data_EKE
# 
_chem_comp.id                                    EKE 
_chem_comp.name                                  "(4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "EPISULFIDE METHYLGLUTAMATE" 
_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                        147.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EKE 
_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 
EKE N    N    N 0 1 N N N -5.752 -3.191 35.370 1.217  -1.805 0.395  N    EKE 1  
EKE CA   CA   C 0 1 N N S -6.261 -1.882 35.757 1.150  -0.470 -0.213 CA   EKE 2  
EKE CB   CB   C 0 1 N N N -6.534 -1.827 37.263 -0.162 0.208  0.187  CB   EKE 3  
EKE CG   CG   C 0 1 N N N -7.801 -2.551 37.720 -1.339 -0.567 -0.408 CG   EKE 4  
EKE CD   CD   C 0 1 N N N -7.998 -2.517 39.230 -2.631 0.101  -0.014 CD   EKE 5  
EKE OE1  OE1  O 0 1 N N N -7.061 -2.112 39.958 -2.612 1.094  0.673  OE1  EKE 6  
EKE OE2  OE2  O 0 1 N N N -9.096 -2.904 39.690 -3.802 -0.409 -0.426 OE2  EKE 7  
EKE C    C    C 0 1 N N R -5.278 -0.783 35.350 2.330  0.373  0.277  C    EKE 8  
EKE O    O    O 0 1 N N N -5.943 0.403  35.143 2.265  1.672  -0.315 O    EKE 9  
EKE CMK  CMK  C 0 1 N N N -5.130 -0.605 33.841 3.642  -0.305 -0.124 CMK  EKE 10 
EKE HN1  1HN  H 0 1 N N N -4.871 -3.350 35.814 2.135  -2.171 0.192  HN1  EKE 11 
EKE HN2  2HN  H 0 1 N N N -5.635 -3.224 34.377 1.172  -1.672 1.394  HN2  EKE 12 
EKE HA   HA   H 0 1 N N N -7.211 -1.714 35.230 1.195  -0.562 -1.298 HA   EKE 13 
EKE HB1  1HB  H 0 1 N N N -6.677 -0.765 37.513 -0.247 0.220  1.274  HB1  EKE 14 
EKE HB2  2HB  H 0 1 N N N -5.680 -2.296 37.774 -0.172 1.231  -0.189 HB2  EKE 15 
EKE HG1  1HG  H 0 1 N N N -7.703 -3.606 37.424 -1.253 -0.579 -1.495 HG1  EKE 16 
EKE HG2  2HG  H 0 1 N N N -8.666 -2.063 37.248 -1.328 -1.590 -0.032 HG2  EKE 17 
EKE HOE2 HOE2 H 0 0 N N N -9.084 -2.836 40.638 -4.632 0.020  -0.173 HOE2 EKE 18 
EKE H    H    H 0 1 N N N -4.454 -0.991 36.049 2.285  0.465  1.362  H    EKE 19 
EKE HO   HO   H 0 1 N N N -6.096 0.830  35.977 2.308  1.546  -1.273 HO   EKE 20 
EKE HMK1 1HMK H 0 0 N N N -5.989 -1.067 33.332 4.482  0.296  0.225  HMK1 EKE 21 
EKE HMK2 2HMK H 0 0 N N N -4.201 -1.087 33.504 3.691  -1.296 0.327  HMK2 EKE 22 
EKE HMK3 3HMK H 0 0 N N N -5.094 0.468  33.600 3.687  -0.397 -1.209 HMK3 EKE 23 
# 
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 
EKE N   CA   SING N N 1  
EKE N   HN1  SING N N 2  
EKE N   HN2  SING N N 3  
EKE CA  CB   SING N N 4  
EKE CA  C    SING N N 5  
EKE CA  HA   SING N N 6  
EKE CB  CG   SING N N 7  
EKE CB  HB1  SING N N 8  
EKE CB  HB2  SING N N 9  
EKE CG  CD   SING N N 10 
EKE CG  HG1  SING N N 11 
EKE CG  HG2  SING N N 12 
EKE CD  OE1  DOUB N N 13 
EKE CD  OE2  SING N N 14 
EKE OE2 HOE2 SING N N 15 
EKE C   O    SING N N 16 
EKE C   CMK  SING N N 17 
EKE C   H    SING N N 18 
EKE O   HO   SING N N 19 
EKE CMK HMK1 SING N N 20 
EKE CMK HMK2 SING N N 21 
EKE CMK HMK3 SING N N 22 
# 
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 
EKE SMILES           ACDLabs              10.04 O=C(O)CCC(N)C(O)C                                                                      
EKE InChI            InChI                1.02b InChI=1/C6H13NO3/c1-4(8)5(7)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1/f/h9H 
EKE InChIKey         InChI                1.02b KQVZQZMTPOUJTI-HAJZCNAHDG                                                              
EKE SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@@H](N)CCC(O)=O                                                            
EKE SMILES           CACTVS               3.341 C[CH](O)[CH](N)CCC(O)=O                                                                
EKE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@H](CCC(=O)O)N)O                                                              
EKE SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(CCC(=O)O)N)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 
EKE "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,5R)-4-amino-5-hydroxyhexanoic acid"  
EKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R)-4-amino-5-hydroxy-hexanoic acid" 
# 
