data_PF5 # _chem_comp.id PF5 _chem_comp.name 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H6 F5 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms "FLUORINATED PHENYLALANINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-12 _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 255.141 _chem_comp.one_letter_code F _chem_comp.three_letter_code PF5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2JM0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PF5 N N N 0 1 N N N Y Y N 3.338 -4.144 -2.024 -0.040 -1.210 0.053 N PF5 1 PF5 CA CA C 0 1 N N S Y N N 3.460 -3.105 -3.087 1.172 -1.709 0.652 CA PF5 2 PF5 CB CB C 0 1 N N N N N N 2.790 -1.824 -2.595 1.484 -0.975 1.962 CB PF5 3 PF5 CG CG C 0 1 Y N N N N N 1.400 -2.185 -2.139 2.940 -1.060 2.353 CG PF5 4 PF5 CD1 CD1 C 0 1 Y N N N N N 1.172 -2.555 -0.810 3.821 -0.086 1.907 CD1 PF5 5 PF5 FD1 FD1 F 0 1 N N N N N N 2.180 -2.509 0.085 3.401 0.927 1.137 FD1 PF5 6 PF5 CD2 CD2 C 0 1 Y N N N N N 0.354 -2.225 -3.068 3.370 -2.109 3.149 CD2 PF5 7 PF5 FD2 FD2 F 0 1 N N N N N N 0.580 -1.883 -4.353 2.514 -3.048 3.578 FD2 PF5 8 PF5 CE1 CE1 C 0 1 Y N N N N N -0.100 -2.980 -0.411 5.166 -0.165 2.268 CE1 PF5 9 PF5 FE1 FE1 F 0 1 N N N N N N -0.317 -3.353 0.866 6.028 0.768 1.845 FE1 PF5 10 PF5 CE2 CE2 C 0 1 Y N N N N N -0.926 -2.617 -2.663 4.715 -2.188 3.510 CE2 PF5 11 PF5 FE2 FE2 F 0 1 N N N N N N -1.941 -2.619 -3.549 5.144 -3.196 4.280 FE2 PF5 12 PF5 CZ CZ C 0 1 Y N N N N N -1.150 -3.011 -1.337 5.613 -1.216 3.069 CZ PF5 13 PF5 FZ FZ F 0 1 N N N N N N -2.374 -3.425 -0.955 6.904 -1.291 3.416 FZ PF5 14 PF5 C C C 0 1 N N N Y N Y 4.928 -2.848 -3.422 1.083 -3.207 0.905 C PF5 15 PF5 O O O 0 1 N N N Y N Y 5.249 -2.300 -4.458 0.040 -3.770 1.222 O PF5 16 PF5 OXT OXT O 0 1 N Y N Y N Y 5.878 -3.327 -2.576 2.247 -3.882 0.744 OXT PF5 17 PF5 H 1HN H 0 1 N N N Y Y N 3.311 -5.051 -2.445 -0.102 -1.155 -0.950 H PF5 18 PF5 H2 2HN H 0 1 N Y N Y Y N 4.125 -4.086 -1.409 -0.715 -0.741 0.634 H2 PF5 19 PF5 HA HA H 0 1 N N N Y N N 2.964 -3.454 -4.005 1.965 -1.558 -0.089 HA PF5 20 PF5 HB2 1HB H 0 1 N N N N N N 3.363 -1.394 -1.760 1.215 0.087 1.879 HB2 PF5 21 PF5 HB3 2HB H 0 1 N N N N N N 2.750 -1.075 -3.400 0.859 -1.368 2.775 HB3 PF5 22 PF5 HXT HOXT H 0 1 N Y N Y N Y 6.740 -3.155 -2.937 2.188 -4.848 0.901 HXT PF5 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 PF5 N CA SING N N 1 PF5 N H SING N N 2 PF5 N H2 SING N N 3 PF5 CA C SING N N 4 PF5 CA CB SING N N 5 PF5 CA HA SING N N 6 PF5 CB CG SING N N 7 PF5 CB HB2 SING N N 8 PF5 CB HB3 SING N N 9 PF5 CG CD2 SING Y N 10 PF5 CG CD1 DOUB Y N 11 PF5 CD1 CE1 SING Y N 12 PF5 CD1 FD1 SING N N 13 PF5 CD2 FD2 SING N N 14 PF5 CD2 CE2 DOUB Y N 15 PF5 CE1 CZ DOUB Y N 16 PF5 CE1 FE1 SING N N 17 PF5 CE2 FE2 SING N N 18 PF5 CE2 CZ SING Y N 19 PF5 CZ FZ SING N N 20 PF5 C O DOUB N N 21 PF5 C OXT SING N N 22 PF5 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 PF5 SMILES ACDLabs 10.04 "Fc1c(c(F)c(F)c(F)c1F)CC(C(=O)O)N" PF5 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(O)=O" PF5 SMILES CACTVS 3.341 "N[CH](Cc1c(F)c(F)c(F)c(F)c1F)C(O)=O" PF5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(c1c(c(c(c(c1F)F)F)F)F)[C@@H](C(=O)O)N" PF5 SMILES "OpenEye OEToolkits" 1.5.0 "C(c1c(c(c(c(c1F)F)F)F)F)C(C(=O)O)N" PF5 InChI InChI 1.03 "InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1" PF5 InChIKey InChI 1.03 YYTDJPUFAVPHQA-VKHMYHEASA-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 PF5 "SYSTEMATIC NAME" ACDLabs 10.04 2,3,4,5,6-pentafluoro-L-phenylalanine PF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)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 PF5 "Create component" 2006-09-12 EBI PF5 "Modify descriptor" 2011-06-04 RCSB PF5 "Modify synonyms" 2021-03-01 PDBE PF5 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PF5 _pdbx_chem_comp_synonyms.name "FLUORINATED PHENYLALANINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #