data_KMH
# 
_chem_comp.id                                    KMH 
_chem_comp.name                                  "(5S)-5-AMINO-3-OXO-HEXANOIC 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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-31 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                     KMH 
_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        2Y7F 
_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 
KMH N    N    N 0 1 N N N -27.368 -40.039 32.193 -2.483 1.125  -0.743 N    KMH 1  
KMH CB   CB   C 0 1 N N S -26.109 -40.476 32.794 -2.458 0.067  0.275  CB   KMH 2  
KMH CG   CG   C 0 1 N N N -25.972 -39.857 34.178 -3.800 -0.668 0.280  CG   KMH 3  
KMH CE   CE   C 0 1 N N N -25.293 -45.012 31.165 2.450  -0.071 -0.016 CE   KMH 4  
KMH OF1  OF1  O 0 1 N N N -26.233 -45.122 30.352 2.276  1.083  0.299  OF1  KMH 5  
KMH OF2  OF2  O 0 1 N N N -24.787 -45.942 31.815 3.695  -0.535 -0.204 OF2  KMH 6  
KMH CA   CA   C 0 1 N N N -26.162 -41.994 32.884 -1.336 -0.923 -0.046 CA   KMH 7  
KMH C    C    C 0 1 N N N -25.898 -42.600 31.505 -0.004 -0.228 0.069  C    KMH 8  
KMH C2   C2   C 0 1 N N N -24.745 -43.608 31.410 1.269  -0.988 -0.199 C2   KMH 9  
KMH O    O    O 0 1 N N N -26.579 -42.284 30.516 0.043  0.939  0.377  O    KMH 10 
KMH HN1  HN1  H 0 1 N N N -28.062 -39.939 32.906 -1.632 1.667  -0.723 HN1  KMH 11 
KMH HN2  HN2  H 0 1 N N N -27.232 -39.160 31.736 -2.644 0.740  -1.662 HN2  KMH 12 
KMH HB   HB   H 0 1 N N N -25.242 -40.162 32.195 -2.283 0.509  1.255  HB   KMH 13 
KMH HG1C HG1C H 0 0 N N N -25.939 -40.654 34.935 -3.976 -1.110 -0.701 HG1C KMH 14 
KMH HG2C HG2C H 0 0 N N N -25.044 -39.268 34.226 -3.782 -1.453 1.035  HG2C KMH 15 
KMH HG3C HG3C H 0 0 N N N -26.834 -39.202 34.373 -4.599 0.037  0.508  HG3C KMH 16 
KMH HA1C HA1C H 0 0 N N N -25.396 -42.345 33.591 -1.374 -1.755 0.657  HA1C KMH 17 
KMH HA2C HA2C H 0 0 N N N -27.157 -42.304 33.235 -1.463 -1.299 -1.061 HA2C KMH 18 
KMH H21C H21C H 0 0 N N N -24.177 -43.600 32.352 1.257  -1.367 -1.220 H21C KMH 19 
KMH H22C H22C H 0 0 N N N -24.089 -43.327 30.573 1.346  -1.823 0.498  H22C KMH 20 
KMH HF2  HF2  H 0 1 N N N -25.226 -46.756 31.599 4.421  0.091  -0.075 HF2  KMH 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 
KMH N   CB   SING N N 1  
KMH CB  CG   SING N N 2  
KMH CB  CA   SING N N 3  
KMH CE  OF2  SING N N 4  
KMH CE  OF1  DOUB N N 5  
KMH CE  C2   SING N N 6  
KMH CA  C    SING N N 7  
KMH C   O    DOUB N N 8  
KMH C   C2   SING N N 9  
KMH OF2 HF2  SING N N 10 
KMH N   HN1  SING N N 11 
KMH N   HN2  SING N N 12 
KMH CB  HB   SING N N 13 
KMH CG  HG1C SING N N 14 
KMH CG  HG2C SING N N 15 
KMH CG  HG3C SING N N 16 
KMH CA  HA1C SING N N 17 
KMH CA  HA2C SING N N 18 
KMH C2  H21C SING N N 19 
KMH C2  H22C 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 
KMH SMILES_CANONICAL CACTVS               3.352 "C[C@H](N)CC(=O)CC(O)=O"                                                     
KMH SMILES           CACTVS               3.352 "C[CH](N)CC(=O)CC(O)=O"                                                      
KMH SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H](CC(=O)CC(=O)O)N"                                                    
KMH SMILES           "OpenEye OEToolkits" 1.6.1 "CC(CC(=O)CC(=O)O)N"                                                         
KMH InChI            InChI                1.03  "InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" 
KMH InChIKey         InChI                1.03  FAASBXNEOGMQHS-BYPYZUCNSA-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 
KMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5S)-5-amino-3-oxo-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 
KMH "Create component"  2011-01-31 EBI  
KMH "Modify descriptor" 2011-06-04 RCSB 
# 
