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               ? 
_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                    2009-01-07 
_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                       X 
_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        ? 
_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.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 -28.506 117.680 32.445 0.353  3.063  0.441  O7   LET 1  
LET O4   O4   O 0 1 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 -26.428 119.831 31.387 3.535  4.899  -1.830 C11  LET 3  
LET O3   O3   O 0 1 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 -25.763 118.588 31.932 2.349  4.380  -1.046 C10  LET 5  
LET C9   C9   C 0 1 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 -27.597 117.355 33.209 1.440  2.489  0.400  C8   LET 7  
LET C7   C7   C 0 1 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 -27.010 115.943 35.245 0.490  0.740  1.777  O6   LET 9  
LET C5   C5   C 0 1 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 -24.529 115.681 34.926 -0.618 -0.867 3.126  C4   LET 11 
LET C3   C3   C 0 1 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 -23.230 115.853 32.755 -1.367 0.993  4.627  C2   LET 13 
LET C1   C1   C 0 1 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 -21.467 114.301 32.177 -2.076 2.702  6.135  O1   LET 15 
LET O2   O2   O 0 1 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 -24.286 116.714 35.620 -1.579 -1.539 2.602  NZ   LET 17 
LET CE   CE   C 0 1 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 -22.624 117.415 37.171 -3.745 -2.675 2.609  CD   LET 19 
LET CG   CG   C 0 1 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 -21.322 118.748 38.841 -5.212 -2.856 0.556  CB   LET 21 
LET CA   CA   C 0 1 N N S -19.939 119.251 39.232 -5.712 -2.244 -0.761 CA   LET 22 
LET N    N    N 0 1 N N 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 -19.536 120.444 38.409 -6.496 -0.967 -0.537 C    LET 24 
LET O    O    O 0 1 N N N -19.997 121.528 38.729 -6.217 0.140  -0.975 O    LET 25 
LET OXT  OXT  O 0 1 N Y N ?       ?       ?      -7.596 -1.211 0.223  OXT  LET 26 
LET H4   H4   H 0 1 N N N -27.031 121.516 31.650 3.960  6.425  -3.023 H4   LET 27 
LET H101 1H10 H 0 0 N N N -24.687 118.782 32.050 2.039  5.145  -0.326 H101 LET 28 
LET H102 2H10 H 0 0 N N N -25.925 117.755 31.232 1.535  4.218  -1.762 H102 LET 29 
LET H9C1 1H9C H 0 0 N N N -26.647 119.162 33.777 2.918  2.313  -1.104 H9C1 LET 30 
LET H9C2 2H9C H 0 0 N N N -25.588 117.665 33.853 3.471  3.154  0.360  H9C2 LET 31 
LET H7C1 1H7C H 0 0 N N N -27.399 115.275 33.385 1.961  0.405  0.375  H7C1 LET 32 
LET H7C2 2H7C H 0 0 N N N -28.830 116.035 34.326 2.464  1.291  1.845  H7C2 LET 33 
LET H5C1 1H5C H 0 0 N N N -26.086 114.604 34.008 0.933  -1.253 1.696  H5C1 LET 34 
LET H5C2 2H5C H 0 0 N N N -25.884 114.316 35.827 1.518  -0.413 3.137  H5C2 LET 35 
LET H3C1 1H3C H 0 0 N N N -23.751 114.055 33.784 -1.436 -1.137 5.093  H3C1 LET 36 
LET H3C2 2H3C H 0 0 N N N -22.495 115.080 34.616 0.186  -0.438 5.049  H3C2 LET 37 
LET H2C1 1H2C H 0 0 N N N -23.134 116.917 33.016 -0.694 1.701  4.128  H2C1 LET 38 
LET H2C2 2H2C H 0 0 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 -20.689 114.219 31.638 -2.201 3.041  7.047  H1   LET 40 
LET HEC1 1HEC H 0 0 N N N -23.171 118.508 35.367 -3.230 -0.886 3.727  HEC1 LET 41 
LET HEC2 2HEC H 0 0 N N N -22.266 117.023 35.068 -2.456 -2.367 4.309  HEC2 LET 42 
LET HDC1 1HDC H 0 0 N N N -22.432 116.365 37.439 -4.606 -2.910 3.247  HDC1 LET 43 
LET HDC2 2HDC H 0 0 N N N -23.433 117.836 37.787 -3.274 -3.628 2.337  HDC2 LET 44 
LET HGC1 1HGC H 0 0 N N N -21.326 119.065 36.717 -3.382 -1.703 0.713  HGC1 LET 45 
LET HGC2 2HGC H 0 0 N N N -20.480 117.563 37.255 -4.734 -1.030 1.625  HGC2 LET 46 
LET HBC1 1HBC H 0 0 N N N -21.590 117.924 39.519 -6.073 -3.088 1.195  HBC1 LET 47 
LET HBC2 2HBC H 0 0 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 -19.233 118.422 39.076 -6.377 -2.957 -1.263 HA   LET 49 
LET HN1  1HN  H 0 1 N N N -20.441 120.584 40.660 -4.824 -1.574 -2.566 HN1  LET 50 
LET HN2  2HN  H 0 1 N N 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 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   HN1  SING N N 47 
LET N   HN2  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 InChI            InChI                1.02b "InChI=1/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/f/h20,22,24H" 
LET InChIKey         InChI                1.02b CAXNMAPFZIWDHX-AVUYYSLADQ                                                                                                                                             
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"                                                                                                                       
# 
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" 
# 
