data_KYQ
# 
_chem_comp.id                                    KYQ 
_chem_comp.name                                  "(E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H16 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                     2008-04-04 
_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                        232.234 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     KYQ 
_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        3C0J 
_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 
KYQ N    N    N 0 1 N N N -0.327 30.870 -3.285  -4.205 0.604  -1.555 N    KYQ 1  
KYQ CA   CA   C 0 1 N N S 0.671  30.649 -4.345  -3.868 -0.281 -0.431 CA   KYQ 2  
KYQ CB   CB   C 0 1 N N N 0.324  31.474 -5.577  -2.579 0.208  0.234  CB   KYQ 3  
KYQ CG   CG   C 0 1 N N N 1.328  31.311 -6.715  -1.415 0.075  -0.750 CG   KYQ 4  
KYQ CD   CD   C 0 1 N N N 1.013  32.190 -7.919  -0.127 0.564  -0.085 CD   KYQ 5  
KYQ CE   CE   C 0 1 N N N 2.136  32.052 -8.947  1.037  0.431  -1.069 CE   KYQ 6  
KYQ NZ   NZ   N 0 1 N N N 1.736  32.963 -10.035 2.271  0.899  -0.432 NZ   KYQ 7  
KYQ C11  C11  C 0 1 N N N 2.337  33.326 -11.103 3.226  0.077  -0.204 C11  KYQ 8  
KYQ C12  C12  C 0 1 N N N 1.727  34.296 -12.023 4.429  0.526  0.536  C12  KYQ 9  
KYQ O16  O16  O 0 1 N N N 0.652  34.876 -11.687 4.518  1.798  0.969  O16  KYQ 10 
KYQ O15  O15  O 0 1 N N N 2.346  34.532 -13.106 5.334  -0.253 0.752  O15  KYQ 11 
KYQ C13  C13  C 0 1 N N N 3.713  32.788 -11.400 3.126  -1.346 -0.688 C13  KYQ 12 
KYQ O14  O14  O 0 1 N N N 3.629  31.404 -11.780 4.245  -2.093 -0.206 O14  KYQ 13 
KYQ C    C    C 0 1 N N N 1.998  31.089 -3.798  -4.989 -0.265 0.575  C    KYQ 14 
KYQ O    O    O 0 1 N N N 2.257  32.295 -3.611  -5.782 0.647  0.582  O    KYQ 15 
KYQ OXT  OXT  O 0 1 N Y N 2.849  30.116 -3.498  -5.108 -1.265 1.463  OXT  KYQ 16 
KYQ HN   HN   H 0 1 N N N 0.133  30.920 -2.399  -5.016 0.265  -2.050 HN   KYQ 17 
KYQ HNA  HNA  H 0 1 N Y N -0.812 31.727 -3.458  -4.344 1.552  -1.239 HNA  KYQ 18 
KYQ HA   HA   H 0 1 N N N 0.694  29.590 -4.641  -3.723 -1.297 -0.799 HA   KYQ 19 
KYQ HB   HB   H 0 1 N N N -0.663 31.151 -5.940  -2.694 1.253  0.522  HB   KYQ 20 
KYQ HBA  HBA  H 0 1 N N N 0.337  32.532 -5.277  -2.377 -0.393 1.120  HBA  KYQ 21 
KYQ HG   HG   H 0 1 N N N 2.324  31.585 -6.338  -1.301 -0.970 -1.039 HG   KYQ 22 
KYQ HGA  HGA  H 0 1 N N N 1.282  30.264 -7.049  -1.618 0.677  -1.636 HGA  KYQ 23 
KYQ HD   HD   H 0 1 N N N 0.061  31.872 -8.368  -0.241 1.609  0.204  HD   KYQ 24 
KYQ HDA  HDA  H 0 1 N N N 0.930  33.239 -7.600  0.075  -0.037 0.801  HDA  KYQ 25 
KYQ HE   HE   H 0 1 N N N 3.108  32.341 -8.520  1.151  -0.614 -1.357 HE   KYQ 26 
KYQ HEA  HEA  H 0 1 N N N 2.267  31.016 -9.292  0.835  1.033  -1.955 HEA  KYQ 27 
KYQ HO16 HO16 H 0 0 N N N 0.401  35.495 -12.363 5.322  2.044  1.447  HO16 KYQ 28 
KYQ H13  H13  H 0 1 N N N 4.159  33.365 -12.224 2.204  -1.793 -0.317 H13  KYQ 29 
KYQ H13A H13A H 0 0 N N N 4.338  32.878 -10.499 3.123  -1.360 -1.778 H13A KYQ 30 
KYQ HO14 HO14 H 0 0 N N N 3.610  31.336 -12.727 4.246  -3.020 -0.480 HO14 KYQ 31 
KYQ HOXT HOXT H 0 0 N Y N 3.644  30.490 -3.136  -5.844 -1.211 2.088  HOXT KYQ 32 
# 
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 
KYQ CA  N    SING N N 1  
KYQ N   HN   SING N N 2  
KYQ N   HNA  SING N N 3  
KYQ CB  CA   SING N N 4  
KYQ CA  C    SING N N 5  
KYQ CA  HA   SING N N 6  
KYQ CG  CB   SING N N 7  
KYQ CB  HB   SING N N 8  
KYQ CB  HBA  SING N N 9  
KYQ CD  CG   SING N N 10 
KYQ CG  HG   SING N N 11 
KYQ CG  HGA  SING N N 12 
KYQ CE  CD   SING N N 13 
KYQ CD  HD   SING N N 14 
KYQ CD  HDA  SING N N 15 
KYQ NZ  CE   SING N N 16 
KYQ CE  HE   SING N N 17 
KYQ CE  HEA  SING N N 18 
KYQ C11 NZ   DOUB N N 19 
KYQ C12 C11  SING N N 20 
KYQ C13 C11  SING N N 21 
KYQ O15 C12  DOUB N N 22 
KYQ C12 O16  SING N N 23 
KYQ O16 HO16 SING N N 24 
KYQ O14 C13  SING N N 25 
KYQ C13 H13  SING N N 26 
KYQ C13 H13A SING N N 27 
KYQ O14 HO14 SING N N 28 
KYQ C   O    DOUB N N 29 
KYQ C   OXT  SING N N 30 
KYQ OXT HOXT SING N N 31 
# 
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 
KYQ SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCC/N=C(/C(=O)O)CO"                                                                                           
KYQ InChI            InChI                1.02b "InChI=1/C9H16N2O5/c10-6(8(13)14)3-1-2-4-11-7(5-12)9(15)16/h6,12H,1-5,10H2,(H,13,14)(H,15,16)/b11-7+/t6-/m0/s1/f/h13,15H" 
KYQ InChIKey         InChI                1.02b KPQVRBQSBOCTRG-QHOGWSCFDB                                                                                                 
KYQ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCCCN=C(CO)C(O)=O)C(O)=O"                                                                                        
KYQ SMILES           CACTVS               3.341 "N[CH](CCCCN=C(CO)C(O)=O)C(O)=O"                                                                                          
KYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC/N=C(\CO)/C(=O)O)C[C@@H](C(=O)O)N"                                                                                   
KYQ SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCN=C(CO)C(=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 
KYQ "SYSTEMATIC NAME" ACDLabs              10.04 "(E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine"                         
KYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[(1,3-dihydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid" 
# 
