data_LEM
# 
_chem_comp.id                                    LEM 
_chem_comp.name                                  "(3S)-3-amino-5-methylhexan-2-one" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         Deoxy-methyl-leucine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-07 
_chem_comp.pdbx_modified_date                    2009-02-17 
_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                        129.200 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     LEM 
_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        2ZKS 
_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 
LEM O    O    O 0 1 N N N -25.814 -20.548 20.347 2.631  -0.552 0.545  O    LEM 1  
LEM C    C    C 0 1 N N N -26.446 -20.644 19.285 1.849  0.225  0.051  C    LEM 2  
LEM CZ   CZ   C 0 1 N N N -27.656 -19.733 19.115 2.222  1.677  -0.101 CZ   LEM 3  
LEM CA   CA   C 0 1 N N S -26.017 -21.667 18.180 0.501  -0.260 -0.419 CA   LEM 4  
LEM N    N    N 0 1 N N N -26.862 -21.710 16.973 0.511  -1.726 -0.505 N    LEM 5  
LEM CB   CB   C 0 1 N N N -24.548 -21.559 17.712 -0.575 0.186  0.573  CB   LEM 6  
LEM CG   CG   C 0 1 N N N -24.022 -22.625 16.746 -1.955 -0.197 0.034  CG   LEM 7  
LEM CD2  CD2  C 0 1 N N N -24.549 -24.025 17.013 -3.021 0.135  1.079  CD2  LEM 8  
LEM CD1  CD1  C 0 1 N N N -22.532 -22.693 16.937 -2.237 0.587  -1.250 CD1  LEM 9  
LEM HZ   HZ   H 0 1 N N N -28.092 -19.514 20.101 3.228  1.836  0.288  HZ   LEM 10 
LEM HZA  HZA  H 0 1 N N N -27.343 -18.794 18.635 2.193  1.951  -1.155 HZA  LEM 11 
LEM HZB  HZB  H 0 1 N N N -28.406 -20.234 18.486 1.516  2.294  0.455  HZB  LEM 12 
LEM HA   HA   H 0 1 N N N -26.156 -22.603 18.741 0.287  0.160  -1.401 HA   LEM 13 
LEM HN   HN   H 0 1 N N N -27.826 -21.720 17.240 1.169  -2.043 -1.201 HN   LEM 14 
LEM HNA  HNA  H 0 1 N N N -26.680 -20.904 16.410 0.708  -2.140 0.394  HNA  LEM 15 
LEM HB   HB   H 0 1 N N N -24.449 -20.591 17.200 -0.411 -0.305 1.532  HB   LEM 16 
LEM HBA  HBA  H 0 1 N N N -23.952 -21.691 18.627 -0.524 1.267  0.704  HBA  LEM 17 
LEM HG   HG   H 0 1 N N N -24.347 -22.332 15.737 -1.977 -1.265 -0.181 HG   LEM 18 
LEM HD2  HD2  H 0 1 N N N -24.676 -24.558 16.059 -2.999 1.204  1.294  HD2  LEM 19 
LEM HD2A HD2A H 0 0 N N N -23.834 -24.572 17.645 -4.004 -0.137 0.695  HD2A LEM 20 
LEM HD2B HD2B H 0 0 N N N -25.519 -23.959 17.528 -2.820 -0.423 1.993  HD2B LEM 21 
LEM HD1  HD1  H 0 1 N N N -22.036 -22.710 15.955 -3.220 0.314  -1.634 HD1  LEM 22 
LEM HD1A HD1A H 0 0 N N N -22.194 -21.812 17.503 -2.214 1.656  -1.035 HD1A LEM 23 
LEM HD1B HD1B H 0 0 N N N -22.275 -23.607 17.493 -1.477 0.350  -1.995 HD1B LEM 24 
# 
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 
LEM O   C    DOUB N N 1  
LEM C   CZ   SING N N 2  
LEM C   CA   SING N N 3  
LEM CA  N    SING N N 4  
LEM CA  CB   SING N N 5  
LEM CB  CG   SING N N 6  
LEM CG  CD2  SING N N 7  
LEM CG  CD1  SING N N 8  
LEM CZ  HZ   SING N N 9  
LEM CZ  HZA  SING N N 10 
LEM CZ  HZB  SING N N 11 
LEM CA  HA   SING N N 12 
LEM N   HN   SING N N 13 
LEM N   HNA  SING N N 14 
LEM CB  HB   SING N N 15 
LEM CB  HBA  SING N N 16 
LEM CG  HG   SING N N 17 
LEM CD2 HD2  SING N N 18 
LEM CD2 HD2A SING N N 19 
LEM CD2 HD2B SING N N 20 
LEM CD1 HD1  SING N N 21 
LEM CD1 HD1A SING N N 22 
LEM CD1 HD1B SING N N 23 
# 
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 
LEM SMILES           ACDLabs              10.04 "O=C(C)C(N)CC(C)C"                                               
LEM InChI            InChI                1.02b "InChI=1/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m0/s1" 
LEM InChIKey         InChI                1.02b RVCJZAGFTBLSSU-ZETCQYMHBB                                        
LEM SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)C(C)=O"                                           
LEM SMILES           CACTVS               3.341 "CC(C)C[CH](N)C(C)=O"                                            
LEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)C)N"                                          
LEM SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)C)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 
LEM "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-5-methylhexan-2-one"  
LEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-5-methyl-hexan-2-one" 
# 
