data_MLE
# 
_chem_comp.id                                    MLE 
_chem_comp.name                                  N-METHYLLEUCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        145.199 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     MLE 
_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        ? 
_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 
MLE N    N    N 0 1 N N N 51.861 48.436 17.324 1.279  -0.697 0.481  N    MLE 1  
MLE CN   CN   C 0 1 N N N 50.979 48.816 16.164 2.395  0.108  0.995  CN   MLE 2  
MLE CA   CA   C 0 1 N N S 52.977 47.516 17.110 0.119  0.199  0.388  CA   MLE 3  
MLE CB   CB   C 0 1 N N N 52.370 46.213 16.570 -0.790 -0.261 -0.752 CB   MLE 4  
MLE CG   CG   C 0 1 N N N 51.273 45.532 17.410 -0.013 -0.228 -2.069 CG   MLE 5  
MLE CD1  CD1  C 0 1 N N N 50.705 44.360 16.658 -0.923 -0.689 -3.210 CD1  MLE 6  
MLE CD2  CD2  C 0 1 N N N 51.839 45.133 18.760 0.465  1.198  -2.344 CD2  MLE 7  
MLE C    C    C 0 1 N N N 54.055 48.096 16.204 -0.645 0.167  1.685  C    MLE 8  
MLE O    O    O 0 1 N N N 53.968 49.218 15.705 -1.258 1.143  2.050  O    MLE 9  
MLE OXT  OXT  O 0 1 N Y N 55.144 47.362 15.998 -0.647 -0.945 2.436  OXT  MLE 10 
MLE H    HN   H 0 1 N N N 52.220 49.289 17.752 1.521  -0.957 -0.463 H    MLE 11 
MLE HN1  1HN  H 0 1 N N N 50.127 49.517 16.327 3.284  -0.516 1.083  HN1  MLE 12 
MLE HN2  2HN  H 0 1 N N N 51.620 49.219 15.346 2.595  0.931  0.309  HN2  MLE 13 
MLE HN3  3HN  H 0 1 N N N 50.586 47.883 15.695 2.133  0.507  1.975  HN3  MLE 14 
MLE HA   HA   H 0 1 N N N 53.516 47.322 18.066 0.460  1.216  0.192  HA   MLE 15 
MLE HB2  1HB  H 0 1 N N N 51.987 46.386 15.537 -1.131 -1.277 -0.556 HB2  MLE 16 
MLE HB3  2HB  H 0 1 N N N 53.187 45.481 16.371 -1.651 0.403  -0.821 HB3  MLE 17 
MLE HG   HG   H 0 1 N N N 50.434 46.243 17.594 0.847  -0.893 -2.000 HG   MLE 18 
MLE HD11 1HD1 H 0 0 N N N 49.910 43.867 17.266 -0.370 -0.666 -4.148 HD11 MLE 19 
MLE HD12 2HD1 H 0 0 N N N 50.337 44.650 15.646 -1.265 -1.706 -3.014 HD12 MLE 20 
MLE HD13 3HD1 H 0 0 N N N 51.497 43.641 16.342 -1.784 -0.024 -3.279 HD13 MLE 21 
MLE HD21 1HD2 H 0 0 N N N 51.044 44.640 19.368 -0.395 1.863  -2.413 HD21 MLE 22 
MLE HD22 2HD2 H 0 0 N N N 52.749 44.497 18.662 1.113  1.526  -1.532 HD22 MLE 23 
MLE HD23 3HD2 H 0 0 N N N 52.302 45.995 19.293 1.018  1.221  -3.283 HD23 MLE 24 
MLE HXT  HXT  H 0 1 N Y N 55.817 47.724 15.433 -1.138 -0.965 3.269  HXT  MLE 25 
# 
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 
MLE N   CN   SING N N 1  
MLE N   CA   SING N N 2  
MLE N   H    SING N N 3  
MLE CN  HN1  SING N N 4  
MLE CN  HN2  SING N N 5  
MLE CN  HN3  SING N N 6  
MLE CA  CB   SING N N 7  
MLE CA  C    SING N N 8  
MLE CA  HA   SING N N 9  
MLE CB  CG   SING N N 10 
MLE CB  HB2  SING N N 11 
MLE CB  HB3  SING N N 12 
MLE CG  CD1  SING N N 13 
MLE CG  CD2  SING N N 14 
MLE CG  HG   SING N N 15 
MLE CD1 HD11 SING N N 16 
MLE CD1 HD12 SING N N 17 
MLE CD1 HD13 SING N N 18 
MLE CD2 HD21 SING N N 19 
MLE CD2 HD22 SING N N 20 
MLE CD2 HD23 SING N N 21 
MLE C   O    DOUB N N 22 
MLE C   OXT  SING N N 23 
MLE OXT HXT  SING N N 24 
# 
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 
MLE SMILES           ACDLabs              10.04 "O=C(O)C(NC)CC(C)C"                                                                 
MLE InChI            InChI                1.02b "InChI=1/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1/f/h9H" 
MLE InChIKey         InChI                1.02b XJODGRWDFZVTKW-YXVDDBQFDP                                                           
MLE SMILES_CANONICAL CACTVS               3.341 "CN[C@@H](CC(C)C)C(O)=O"                                                            
MLE SMILES           CACTVS               3.341 "CN[CH](CC(C)C)C(O)=O"                                                              
MLE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)O)NC"                                                            
MLE SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)NC"                                                                 
# 
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 
MLE "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-L-leucine                           
MLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-methyl-2-methylamino-pentanoic acid" 
# 
