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 #