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 #