data_2LU
# 
_chem_comp.id                                    2LU 
_chem_comp.name                                  "2-AMINO-4-METHYL-PENTANYL GROUP" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H15 N" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         "LEUCINE - REDUCED CARBONYL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-21 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      DCL 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        101.190 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     2LU 
_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 
2LU N    N    N 0 1 N N N 8.760  2.739 19.501 -1.494 0.688  1.166  N    2LU 1  
2LU CA   CA   C 0 1 N N R 9.781  2.904 18.441 -1.208 0.190  -0.186 CA   2LU 2  
2LU C    C    C 0 1 N N N 10.677 1.668 18.218 -2.409 -0.604 -0.703 C    2LU 3  
2LU CB   CB   C 0 1 N N N 10.679 4.118 18.724 0.024  -0.716 -0.146 CB   2LU 4  
2LU CG   CG   C 0 1 N N N 10.046 5.455 19.157 1.251  0.107  0.251  CG   2LU 5  
2LU CD1  CD1  C 0 1 N N N 9.313  6.102 17.985 2.457  -0.820 0.413  CD1  2LU 6  
2LU CD2  CD2  C 0 1 N N N 9.120  5.347 20.419 1.545  1.141  -0.838 CD2  2LU 7  
2LU H    H    H 0 1 N N N 8.167  3.556 19.648 -2.309 1.278  1.091  H    2LU 8  
2LU H2   HN2  H 0 1 N Y N 9.199  2.456 20.376 -1.765 -0.112 1.718  H2   2LU 9  
2LU HA   HA   H 0 1 N N N 9.192  3.055 17.506 -1.017 1.033  -0.850 HA   2LU 10 
2LU HC1  HC1  H 0 1 N N N 10.052 0.767 18.018 -3.287 0.042  -0.731 HC1  2LU 11 
2LU HC2  HC2  H 0 1 N N N 11.446 1.792 17.420 -2.197 -0.973 -1.706 HC2  2LU 12 
2LU HC3  HC3  H 0 1 N N N 11.158 1.359 19.175 -2.600 -1.447 -0.038 HC3  2LU 13 
2LU HB2  1HB  H 0 1 N N N 11.441 3.825 19.483 0.184  -1.156 -1.130 HB2  2LU 14 
2LU HB3  2HB  H 0 1 N N N 11.317 4.302 17.828 -0.133 -1.510 0.585  HB3  2LU 15 
2LU HG   HG   H 0 1 N N N 10.891 6.111 19.470 1.056  0.618  1.194  HG   2LU 16 
2LU HD11 1HD1 H 0 0 N N N 8.855  7.069 18.298 3.331  -0.234 0.695  HD11 2LU 17 
2LU HD12 2HD1 H 0 0 N N N 9.976  6.225 17.097 2.247  -1.557 1.188  HD12 2LU 18 
2LU HD13 3HD1 H 0 0 N N N 8.560  5.413 17.534 2.651  -1.331 -0.530 HD13 2LU 19 
2LU HD21 1HD2 H 0 0 N N N 8.662  6.314 20.732 0.685  1.802  -0.953 HD21 2LU 20 
2LU HD22 2HD2 H 0 0 N N N 8.331  4.574 20.260 2.419  1.728  -0.555 HD22 2LU 21 
2LU HD23 3HD2 H 0 0 N N N 9.671  4.882 21.269 1.739  0.630  -1.781 HD23 2LU 22 
# 
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 
2LU N   CA   SING N N 1  
2LU N   H    SING N N 2  
2LU N   H2   SING N N 3  
2LU CA  C    SING N N 4  
2LU CA  CB   SING N N 5  
2LU CA  HA   SING N N 6  
2LU C   HC1  SING N N 7  
2LU C   HC2  SING N N 8  
2LU C   HC3  SING N N 9  
2LU CB  CG   SING N N 10 
2LU CB  HB2  SING N N 11 
2LU CB  HB3  SING N N 12 
2LU CG  CD1  SING N N 13 
2LU CG  CD2  SING N N 14 
2LU CG  HG   SING N N 15 
2LU CD1 HD11 SING N N 16 
2LU CD1 HD12 SING N N 17 
2LU CD1 HD13 SING N N 18 
2LU CD2 HD21 SING N N 19 
2LU CD2 HD22 SING N N 20 
2LU CD2 HD23 SING N N 21 
# 
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 
2LU SMILES           ACDLabs              10.04 "NC(C)CC(C)C"                                               
2LU InChI            InChI                1.02b "InChI=1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/m1/s1" 
2LU InChIKey         InChI                1.02b UNBMPKNTYKDYCG-ZCFIWIBFBS                                   
2LU SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@@H](C)N"                                          
2LU SMILES           CACTVS               3.341 "CC(C)C[CH](C)N"                                            
2LU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C)N"                                          
2LU SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(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 
2LU "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-4-methylpentan-2-amine" 
2LU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-4-methylpentan-2-amine" 
# 
