data_CLE
# 
_chem_comp.id                                    CLE 
_chem_comp.name                                  "LEUCINE AMIDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-12 
_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                        130.188 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     CLE 
_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        1D5Z 
_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 
CLE N    N    N 0 1 N N N 18.998 24.915 23.411 -1.625 0.694  -0.438 N    CLE 1  
CLE CA   CA   C 0 1 N N S 18.928 23.493 23.610 -0.178 0.446  -0.489 CA   CLE 2  
CLE CB   CB   C 0 1 N N N 17.487 23.114 23.884 0.198  -0.594 0.566  CB   CLE 3  
CLE CG   CG   C 0 1 N N N 16.948 23.878 25.077 -0.181 -0.073 1.954  CG   CLE 4  
CLE CD1  CD1  C 0 1 N N N 15.577 23.327 25.401 0.196  -1.114 3.010  CD1  CLE 5  
CLE CD2  CD2  C 0 1 N N N 17.874 23.704 26.257 0.569  1.230  2.232  CD2  CLE 6  
CLE C    C    C 0 1 N N N 19.419 22.851 22.333 0.195  -0.066 -1.856 C    CLE 7  
CLE O    O    O 0 1 N N N 19.086 23.318 21.271 -0.603 -0.712 -2.500 O    CLE 8  
CLE N2   N2   N 0 1 N N N 20.007 21.659 22.443 1.417  0.192  -2.362 N2   CLE 9  
CLE H2   HN   H 0 1 N Y N 19.968 25.170 23.226 -1.844 0.934  0.516  H2   CLE 10 
CLE H    H    H 0 1 N N N 18.597 25.438 24.189 -2.077 -0.188 -0.626 H    CLE 11 
CLE HA   HA   H 0 1 N N N 19.548 23.155 24.472 0.356  1.375  -0.291 HA   CLE 12 
CLE HB2  HB1  H 0 1 N N N 16.845 23.250 22.982 1.272  -0.778 0.528  HB2  CLE 13 
CLE HB3  HB2  H 0 1 N N N 17.366 22.012 24.010 -0.336 -1.523 0.368  HB3  CLE 14 
CLE HG   HG   H 0 1 N N N 16.878 24.966 24.846 -1.254 0.110  1.992  HG   CLE 15 
CLE HD11 1HD1 H 0 0 N N N 15.180 23.889 26.278 -0.074 -0.743 3.998  HD11 CLE 16 
CLE HD12 2HD1 H 0 0 N N N 14.885 23.347 24.526 -0.338 -2.043 2.812  HD12 CLE 17 
CLE HD13 3HD1 H 0 0 N N N 15.581 22.223 25.560 1.269  -1.298 2.972  HD13 CLE 18 
CLE HD21 1HD2 H 0 0 N N N 17.477 24.266 27.134 1.643  1.046  2.194  HD21 CLE 19 
CLE HD22 2HD2 H 0 0 N N N 18.053 22.629 26.493 0.301  1.971  1.480  HD22 CLE 20 
CLE HD23 3HD2 H 0 0 N N N 18.922 23.993 26.013 0.299  1.601  3.221  HD23 CLE 21 
CLE HN21 1HN2 H 0 0 N N N 20.288 21.264 23.340 1.658  -0.137 -3.242 HN21 CLE 22 
CLE HN22 2HN2 H 0 0 N N N 20.338 21.225 21.581 2.056  0.709  -1.846 HN22 CLE 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 
CLE N   CA   SING N N 1  
CLE N   H2   SING N N 2  
CLE N   H    SING N N 3  
CLE CA  CB   SING N N 4  
CLE CA  C    SING N N 5  
CLE CA  HA   SING N N 6  
CLE CB  CG   SING N N 7  
CLE CB  HB2  SING N N 8  
CLE CB  HB3  SING N N 9  
CLE CG  CD1  SING N N 10 
CLE CG  CD2  SING N N 11 
CLE CG  HG   SING N N 12 
CLE CD1 HD11 SING N N 13 
CLE CD1 HD12 SING N N 14 
CLE CD1 HD13 SING N N 15 
CLE CD2 HD21 SING N N 16 
CLE CD2 HD22 SING N N 17 
CLE CD2 HD23 SING N N 18 
CLE C   O    DOUB N N 19 
CLE C   N2   SING N N 20 
CLE N2  HN21 SING N N 21 
CLE N2  HN22 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 
CLE SMILES           ACDLabs              10.04 "O=C(N)C(N)CC(C)C"                                                                
CLE InChI            InChI                1.02b "InChI=1/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1/f/h8H2" 
CLE InChIKey         InChI                1.02b FORGMRSGVSYZQR-WOIGERFODY                                                         
CLE SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)C(N)=O"                                                            
CLE SMILES           CACTVS               3.341 "CC(C)C[CH](N)C(N)=O"                                                             
CLE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N)N"                                                           
CLE SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)N)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 
CLE "SYSTEMATIC NAME" ACDLabs              10.04 L-leucinamide                       
CLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methyl-pentanamide" 
# 
