data_MF3 # _chem_comp.id MF3 _chem_comp.name "2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 F3 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TRIFLUOROMETHIONINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 203.183 _chem_comp.one_letter_code X _chem_comp.three_letter_code MF3 _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 1C22 _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.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 MF3 N N N 0 1 N N N 20.220 -15.538 9.468 1.779 0.169 2.251 N MF3 1 MF3 CA CA C 0 1 N N S 20.545 -14.199 8.919 0.347 0.481 2.351 CA MF3 2 MF3 C C C 0 1 N N N 19.609 -13.765 7.815 -0.172 0.032 3.692 C MF3 3 MF3 O O O 0 1 N N N 18.410 -13.838 8.089 0.329 -0.916 4.247 O MF3 4 MF3 CB CB C 0 1 N N N 21.979 -14.006 8.376 -0.412 -0.245 1.240 CB MF3 5 MF3 CG CG C 0 1 N N N 23.086 -14.490 9.287 0.114 0.211 -0.121 CG MF3 6 MF3 SD SD S 0 1 N N N 24.648 -14.638 8.372 -0.786 -0.650 -1.438 SD MF3 7 MF3 CE CE C 0 1 N N N 25.752 -13.795 9.470 0.024 0.065 -2.895 CE MF3 8 MF3 OXT OXT O 0 1 N Y N 20.115 -13.290 6.772 -1.192 0.685 4.271 OXT MF3 9 MF3 FZ1 FZ1 F 0 1 N N N 25.323 -12.508 9.560 -0.536 -0.479 -4.055 FZ1 MF3 10 MF3 FZ2 FZ2 F 0 1 N N N 26.877 -13.520 8.759 -0.158 1.452 -2.895 FZ2 MF3 11 MF3 FZ3 FZ3 F 0 1 N N N 25.783 -14.558 10.596 1.392 -0.225 -2.857 FZ3 MF3 12 MF3 H H H 0 1 N N N 20.851 -15.831 10.213 2.058 0.390 1.307 H MF3 13 MF3 H2 HN2 H 0 1 N Y N 20.186 -16.236 8.725 1.865 -0.831 2.352 H2 MF3 14 MF3 HA HA H 0 1 N N N 20.430 -13.569 9.832 0.202 1.557 2.247 HA MF3 15 MF3 HB2 1HB H 0 1 N N N 22.075 -14.480 7.371 -0.267 -1.320 1.344 HB2 MF3 16 MF3 HB3 2HB H 0 1 N N N 22.145 -12.937 8.105 -1.475 -0.013 1.315 HB3 MF3 17 MF3 HG2 1HG H 0 1 N N N 23.193 -13.841 10.187 -0.030 1.286 -0.225 HG2 MF3 18 MF3 HG3 2HG H 0 1 N N N 22.814 -15.442 9.798 1.177 -0.020 -0.195 HG3 MF3 19 MF3 HXT HXT H 0 1 N Y N 19.526 -13.017 6.077 -1.525 0.397 5.131 HXT MF3 20 # # 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 MF3 N CA SING N N 1 MF3 N H SING N N 2 MF3 N H2 SING N N 3 MF3 CA C SING N N 4 MF3 CA CB SING N N 5 MF3 CA HA SING N N 6 MF3 C O DOUB N N 7 MF3 C OXT SING N N 8 MF3 CB CG SING N N 9 MF3 CB HB2 SING N N 10 MF3 CB HB3 SING N N 11 MF3 CG SD SING N N 12 MF3 CG HG2 SING N N 13 MF3 CG HG3 SING N N 14 MF3 SD CE SING N N 15 MF3 CE FZ1 SING N N 16 MF3 CE FZ2 SING N N 17 MF3 CE FZ3 SING N N 18 MF3 OXT HXT SING N N 19 # # 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 MF3 SMILES ACDLabs 10.04 "FC(F)(F)SCCC(N)C(=O)O" MF3 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCSC(F)(F)F)C(O)=O" MF3 SMILES CACTVS 3.341 "N[CH](CCSC(F)(F)F)C(O)=O" MF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSC(F)(F)F)[C@@H](C(=O)O)N" MF3 SMILES "OpenEye OEToolkits" 1.5.0 "C(CSC(F)(F)F)C(C(=O)O)N" MF3 InChI InChI 1.03 "InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1" MF3 InChIKey InChI 1.03 YLJLTSVBCXYTQK-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 MF3 "SYSTEMATIC NAME" ACDLabs 10.04 trifluoro-L-methionine MF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(trifluoromethylsulfanyl)butanoic 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 MF3 "Create component" 1999-07-27 RCSB MF3 "Modify descriptor" 2011-06-04 RCSB MF3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MF3 _pdbx_chem_comp_synonyms.name TRIFLUOROMETHIONINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##