data_MKE
# 
_chem_comp.id                                    MKE 
_chem_comp.name                                  "(4S)-4-AMINO-5-OXOHEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "METHYLKETONE GLUTAMATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        145.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MKE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2HAL 
_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.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 
MKE N    N    N 0 1 N N N -5.805 -3.146 35.341 1.240  -1.861 0.071  N    MKE 1  
MKE CA   CA   C 0 1 N N S -6.376 -1.855 35.722 1.169  -0.494 -0.462 CA   MKE 2  
MKE CB   CB   C 0 1 N N N -6.587 -1.781 37.239 -0.089 0.196  0.071  CB   MKE 3  
MKE CG   CG   C 0 1 N N N -7.806 -2.558 37.741 -1.330 -0.516 -0.473 CG   MKE 4  
MKE CD   CD   C 0 1 N N N -7.981 -2.504 39.252 -2.569 0.164  0.052  CD   MKE 5  
MKE OE1  OE1  O 0 1 N N N -7.034 -2.098 39.963 -3.782 -0.293 -0.295 OE1  MKE 6  
MKE OE2  OE2  O 0 1 N N N -9.077 -2.877 39.728 -2.469 1.119  0.785  OE2  MKE 7  
MKE C    C    C 0 1 N N N -5.547 -0.672 35.210 2.387  0.279  -0.028 C    MKE 8  
MKE O    O    O 0 1 N N N -5.943 0.468  35.304 3.086  -0.145 0.861  O    MKE 9  
MKE CMK  CMK  C 0 1 N N N -5.242 -0.932 33.749 2.734  1.581  -0.703 CMK  MKE 10 
MKE HN1  1HN  H 0 1 N N N -4.923 -3.268 35.797 2.129  -2.239 -0.220 HN1  MKE 11 
MKE HN2  2HN  H 0 1 N N N -5.675 -3.174 34.350 1.274  -1.779 1.076  HN2  MKE 12 
MKE HA   HA   H 0 1 N N N -7.359 -1.777 35.234 1.130  -0.530 -1.551 HA   MKE 13 
MKE HB1  1HB  H 0 1 N N N -6.759 -0.723 37.486 -0.093 0.153  1.160  HB1  MKE 14 
MKE HB2  2HB  H 0 1 N N N -5.694 -2.200 37.726 -0.097 1.237  -0.252 HB2  MKE 15 
MKE HG1  1HG  H 0 1 N N N -7.655 -3.613 37.468 -1.326 -0.473 -1.562 HG1  MKE 16 
MKE HG2  2HG  H 0 1 N N N -8.704 -2.124 37.277 -1.322 -1.557 -0.150 HG2  MKE 17 
MKE HE1  HE1  H 0 1 N N N -7.290 -2.125 40.878 -4.577 0.143  0.042  HE1  MKE 18 
MKE HMK1 1HMK H 0 0 N N N -4.692 -1.880 33.653 3.641  1.991  -0.258 HMK1 MKE 19 
MKE HMK2 2HMK H 0 0 N N N -4.629 -0.110 33.351 2.897  1.407  -1.766 HMK2 MKE 20 
MKE HMK3 3HMK H 0 0 N N N -6.183 -0.995 33.183 1.914  2.287  -0.572 HMK3 MKE 21 
# 
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 
MKE N   CA   SING N N 1  
MKE N   HN1  SING N N 2  
MKE N   HN2  SING N N 3  
MKE CA  CB   SING N N 4  
MKE CA  C    SING N N 5  
MKE CA  HA   SING N N 6  
MKE CB  CG   SING N N 7  
MKE CB  HB1  SING N N 8  
MKE CB  HB2  SING N N 9  
MKE CG  CD   SING N N 10 
MKE CG  HG1  SING N N 11 
MKE CG  HG2  SING N N 12 
MKE CD  OE1  SING N N 13 
MKE CD  OE2  DOUB N N 14 
MKE OE1 HE1  SING N N 15 
MKE C   O    DOUB N N 16 
MKE C   CMK  SING N N 17 
MKE CMK HMK1 SING N N 18 
MKE CMK HMK2 SING N N 19 
MKE CMK HMK3 SING N N 20 
# 
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 
MKE SMILES           ACDLabs              10.04 O=C(C(N)CCC(=O)O)C                                                              
MKE InChI            InChI                1.02b InChI=1/C6H11NO3/c1-4(8)5(7)2-3-6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1/f/h9H 
MKE InChIKey         InChI                1.02b BEQNQQMUNXSRBI-RJFJIGAVDP                                                       
MKE SMILES_CANONICAL CACTVS               3.341 CC(=O)[C@@H](N)CCC(O)=O                                                         
MKE SMILES           CACTVS               3.341 CC(=O)[CH](N)CCC(O)=O                                                           
MKE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)[C@H](CCC(=O)O)N                                                          
MKE SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)C(CCC(=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 
MKE "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-4-amino-5-oxohexanoic acid"  
MKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-amino-5-oxo-hexanoic acid" 
# 
