data_LET # _chem_comp.id LET _chem_comp.name "(Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PROPYLIDENE}-L-LYSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H26 N2 O8" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms "2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-PROPYLIDENEAMINO]-HEXANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-11 _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 374.386 _chem_comp.one_letter_code K _chem_comp.three_letter_code LET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2C15 _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 LET O7 O7 O 0 1 N N N N N N -28.506 117.680 32.445 0.353 3.063 0.441 O7 LET 1 LET O4 O4 O 0 1 N N N N N N -26.600 120.823 32.136 3.225 6.040 -2.499 O4 LET 2 LET C11 C11 C 0 1 N N N N N N -26.428 119.831 31.387 3.535 4.899 -1.830 C11 LET 3 LET O3 O3 O 0 1 N N N N N N -26.790 119.815 30.190 4.643 4.382 -1.869 O3 LET 4 LET C10 C10 C 0 1 N N N N N N -25.763 118.588 31.932 2.349 4.380 -1.046 C10 LET 5 LET C9 C9 C 0 1 N N N N N N -26.352 118.221 33.290 2.640 3.055 -0.346 C9 LET 6 LET C8 C8 C 0 1 N N N N N N -27.597 117.355 33.209 1.440 2.489 0.400 C8 LET 7 LET C7 C7 C 0 1 N N N N N N -27.770 116.080 34.037 1.670 1.166 1.104 C7 LET 8 LET O6 O6 O 0 1 N N N N N N -27.010 115.943 35.245 0.490 0.740 1.777 O6 LET 9 LET C5 C5 C 0 1 N N N N N N -25.904 115.042 35.001 0.681 -0.494 2.442 C5 LET 10 LET C4 C4 C 0 1 N N N N N N -24.529 115.681 34.926 -0.618 -0.867 3.126 C4 LET 11 LET C3 C3 C 0 1 N N N N N N -23.439 115.075 34.051 -0.798 -0.418 4.568 C3 LET 12 LET C2 C2 C 0 1 N N N N N N -23.230 115.853 32.755 -1.367 0.993 4.627 C2 LET 13 LET C1 C1 C 0 1 N N N N N N -21.965 115.442 32.023 -1.553 1.453 6.052 C1 LET 14 LET O1 O1 O 0 1 N N N N N N -21.467 114.301 32.177 -2.076 2.702 6.135 O1 LET 15 LET O2 O2 O 0 1 N N N N N N -21.459 116.287 31.261 -1.253 0.782 7.030 O2 LET 16 LET NZ NZ N 0 1 N N N N N N -24.286 116.714 35.620 -1.579 -1.539 2.602 NZ LET 17 LET CE CE C 0 1 N N N N N N -23.039 117.471 35.709 -2.765 -1.825 3.410 CE LET 18 LET CD CD C 0 1 N N N N N N -22.624 117.415 37.171 -3.745 -2.675 2.609 CD LET 19 LET CG CG C 0 1 N N N N N N -21.352 118.215 37.415 -4.239 -1.966 1.343 CG LET 20 LET CB CB C 0 1 N N N N N N -21.322 118.748 38.841 -5.212 -2.856 0.556 CB LET 21 LET CA CA C 0 1 N N S Y N N -19.939 119.251 39.232 -5.712 -2.244 -0.761 CA LET 22 LET N N N 0 1 N N N Y Y N -19.968 119.704 40.609 -4.605 -1.949 -1.669 N LET 23 LET C C C 0 1 N N N Y N Y -19.536 120.444 38.409 -6.496 -0.967 -0.537 C LET 24 LET O O O 0 1 N N N Y N Y -19.997 121.528 38.729 -6.217 0.140 -0.975 O LET 25 LET OXT OXT O 0 1 N Y N Y N Y ? ? ? -7.596 -1.211 0.223 OXT LET 26 LET H4 H4 H 0 1 N N N N N N -27.031 121.516 31.650 3.960 6.425 -3.023 H4 LET 27 LET H101 H101 H 0 0 N N N N N N -24.687 118.782 32.050 2.039 5.145 -0.326 H101 LET 28 LET H102 H102 H 0 0 N N N N N N -25.925 117.755 31.232 1.535 4.218 -1.762 H102 LET 29 LET H9C1 H9C1 H 0 0 N N N N N N -26.647 119.162 33.777 2.918 2.313 -1.104 H9C1 LET 30 LET H9C2 H9C2 H 0 0 N N N N N N -25.588 117.665 33.853 3.471 3.154 0.360 H9C2 LET 31 LET H7C1 H7C1 H 0 0 N N N N N N -27.399 115.275 33.385 1.961 0.405 0.375 H7C1 LET 32 LET H7C2 H7C2 H 0 0 N N N N N N -28.830 116.035 34.326 2.464 1.291 1.845 H7C2 LET 33 LET H5C1 H5C1 H 0 0 N N N N N N -26.086 114.604 34.008 0.933 -1.253 1.696 H5C1 LET 34 LET H5C2 H5C2 H 0 0 N N N N N N -25.884 114.316 35.827 1.518 -0.413 3.137 H5C2 LET 35 LET H3C1 H3C1 H 0 0 N N N N N N -23.751 114.055 33.784 -1.436 -1.137 5.093 H3C1 LET 36 LET H3C2 H3C2 H 0 0 N N N N N N -22.495 115.080 34.616 0.186 -0.438 5.049 H3C2 LET 37 LET H2C1 H2C1 H 0 0 N N N N N N -23.134 116.917 33.016 -0.694 1.701 4.128 H2C1 LET 38 LET H2C2 H2C2 H 0 0 N N N N N N -24.090 115.666 32.095 -2.332 1.072 4.114 H2C2 LET 39 LET H1 H1 H 0 1 N N N N N N -20.689 114.219 31.638 -2.201 3.041 7.047 H1 LET 40 LET HEC1 HEC1 H 0 0 N N N N N N -23.171 118.508 35.367 -3.230 -0.886 3.727 HEC1 LET 41 LET HEC2 HEC2 H 0 0 N N N N N N -22.266 117.023 35.068 -2.456 -2.367 4.309 HEC2 LET 42 LET HDC1 HDC1 H 0 0 N N N N N N -22.432 116.365 37.439 -4.606 -2.910 3.247 HDC1 LET 43 LET HDC2 HDC2 H 0 0 N N N N N N -23.433 117.836 37.787 -3.274 -3.628 2.337 HDC2 LET 44 LET HGC1 HGC1 H 0 0 N N N N N N -21.326 119.065 36.717 -3.382 -1.703 0.713 HGC1 LET 45 LET HGC2 HGC2 H 0 0 N N N N N N -20.480 117.563 37.255 -4.734 -1.030 1.625 HGC2 LET 46 LET HBC1 HBC1 H 0 0 N N N N N N -21.590 117.924 39.519 -6.073 -3.088 1.195 HBC1 LET 47 LET HBC2 HBC2 H 0 0 N N N N N N -22.035 119.582 38.920 -4.722 -3.814 0.340 HBC2 LET 48 LET HA HA H 0 1 N N N Y N N -19.233 118.422 39.076 -6.377 -2.957 -1.263 HA LET 49 LET H HN1 H 0 1 N N N Y Y N -20.441 120.584 40.660 -4.824 -1.574 -2.566 HN1 LET 50 LET H2 HN2 H 0 1 N Y N Y Y N -19.032 119.808 40.946 -3.707 -2.316 -1.446 HN2 LET 51 LET HXT HXT H 0 1 N Y N Y N Y 0.255 0.753 -0.520 -8.125 -0.399 0.371 HXT LET 52 # 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 LET O7 C8 DOUB N N 1 LET O4 C11 SING N N 2 LET O4 H4 SING N N 3 LET C11 O3 DOUB N N 4 LET C11 C10 SING N N 5 LET C10 C9 SING N N 6 LET C10 H101 SING N N 7 LET C10 H102 SING N N 8 LET C9 C8 SING N N 9 LET C9 H9C1 SING N N 10 LET C9 H9C2 SING N N 11 LET C8 C7 SING N N 12 LET C7 O6 SING N N 13 LET C7 H7C1 SING N N 14 LET C7 H7C2 SING N N 15 LET O6 C5 SING N N 16 LET C5 C4 SING N N 17 LET C5 H5C1 SING N N 18 LET C5 H5C2 SING N N 19 LET C4 C3 SING N N 20 LET C4 NZ DOUB N E 21 LET C3 C2 SING N N 22 LET C3 H3C1 SING N N 23 LET C3 H3C2 SING N N 24 LET C2 C1 SING N N 25 LET C2 H2C1 SING N N 26 LET C2 H2C2 SING N N 27 LET C1 O1 SING N N 28 LET C1 O2 DOUB N N 29 LET O1 H1 SING N N 30 LET NZ CE SING N N 31 LET CE CD SING N N 32 LET CE HEC1 SING N N 33 LET CE HEC2 SING N N 34 LET CD CG SING N N 35 LET CD HDC1 SING N N 36 LET CD HDC2 SING N N 37 LET CG CB SING N N 38 LET CG HGC1 SING N N 39 LET CG HGC2 SING N N 40 LET CB CA SING N N 41 LET CB HBC1 SING N N 42 LET CB HBC2 SING N N 43 LET CA N SING N N 44 LET CA C SING N N 45 LET CA HA SING N N 46 LET N H SING N N 47 LET N H2 SING N N 48 LET C O DOUB N N 49 LET C OXT SING N N 50 LET OXT HXT SING N N 51 # 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 LET SMILES ACDLabs 10.04 "O=C(COC/C(=N/CCCCC(C(=O)O)N)CCC(=O)O)CCC(=O)O" LET SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCN=C(CCC(O)=O)COCC(=O)CCC(O)=O)C(O)=O" LET SMILES CACTVS 3.341 "N[CH](CCCCN=C(CCC(O)=O)COCC(=O)CCC(O)=O)C(O)=O" LET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC/N=C(\CCC(=O)O)/COCC(=O)CCC(=O)O)C[C@@H](C(=O)O)N" LET SMILES "OpenEye OEToolkits" 1.5.0 "C(CCN=C(CCC(=O)O)COCC(=O)CCC(=O)O)CC(C(=O)O)N" LET InChI InChI 1.03 "InChI=1S/C16H26N2O8/c17-13(16(24)25)3-1-2-8-18-11(4-6-14(20)21)9-26-10-12(19)5-7-15(22)23/h13H,1-10,17H2,(H,20,21)(H,22,23)(H,24,25)/b18-11+/t13-/m0/s1" LET InChIKey InChI 1.03 CAXNMAPFZIWDHX-FHXOWUIVSA-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 LET "SYSTEMATIC NAME" ACDLabs 10.04 "(E)-N~6~-{3-carboxy-1-[(4-carboxy-2-oxobutoxy)methyl]propylidene}-L-lysine" LET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[5-hydroxy-1-(5-hydroxy-2,5-dioxo-pentoxy)-5-oxo-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 LET "Create component" 2005-09-11 EBI LET "Modify descriptor" 2011-06-04 RCSB LET "Modify one letter code" 2014-01-20 EBI LET "Modify model coordinates code" 2014-01-20 EBI LET "Modify synonyms" 2014-01-20 EBI LET "Modify synonyms" 2020-06-05 PDBE LET "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LET _pdbx_chem_comp_synonyms.name "2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-PROPYLIDENEAMINO]-HEXANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #