data_KPF # _chem_comp.id KPF _chem_comp.name "N-(1-carboxy-2-fluoro-ethenyl) lysine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H15 F N2 O4" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-15 _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 234.225 _chem_comp.one_letter_code K _chem_comp.three_letter_code KPF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5A8G _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 KPF C C C 0 1 N N N Y N Y -31.168 63.763 17.852 -5.054 0.342 -0.497 C KPF 1 KPF N N N 0 1 N N N Y Y N -32.521 65.302 16.743 -4.241 -0.872 1.444 N KPF 2 KPF O O O 0 1 N N N Y N Y -31.587 63.783 19.025 -5.845 -0.558 -0.649 O KPF 3 KPF CA CA C 0 1 N N S Y N N -31.104 65.040 17.017 -3.920 0.191 0.483 CA KPF 4 KPF CB CB C 0 1 N N N N N N -30.363 66.154 17.807 -2.639 -0.173 -0.270 CB KPF 5 KPF CD CD C 0 1 N N N N N N -28.276 66.907 18.909 -0.182 -0.568 -0.046 CD KPF 6 KPF CE CE C 0 1 N N N N N N -26.860 66.483 19.357 0.994 -0.599 0.932 CE KPF 7 KPF CG CG C 0 1 N N N N N N -28.937 65.721 18.142 -1.463 -0.204 0.708 CG KPF 8 KPF CI CI C 0 1 N N N N N N -25.054 67.380 20.894 3.171 -0.095 0.114 CI KPF 9 KPF CK CK C 0 1 N N N N N N -23.837 66.548 20.479 2.984 1.305 0.640 CK KPF 10 KPF CL CL C 0 1 N N N N N N -24.761 68.409 21.966 4.456 -0.485 -0.515 CL KPF 11 KPF NZ NZ N 0 1 N N N N N N -26.289 67.443 20.319 2.220 -0.947 0.210 NZ KPF 12 KPF FAF FAF F 0 1 N N N N N N -24.120 65.646 19.660 4.148 2.047 0.415 FAF KPF 13 KPF OL1 OL1 O 0 1 N N N N N N -23.638 68.402 22.547 4.623 -1.736 -0.985 OL1 KPF 14 KPF OL2 OL2 O 0 1 N N N N N N -25.707 69.101 22.328 5.357 0.323 -0.606 OL2 KPF 15 KPF H HN H 0 1 N N N Y Y N -32.606 66.132 16.191 -4.382 -1.754 0.974 HN KPF 16 KPF H2 HNA H 0 1 N Y N Y Y N -32.913 64.529 16.244 -3.525 -0.949 2.151 HNA KPF 17 KPF HA HA H 0 1 N N N Y N N -30.563 64.840 16.080 -3.773 1.131 1.017 HA KPF 18 KPF HB HB H 0 1 N N N N N N -30.329 67.068 17.196 -2.755 -1.154 -0.731 HB KPF 19 KPF HBA HBA H 0 1 N N N N N N -30.907 66.357 18.741 -2.449 0.571 -1.044 HBA KPF 20 KPF HD HD H 0 1 N N N N N N -28.207 67.783 18.247 0.008 0.176 -0.820 HD KPF 21 KPF HDA HDA H 0 1 N N N N N N -28.882 67.161 19.791 -0.298 -1.549 -0.506 HDA KPF 22 KPF HE HE H 0 1 N N N N N N -26.917 65.492 19.831 1.110 0.382 1.392 HE KPF 23 KPF HEA HEA H 0 1 N N N N N N -26.206 66.430 18.474 0.804 -1.343 1.706 HEA KPF 24 KPF HG HG H 0 1 N N N N N N -28.953 64.822 18.776 -1.347 0.777 1.168 HG KPF 25 KPF HGA HGA H 0 1 N N N N N N -28.379 65.509 17.218 -1.653 -0.948 1.481 HGA KPF 26 KPF HK HK H 0 1 N N N N N N -23.094 67.217 20.021 2.147 1.777 0.126 HK KPF 27 KPF HKA HKA H 0 1 N N N N N N -23.407 66.083 21.378 2.778 1.267 1.710 HKA KPF 28 KPF HOL1 HOL1 H 0 0 N N N N N N -23.658 69.003 23.282 5.478 -1.943 -1.386 HOL1 KPF 29 KPF OXT OXT O 0 1 N Y N Y N Y ? ? ? -5.182 1.475 -1.206 OXT KPF 30 KPF HXT HXT H 0 1 N Y N Y N Y ? ? ? -5.923 1.524 -1.825 HXT KPF 31 # 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 KPF CA C SING N N 1 KPF C O DOUB N N 2 KPF C OXT SING N N 3 KPF N CA SING N N 4 KPF N H SING N N 5 KPF N H2 SING N N 6 KPF CA CB SING N N 7 KPF CA HA SING N N 8 KPF CB CG SING N N 9 KPF CB HB SING N N 10 KPF CB HBA SING N N 11 KPF CG CD SING N N 12 KPF CD CE SING N N 13 KPF CD HD SING N N 14 KPF CD HDA SING N N 15 KPF CE NZ SING N N 16 KPF CE HE SING N N 17 KPF CE HEA SING N N 18 KPF CG HG SING N N 19 KPF CG HGA SING N N 20 KPF NZ CI DOUB N N 21 KPF CK CI SING N N 22 KPF CI CL SING N N 23 KPF FAF CK SING N N 24 KPF CK HK SING N N 25 KPF CK HKA SING N N 26 KPF CL OL2 DOUB N N 27 KPF CL OL1 SING N N 28 KPF OL1 HOL1 SING N N 29 KPF OXT HXT SING N N 30 # 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 KPF InChI InChI 1.03 "InChI=1S/C9H15FN2O4/c10-5-7(9(15)16)12-4-2-1-3-6(11)8(13)14/h6H,1-5,11H2,(H,13,14)(H,15,16)/b12-7+/t6-/m0/s1" KPF InChIKey InChI 1.03 WXGQZGWULWCASD-AVIBYBNCSA-N KPF SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCN=C(CF)C(O)=O)C(O)=O" KPF SMILES CACTVS 3.385 "N[CH](CCCCN=C(CF)C(O)=O)C(O)=O" KPF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC/N=C(\CF)/C(=O)O)C[C@@H](C(=O)O)N" KPF SMILES "OpenEye OEToolkits" 1.7.6 "C(CCN=C(CF)C(=O)O)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id KPF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(2S)-2-azanyl-6-[(Z)-(3-fluoranyl-1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]hexanoic 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 KPF "Create component" 2015-07-15 EBI KPF "Initial release" 2015-11-18 RCSB KPF "Modify backbone" 2023-11-03 PDBE #