(12)7(11)3(4)1-5(13)9(15)16/h2,5,14H,1,13H2,(H,15,16)/t5-/m0/s1" 
51T InChIKey         InChI                1.03  LVKGBSFEYFVENX-YFKPBYRVSA-N                                                                        
51T SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1c(F)cc(O)c(F)c1F)C(O)=O"                                                               
51T SMILES           CACTVS               3.385 "N[CH](Cc1c(F)cc(O)c(F)c1F)C(O)=O"                                                                 
51T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(c(c(c(c1F)C[C@@H](C(=O)O)N)F)F)O"                                                             
51T SMILES           "OpenEye OEToolkits" 1.9.2 "c1c(c(c(c(c1F)CC(C(=O)O)N)F)F)O"                                                                  
# 
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 
51T "SYSTEMATIC NAME" ACDLabs              12.01 2,3,6-trifluoro-L-tyrosine                                                
51T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-[2,3,6-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 
51T "Create component" 2015-07-13 RCSB 
51T "Initial release"  2016-06-22 RCSB 
51T "Modify backbone"  2023-11-03 PDBE 
# 
