data_74P # _chem_comp.id 74P _chem_comp.name "(E)-N~6~-(1-carboxy-3-oxobutylidene)-L-lysine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-24 _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 258.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 74P _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 5T25 _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 74P C2 C2 C 0 1 N N N N N N 22.470 10.107 23.964 3.469 -1.816 -0.055 C2 74P 1 74P O2 O2 O 0 1 N N N N N N 21.937 12.162 21.062 5.268 1.210 0.275 O2 74P 2 74P O4 O4 O 0 1 N N N N N N 23.258 10.098 22.672 3.383 -1.562 -1.232 O4 74P 3 74P N N N 0 1 N N N Y Y N 19.161 19.871 25.956 -4.215 -1.709 -0.391 N 74P 4 74P CA CA C 0 1 N N S Y N N 19.475 18.554 26.421 -4.275 -0.436 0.340 CA 74P 5 74P CB CB C 0 1 N N N N N N 19.803 17.691 25.202 -3.106 0.453 -0.088 CB 74P 6 74P CG CG C 0 1 N N N N N N 20.128 16.302 25.600 -1.788 -0.197 0.339 CG 74P 7 74P CD CD C 0 1 N N N N N N 20.625 15.526 24.379 -0.619 0.692 -0.089 CD 74P 8 74P CE CE C 0 1 N N N N N N 21.196 14.186 24.823 0.699 0.042 0.338 CE 74P 9 74P NZ NZ N 0 1 N N N N N N 21.728 13.605 23.636 1.819 0.893 -0.071 NZ 74P 10 74P CX1 CX1 C 0 1 N N N N N N 22.118 12.445 23.390 3.015 0.582 0.263 CX1 74P 11 74P C1 C1 C 0 1 N N N N N N 22.034 11.448 24.478 3.286 -0.723 0.967 C1 74P 12 74P CX2 CX2 C 0 1 N N N N N N 22.643 12.227 22.037 4.134 1.505 -0.042 CX2 74P 13 74P O6 O6 O 0 1 N N N N N N 23.828 12.161 21.824 3.892 2.671 -0.670 O1 74P 14 74P C C C 0 1 N N N Y N Y 20.634 18.826 27.327 -5.575 0.261 0.029 C 74P 15 74P O O O 0 1 N N N Y N Y 21.740 19.119 26.887 -6.199 -0.037 -0.962 O 74P 16 74P C3 C3 C 0 1 N N N N N N 23.065 9.436 25.197 3.753 -3.227 0.393 C3 74P 17 74P OXT O1 O 0 1 N Y N Y N Y 20.290 18.576 28.693 -6.040 1.212 0.854 O3 74P 18 74P H H3 H 0 1 N N N Y Y N 18.942 20.457 26.736 -4.939 -2.339 -0.080 H3 74P 19 74P H2 H4 H 0 1 N Y N Y Y N 19.947 20.248 25.466 -4.272 -1.557 -1.387 H4 74P 20 74P HA H6 H 0 1 N N N Y N N 18.639 18.113 26.983 -4.213 -0.628 1.411 H6 74P 21 74P H7 H7 H 0 1 N N N N N N 20.667 18.125 24.677 -3.117 0.573 -1.171 H7 74P 22 74P H8 H8 H 0 1 N N N N N N 18.934 17.677 24.528 -3.199 1.430 0.387 H8 74P 23 74P H9 H9 H 0 1 N N N N N N 19.227 15.815 26.002 -1.776 -0.317 1.422 H9 74P 24 74P H10 H10 H 0 1 N N N N N N 20.913 16.315 26.371 -1.694 -1.174 -0.136 H10 74P 25 74P H11 H11 H 0 1 N N N N N N 21.408 16.107 23.870 -0.630 0.812 -1.172 H11 74P 26 74P H12 H12 H 0 1 N N N N N N 19.787 15.356 23.687 -0.712 1.669 0.386 H12 74P 27 74P H13 H13 H 0 1 N N N N N N 20.405 13.549 25.245 0.711 -0.078 1.422 H13 74P 28 74P H14 H14 H 0 1 N N N N N N 21.989 14.332 25.572 0.793 -0.935 -0.136 H14 74P 29 74P H15 H15 H 0 1 N N N N N N 22.690 11.754 25.307 2.443 -0.969 1.614 H15 74P 30 74P H16 H16 H 0 1 N N N N N N 20.996 11.383 24.836 4.191 -0.632 1.567 H16 74P 31 74P H17 H17 H 0 1 N N N N N N 23.978 12.067 20.891 4.654 3.240 -0.848 H17 74P 32 74P H18 H18 H 0 1 N N N N N N 24.050 9.015 24.947 3.789 -3.262 1.482 H18 74P 33 74P H19 H19 H 0 1 N N N N N N 23.178 10.179 26.000 2.964 -3.888 0.034 H19 74P 34 74P H20 H20 H 0 1 N N N N N N 22.396 8.630 25.534 4.711 -3.551 -0.012 H20 74P 35 74P HXT H21 H 0 1 N Y N Y N Y 21.063 18.671 29.237 -6.878 1.630 0.614 H21 74P 36 # 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 74P O2 CX2 DOUB N N 1 74P O6 CX2 SING N N 2 74P CX2 CX1 SING N N 3 74P O4 C2 DOUB N N 4 74P CX1 NZ DOUB N N 5 74P CX1 C1 SING N N 6 74P NZ CE SING N N 7 74P C2 C1 SING N N 8 74P C2 C3 SING N N 9 74P CD CE SING N N 10 74P CD CG SING N N 11 74P CB CG SING N N 12 74P CB CA SING N N 13 74P N CA SING N N 14 74P CA C SING N N 15 74P O C DOUB N N 16 74P C OXT SING N N 17 74P N H SING N N 18 74P N H2 SING N N 19 74P CA HA SING N N 20 74P CB H7 SING N N 21 74P CB H8 SING N N 22 74P CG H9 SING N N 23 74P CG H10 SING N N 24 74P CD H11 SING N N 25 74P CD H12 SING N N 26 74P CE H13 SING N N 27 74P CE H14 SING N N 28 74P C1 H15 SING N N 29 74P C1 H16 SING N N 30 74P O6 H17 SING N N 31 74P C3 H18 SING N N 32 74P C3 H19 SING N N 33 74P C3 H20 SING N N 34 74P OXT HXT SING N N 35 # 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 74P SMILES ACDLabs 12.01 "C(C/C(=N\CCCCC(N)C(O)=O)C(=O)O)(C)=O" 74P InChI InChI 1.03 "InChI=1S/C11H18N2O5/c1-7(14)6-9(11(17)18)13-5-3-2-4-8(12)10(15)16/h8H,2-6,12H2,1H3,(H,15,16)(H,17,18)/b13-9+/t8-/m0/s1" 74P InChIKey InChI 1.03 ODHRWAKMKXIGDP-AXPYHWFSSA-N 74P SMILES_CANONICAL CACTVS 3.385 "CC(=O)CC(=NCCCC[C@H](N)C(O)=O)C(O)=O" 74P SMILES CACTVS 3.385 "CC(=O)CC(=NCCCC[CH](N)C(O)=O)C(O)=O" 74P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)C/C(=N\CCCC[C@@H](C(=O)O)N)/C(=O)O" 74P SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)CC(=NCCCCC(C(=O)O)N)C(=O)O" # 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 74P "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-N~6~-(1-carboxy-3-oxobutylidene)-L-lysine" 74P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-2-azanyl-6-[(~{E})-[1-oxidanyl-1,4-bis(oxidanylidene)pentan-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 74P "Create component" 2016-08-24 RCSB 74P "Modify internal type" 2016-08-24 RCSB 74P "Initial release" 2016-10-05 RCSB 74P "Modify synonyms" 2017-05-11 RCSB 74P "Modify backbone" 2023-11-03 PDBE #