data_FQA # _chem_comp.id FQA _chem_comp.name N~6~-benzyl-L-lysine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-12 _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 236.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQA _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 6D08 _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 FQA N N N 0 1 N N N Y Y N -1.054 -19.019 -1.630 -4.667 1.668 -0.220 N FQA 1 FQA CA CA C 0 1 N N S Y N N -0.048 -18.490 -2.598 -4.519 0.218 -0.398 CA FQA 2 FQA C C C 0 1 N N N Y N Y 0.100 -17.006 -2.420 -5.651 -0.492 0.298 C FQA 3 FQA O O O 0 1 N N N Y N Y -0.859 -16.254 -2.590 -6.277 0.072 1.164 O FQA 4 FQA CB CB C 0 1 N N N N N N -0.462 -18.824 -4.030 -3.187 -0.236 0.201 CB FQA 5 FQA CG CG C 0 1 N N N N N N 0.546 -18.300 -5.047 -2.033 0.389 -0.587 CG FQA 6 FQA CD CD C 0 1 N N N N N N 0.013 -18.409 -6.475 -0.701 -0.065 0.013 CD FQA 7 FQA CE CE C 0 1 N N N N N N -0.133 -19.859 -6.920 0.452 0.559 -0.775 CE FQA 8 FQA NZ NZ N 0 1 N N N N N N -0.560 -19.983 -8.304 1.731 0.123 -0.199 NZ FQA 9 FQA CH CH C 0 1 N N N N N N -0.764 -21.390 -8.592 2.864 0.705 -0.932 CH FQA 10 FQA C1 C1 C 0 1 Y N N N N N -1.036 -21.706 -10.047 4.156 0.236 -0.314 C1 FQA 11 FQA C2 C2 C 0 1 Y N N N N N -1.712 -22.877 -10.374 4.758 -0.923 -0.766 C2 FQA 12 FQA C3 C3 C 0 1 Y N N N N N -1.971 -23.189 -11.703 5.943 -1.354 -0.199 C3 FQA 13 FQA C4 C4 C 0 1 Y N N N N N -1.553 -22.330 -12.713 6.526 -0.624 0.821 C4 FQA 14 FQA C5 C5 C 0 1 Y N N N N N -0.875 -21.160 -12.388 5.924 0.535 1.273 C5 FQA 15 FQA C6 C6 C 0 1 Y N N N N N -0.616 -20.848 -11.057 4.742 0.969 0.701 C6 FQA 16 FQA OXT O1 O 0 1 N Y N Y N Y 1.307 -16.573 -2.068 -5.965 -1.752 -0.044 O1 FQA 17 FQA H H1 H 0 1 N N N Y Y N -0.771 -18.794 -0.698 -4.652 1.916 0.758 H1 FQA 18 FQA H2 H2 H 0 1 N Y N Y Y N -1.945 -18.606 -1.817 -3.957 2.170 -0.731 H2 FQA 19 FQA HA H4 H 0 1 N N N Y N N 0.922 -18.968 -2.397 -4.539 -0.021 -1.462 H4 FQA 20 FQA H5 H5 H 0 1 N N N N N N -1.442 -18.368 -4.233 -3.130 0.082 1.242 H5 FQA 21 FQA H6 H6 H 0 1 N N N N N N -0.537 -19.917 -4.133 -3.116 -1.323 0.149 H6 FQA 22 FQA H7 H7 H 0 1 N N N N N N 1.473 -18.887 -4.966 -2.090 0.071 -1.628 H7 FQA 23 FQA H8 H8 H 0 1 N N N N N N 0.760 -17.244 -4.826 -2.104 1.475 -0.534 H8 FQA 24 FQA H9 H9 H 0 1 N N N N N N 0.710 -17.897 -7.155 -0.644 0.252 1.054 H9 FQA 25 FQA H10 H10 H 0 1 N N N N N N -0.972 -17.921 -6.525 -0.630 -1.152 -0.039 H10 FQA 26 FQA H11 H11 H 0 1 N N N N N N -0.878 -20.351 -6.277 0.395 0.241 -1.816 H11 FQA 27 FQA H12 H12 H 0 1 N N N N N N 0.839 -20.361 -6.806 0.382 1.646 -0.722 H12 FQA 28 FQA H13 H13 H 0 1 N N N N N N 0.144 -19.612 -8.910 1.794 -0.884 -0.177 H13 FQA 29 FQA H15 H15 H 0 1 N N N N N N -1.622 -21.740 -7.999 2.824 0.388 -1.974 H15 FQA 30 FQA H16 H16 H 0 1 N N N N N N 0.140 -21.937 -8.286 2.810 1.792 -0.880 H16 FQA 31 FQA H17 H17 H 0 1 N N N N N N -2.037 -23.547 -9.591 4.302 -1.493 -1.562 H17 FQA 32 FQA H18 H18 H 0 1 N N N N N N -2.497 -24.099 -11.951 6.413 -2.260 -0.552 H18 FQA 33 FQA H19 H19 H 0 1 N N N N N N -1.754 -22.570 -13.747 7.449 -0.963 1.267 H19 FQA 34 FQA H20 H20 H 0 1 N N N N N N -0.549 -20.492 -13.171 6.380 1.105 2.069 H20 FQA 35 FQA H21 H21 H 0 1 N N N N N N -0.088 -19.939 -10.808 4.272 1.875 1.054 H21 FQA 36 FQA HXT H22 H 0 1 N Y N Y N Y 1.291 -15.627 -1.978 -6.699 -2.166 0.430 H22 FQA 37 # 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 FQA C4 C5 DOUB Y N 1 FQA C4 C3 SING Y N 2 FQA C5 C6 SING Y N 3 FQA C3 C2 DOUB Y N 4 FQA C6 C1 DOUB Y N 5 FQA C2 C1 SING Y N 6 FQA C1 CH SING N N 7 FQA CH NZ SING N N 8 FQA NZ CE SING N N 9 FQA CE CD SING N N 10 FQA CD CG SING N N 11 FQA CG CB SING N N 12 FQA CB CA SING N N 13 FQA CA C SING N N 14 FQA CA N SING N N 15 FQA O C DOUB N N 16 FQA C OXT SING N N 17 FQA N H SING N N 18 FQA N H2 SING N N 19 FQA CA HA SING N N 20 FQA CB H5 SING N N 21 FQA CB H6 SING N N 22 FQA CG H7 SING N N 23 FQA CG H8 SING N N 24 FQA CD H9 SING N N 25 FQA CD H10 SING N N 26 FQA CE H11 SING N N 27 FQA CE H12 SING N N 28 FQA NZ H13 SING N N 29 FQA CH H15 SING N N 30 FQA CH H16 SING N N 31 FQA C2 H17 SING N N 32 FQA C3 H18 SING N N 33 FQA C4 H19 SING N N 34 FQA C5 H20 SING N N 35 FQA C6 H21 SING N N 36 FQA OXT HXT SING N N 37 # 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 FQA SMILES ACDLabs 12.01 "NC(C(O)=O)CCCCNCc1ccccc1" FQA InChI InChI 1.03 "InChI=1S/C13H20N2O2/c14-12(13(16)17)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1" FQA InChIKey InChI 1.03 QHFWIZMMKPGTRI-LBPRGKRZSA-N FQA SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNCc1ccccc1)C(O)=O" FQA SMILES CACTVS 3.385 "N[CH](CCCCNCc1ccccc1)C(O)=O" FQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNCCCC[C@@H](C(=O)O)N" FQA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNCCCCC(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 FQA "SYSTEMATIC NAME" ACDLabs 12.01 N~6~-benzyl-L-lysine FQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-6-[(phenylmethyl)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 FQA "Create component" 2018-04-12 RCSB FQA "Modify parent residue" 2018-04-12 RCSB FQA "Initial release" 2019-04-10 RCSB FQA "Modify backbone" 2023-11-03 PDBE #