data_F2F # _chem_comp.id F2F _chem_comp.name 3,4-difluoro-L-phenylalanine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 F2 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-20 _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 201.170 _chem_comp.one_letter_code F _chem_comp.three_letter_code F2F _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 3D3V _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 F2F O O O 0 1 N N N Y N Y 31.866 -16.417 -4.149 -4.149 -0.982 -0.081 O F2F 1 F2F C C C 0 1 N N N Y N Y 32.195 -17.525 -3.780 -3.539 0.045 0.096 C F2F 2 F2F CA CA C 0 1 N N S Y N N 31.112 -18.530 -3.507 -2.069 0.001 0.424 CA F2F 3 F2F N N N 0 1 N N N Y Y N 31.062 -18.951 -2.097 -1.721 -1.332 0.935 N F2F 4 F2F CB CB C 0 1 N N N N N N 29.786 -17.878 -3.955 -1.255 0.290 -0.839 CB F2F 5 F2F CG CG C 0 1 Y N N N N N 28.628 -18.687 -3.433 0.208 0.368 -0.488 CG F2F 6 F2F CD2 CD2 C 0 1 Y N N N N N 28.389 -19.937 -3.992 0.988 -0.773 -0.526 CD2 F2F 7 F2F CE2 CE2 C 0 1 Y N N N N N 27.361 -20.718 -3.502 2.332 -0.703 -0.204 CE2 F2F 8 F2F F2 F2 F 0 1 N N N N N N 27.095 -21.915 -4.024 3.096 -1.817 -0.241 F2 F2F 9 F2F CZ CZ C 0 1 Y N N N N N 26.574 -20.267 -2.478 2.895 0.512 0.157 CZ F2F 10 F2F F1 F1 F 0 1 N N N N N N 25.588 -21.076 -2.067 4.207 0.583 0.471 F1 F2F 11 F2F CE1 CE1 C 0 1 Y N N N N N 26.804 -19.019 -1.903 2.111 1.652 0.194 CE1 F2F 12 F2F CD1 CD1 C 0 1 Y N N N N N 27.837 -18.228 -2.385 0.770 1.580 -0.134 CD1 F2F 13 F2F OXT OXT O 0 1 N Y N Y N Y 33.574 -17.864 -3.609 -4.169 1.226 -0.004 OXT F2F 14 F2F HA HA H 0 1 N N N Y N N 31.310 -19.457 -4.066 -1.842 0.751 1.182 HA F2F 15 F2F H HN H 0 1 N N N Y Y N 31.051 -19.950 -2.047 -2.197 -1.521 1.805 HN F2F 16 F2F H2 HNA H 0 1 N Y N Y Y N 31.867 -18.602 -1.616 -1.921 -2.046 0.251 HNA F2F 17 F2F HB HB H 0 1 N N N N N N 29.728 -16.854 -3.557 -1.413 -0.508 -1.564 HB F2F 18 F2F HBA HBA H 0 1 N N N N N N 29.746 -17.846 -5.054 -1.577 1.239 -1.268 HBA F2F 19 F2F HD2 HD2 H 0 1 N N N N N N 29.004 -20.295 -4.805 0.549 -1.719 -0.807 HD2 F2F 20 F2F HE1 HE1 H 0 1 N N N N N N 26.184 -18.671 -1.090 2.548 2.599 0.474 HE1 F2F 21 F2F HD1 HD1 H 0 1 N N N N N N 28.026 -17.259 -1.948 0.160 2.471 -0.108 HD1 F2F 22 F2F HXT HXT H 0 1 N Y N Y N Y 34.114 -17.113 -3.824 -5.111 1.204 -0.220 HXT F2F 23 # 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 F2F O C DOUB N N 1 F2F C CA SING N N 2 F2F C OXT SING N N 3 F2F CA N SING N N 4 F2F CA CB SING N N 5 F2F CA HA SING N N 6 F2F N H SING N N 7 F2F N H2 SING N N 8 F2F CB CG SING N N 9 F2F CB HB SING N N 10 F2F CB HBA SING N N 11 F2F CG CD2 DOUB Y N 12 F2F CG CD1 SING Y N 13 F2F CD2 CE2 SING Y N 14 F2F CD2 HD2 SING N N 15 F2F CE2 F2 SING N N 16 F2F CE2 CZ DOUB Y N 17 F2F CZ F1 SING N N 18 F2F CZ CE1 SING Y N 19 F2F CE1 CD1 DOUB Y N 20 F2F CE1 HE1 SING N N 21 F2F CD1 HD1 SING N N 22 F2F OXT HXT SING N N 23 # 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 F2F SMILES ACDLabs 10.04 "Fc1ccc(cc1F)CC(C(=O)O)N" F2F SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(F)c(F)c1)C(O)=O" F2F SMILES CACTVS 3.341 "N[CH](Cc1ccc(F)c(F)c1)C(O)=O" F2F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C[C@@H](C(=O)O)N)F)F" F2F SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(C(=O)O)N)F)F" F2F InChI InChI 1.03 "InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1" F2F InChIKey InChI 1.03 PRAWYXDDKCVZTL-QMMMGPOBSA-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 F2F "SYSTEMATIC NAME" ACDLabs 10.04 3,4-difluoro-L-phenylalanine F2F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(3,4-difluorophenyl)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 F2F "Create component" 2008-05-20 RCSB F2F "Modify descriptor" 2011-06-04 RCSB F2F "Modify backbone" 2023-11-03 PDBE #