data_FAK # _chem_comp.id FAK _chem_comp.name "N~6~-(trifluoroacetyl)-L-lysine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H13 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-13 _chem_comp.pdbx_modified_date 2014-02-14 _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 242.196 _chem_comp.one_letter_code K _chem_comp.three_letter_code FAK _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 4L3O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 FAK N N N 0 1 N N N -17.828 79.917 83.204 -4.336 1.683 0.494 N FAK 1 FAK CA CA C 0 1 N N S -18.133 81.317 83.068 -4.242 0.451 -0.300 CA FAK 2 FAK C C C 0 1 N N N -18.162 81.978 84.408 -5.442 -0.418 -0.023 C FAK 3 FAK O O O 0 1 N N N -18.893 81.562 85.298 -6.090 -0.251 0.983 O FAK 4 FAK CB CB C 0 1 N N N -19.454 81.482 82.394 -2.967 -0.305 0.079 CB FAK 5 FAK CG CG C 0 1 N N N -19.906 82.863 82.057 -1.745 0.526 -0.317 CG FAK 6 FAK CD CD C 0 1 N N N -21.249 83.012 81.427 -0.470 -0.229 0.063 CD FAK 7 FAK CE CE C 0 1 N N N -21.734 84.387 81.110 0.752 0.602 -0.333 CE FAK 8 FAK NZ NZ N 0 1 N N N -22.972 84.500 80.395 1.974 -0.122 0.030 NZ FAK 9 FAK CH CH C 0 1 N N N -23.273 85.701 79.680 3.180 0.422 -0.225 CH FAK 10 FAK OH OH O 0 1 N N N -22.472 86.624 79.685 3.255 1.510 -0.756 OH FAK 11 FAK CT CT C 0 1 N N N -24.554 85.836 78.925 4.436 -0.322 0.149 CT FAK 12 FAK FI1 FI1 F 0 1 N N N -24.364 86.655 77.897 4.469 -1.549 -0.523 FI1 FAK 13 FAK FI2 FI2 F 0 1 N N N -25.501 86.331 79.713 5.554 0.438 -0.213 FI2 FAK 14 FAK FI3 FI3 F 0 1 N N N -24.947 84.652 78.475 4.452 -0.546 1.530 FI3 FAK 15 FAK OXT OXT O 0 1 N Y N -17.352 83.020 84.563 -5.791 -1.377 -0.895 OXT FAK 16 FAK H1 H1 H 0 1 N N N -16.942 79.811 83.656 -4.365 1.475 1.481 H1 FAK 17 FAK H2 H2 H 0 1 N Y N -18.537 79.473 83.752 -3.576 2.311 0.279 H2 FAK 18 FAK H4 H4 H 0 1 N N N -17.360 81.801 82.453 -4.213 0.703 -1.360 H4 FAK 19 FAK H6 H6 H 0 1 N N N -20.215 81.042 83.056 -2.955 -0.479 1.155 H6 FAK 20 FAK H7 H7 H 0 1 N N N -19.167 83.292 81.364 -1.757 0.701 -1.392 H7 FAK 21 FAK H8 H8 H 0 1 N N N -21.981 82.558 82.111 -0.457 -0.404 1.139 H8 FAK 22 FAK H9 H9 H 0 1 N N N -20.958 84.880 80.506 0.740 0.776 -1.409 H9 FAK 23 FAK H10 H10 H 0 1 N N N -23.623 83.741 80.396 1.913 -0.992 0.455 H10 FAK 24 FAK H3 H3 H 0 1 N N N -19.413 80.913 81.453 -2.941 -1.260 -0.444 H3 FAK 25 FAK H5 H5 H 0 1 N N N -19.913 83.445 82.991 -1.770 1.482 0.207 H5 FAK 26 FAK H11 H11 H 0 1 N N N -21.230 82.448 80.483 -0.444 -1.185 -0.460 H11 FAK 27 FAK H12 H12 H 0 1 N N N -21.853 84.923 82.063 0.727 1.558 0.191 H12 FAK 28 FAK H13 H13 H 0 1 N Y N -17.441 83.363 85.445 -6.568 -1.909 -0.674 H13 FAK 29 # 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 FAK FI1 CT SING N N 1 FAK FI3 CT SING N N 2 FAK CT CH SING N N 3 FAK CT FI2 SING N N 4 FAK CH OH DOUB N N 5 FAK CH NZ SING N N 6 FAK NZ CE SING N N 7 FAK CE CD SING N N 8 FAK CD CG SING N N 9 FAK CG CB SING N N 10 FAK CB CA SING N N 11 FAK CA N SING N N 12 FAK CA C SING N N 13 FAK C OXT SING N N 14 FAK C O DOUB N N 15 FAK N H1 SING N N 16 FAK N H2 SING N N 17 FAK CA H4 SING N N 18 FAK CB H6 SING N N 19 FAK CG H7 SING N N 20 FAK CD H8 SING N N 21 FAK CE H9 SING N N 22 FAK NZ H10 SING N N 23 FAK CB H3 SING N N 24 FAK CG H5 SING N N 25 FAK CD H11 SING N N 26 FAK CE H12 SING N N 27 FAK OXT H13 SING N N 28 # 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 FAK SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCNC(=O)C(F)(F)F" FAK InChI InChI 1.03 "InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1" FAK InChIKey InChI 1.03 PZZHRSVBHRVIMI-YFKPBYRVSA-N FAK SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O" FAK SMILES CACTVS 3.370 "N[CH](CCCCNC(=O)C(F)(F)F)C(O)=O" FAK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCNC(=O)C(F)(F)F)C[C@@H](C(=O)O)N" FAK SMILES "OpenEye OEToolkits" 1.7.6 "C(CCNC(=O)C(F)(F)F)CC(C(=O)O)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 FAK "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-(trifluoroacetyl)-L-lysine" FAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[2,2,2-tris(fluoranyl)ethanoylamino]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 FAK "Create component" 2013-06-13 PDBJ FAK "Initial release" 2014-02-19 RCSB #