data_FY2 # _chem_comp.id FY2 _chem_comp.name 2,3-difluoro-L-tyrosine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 F2 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 217.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FY2 _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 5CI1 _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 FY2 N N N 0 1 N N N Y Y N -26.217 -19.356 -15.081 1.702 1.149 1.029 N FY2 1 FY2 CA CA C 0 1 N N S Y N N -25.114 -18.434 -14.762 2.070 -0.160 0.472 CA FY2 2 FY2 CB CB C 0 1 N N N N N N -24.004 -19.147 -14.011 1.264 -0.416 -0.802 CB FY2 3 FY2 CG CG C 0 1 Y N N N N N -24.359 -19.642 -12.637 -0.199 -0.527 -0.458 CG FY2 4 FY2 CD1 CD1 C 0 1 Y N N N N N -24.053 -20.928 -12.198 -0.974 0.616 -0.356 CD1 FY2 5 FY2 CE1 CE1 C 0 1 Y N N N N N -24.382 -21.362 -10.925 -2.319 0.515 -0.039 CE1 FY2 6 FY2 CZ CZ C 0 1 Y N N N N N -25.031 -20.513 -10.059 -2.887 -0.734 0.176 CZ FY2 7 FY2 OH OH O 0 1 N N N N N N -25.347 -20.949 -8.781 -4.207 -0.837 0.486 OH FY2 8 FY2 CE2 CE2 C 0 1 Y N N N N N -25.338 -19.213 -10.459 -2.106 -1.876 0.073 CE2 FY2 9 FY2 CD2 CD2 C 0 1 Y N N N N N -25.001 -18.786 -11.747 -0.767 -1.770 -0.249 CD2 FY2 10 FY2 C C C 0 1 N N N Y N Y -24.665 -17.734 -16.036 3.542 -0.171 0.146 C FY2 11 FY2 O O O 0 1 N N N Y N Y -24.300 -16.526 -16.025 4.137 0.871 0.007 O FY2 12 FY2 F2 F2 F 0 1 N N N N N N -23.408 -21.775 -12.987 -0.418 1.829 -0.565 F2 FY2 13 FY2 F3 F3 F 0 1 N N N N N N -24.067 -22.605 -10.533 -3.076 1.629 0.061 F3 FY2 14 FY2 H H H 0 1 N N N Y Y N -26.517 -19.819 -14.247 1.893 1.889 0.370 H FY2 15 FY2 H2 H1 H 0 1 N Y N Y Y N -26.981 -18.840 -15.468 0.734 1.161 1.316 H1 FY2 16 FY2 HA HA H 0 1 N N N Y N N -25.512 -17.658 -14.091 1.854 -0.939 1.202 HA FY2 17 FY2 HB1 HB1 H 0 1 N N N N N N -23.692 -20.014 -14.612 1.411 0.409 -1.498 HB1 FY2 18 FY2 HB2 HB2 H 0 1 N N N N N N -23.161 -18.448 -13.911 1.599 -1.345 -1.264 HB2 FY2 19 FY2 HH HH H 0 1 N N N N N N -25.789 -20.253 -8.309 -4.786 -0.925 -0.283 HH FY2 20 FY2 HE2 HE2 H 0 1 N N N N N N -25.834 -18.539 -9.777 -2.547 -2.848 0.240 HE2 FY2 21 FY2 HD2 HD2 H 0 1 N N N N N N -25.242 -17.779 -12.055 -0.161 -2.661 -0.333 HD2 FY2 22 FY2 OXT O1 O 0 1 N Y N Y N Y -24.731 -18.419 -17.172 4.190 -1.338 0.011 O1 FY2 23 FY2 HXT H2 H 0 1 N Y N Y N Y -24.471 -17.860 -17.895 5.133 -1.295 -0.198 H2 FY2 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 FY2 C O DOUB N N 1 FY2 C CA SING N N 2 FY2 N CA SING N N 3 FY2 CA CB SING N N 4 FY2 CB CG SING N N 5 FY2 F2 CD1 SING N N 6 FY2 CG CD1 DOUB Y N 7 FY2 CG CD2 SING Y N 8 FY2 CD1 CE1 SING Y N 9 FY2 CD2 CE2 DOUB Y N 10 FY2 CE1 F3 SING N N 11 FY2 CE1 CZ DOUB Y N 12 FY2 CE2 CZ SING Y N 13 FY2 CZ OH SING N N 14 FY2 N H SING N N 15 FY2 N H2 SING N N 16 FY2 CA HA SING N N 17 FY2 CB HB1 SING N N 18 FY2 CB HB2 SING N N 19 FY2 OH HH SING N N 20 FY2 CE2 HE2 SING N N 21 FY2 CD2 HD2 SING N N 22 FY2 C OXT SING N N 23 FY2 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 FY2 SMILES ACDLabs 12.01 "NC(Cc1c(c(F)c(O)cc1)F)C(=O)O" FY2 InChI InChI 1.03 "InChI=1S/C9H9F2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/t5-/m0/s1" FY2 InChIKey InChI 1.03 XWNMQLVJIYFCFZ-YFKPBYRVSA-N FY2 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(O)c(F)c1F)C(O)=O" FY2 SMILES CACTVS 3.385 "N[CH](Cc1ccc(O)c(F)c1F)C(O)=O" FY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1C[C@@H](C(=O)O)N)F)F)O" FY2 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1CC(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 FY2 "SYSTEMATIC NAME" ACDLabs 12.01 2,3-difluoro-L-tyrosine FY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-[2,3-bis(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 FY2 "Create component" 2015-07-13 RCSB FY2 "Initial release" 2016-06-22 RCSB FY2 "Modify backbone" 2023-11-03 PDBE #