data_LEN
# 
_chem_comp.id                                    LEN 
_chem_comp.name                                  3-METHYLBUTAN-1-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 N" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        87.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LEN 
_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        1PE5 
_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 
LEN CD2  CD2  C 0 1 N N N 38.335 37.381 -1.057 -0.906 -0.083 2.222  CD2  LEN 1  
LEN CG   CG   C 0 1 N N N 38.484 38.451 -2.113 -0.008 0.364  1.067  CG   LEN 2  
LEN CD1  CD1  C 0 1 N N N 39.910 38.929 -2.067 1.392  -0.219 1.253  CD1  LEN 3  
LEN CB   CB   C 0 1 N N N 38.269 37.878 -3.513 -0.595 -0.129 -0.256 CB   LEN 4  
LEN CA   CA   C 0 1 N N N 38.548 38.975 -4.574 0.302  0.318  -1.411 CA   LEN 5  
LEN N    N    N 0 1 N N N 37.469 40.062 -4.368 -0.261 -0.156 -2.682 N    LEN 6  
LEN HD21 1HD2 H 0 0 N N N 37.278 37.026 -1.091 -0.488 0.268  3.165  HD21 LEN 7  
LEN HD22 2HD2 H 0 0 N N N 39.075 36.554 -1.165 -1.904 0.333  2.089  HD22 LEN 8  
LEN HD23 3HD2 H 0 0 N N N 38.648 37.722 -0.042 -0.965 -1.171 2.235  HD23 LEN 9  
LEN HG   HG   H 0 1 N N N 37.738 39.256 -1.916 0.050  1.453  1.054  HG   LEN 10 
LEN HD11 1HD1 H 0 0 N N N 40.020 39.718 -2.846 1.333  -1.308 1.266  HD11 LEN 11 
LEN HD12 2HD1 H 0 0 N N N 40.223 39.270 -1.052 2.032  0.099  0.431  HD12 LEN 12 
LEN HD13 3HD1 H 0 0 N N N 40.650 38.102 -2.175 1.810  0.132  2.196  HD13 LEN 13 
LEN HB1  1HB  H 0 1 N N N 38.875 36.959 -3.688 -0.654 -1.218 -0.243 HB1  LEN 14 
LEN HB2  2HB  H 0 1 N N N 37.256 37.426 -3.631 -1.594 0.286  -0.389 HB2  LEN 15 
LEN HA1  1HA  H 0 1 N N N 39.589 39.372 -4.537 0.361  1.407  -1.424 HA1  LEN 16 
LEN HA2  2HA  H 0 1 N N N 38.587 38.582 -5.616 1.300  -0.097 -1.278 HA2  LEN 17 
LEN HN1  1HN  H 0 1 N N N 37.652 40.783 -5.065 0.360  0.161  -3.411 HN1  LEN 18 
LEN HN2  2HN  H 0 1 N N N 37.432 40.421 -3.414 -0.201 -1.163 -2.667 HN2  LEN 19 
# 
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 
LEN CD2 CG   SING N N 1  
LEN CD2 HD21 SING N N 2  
LEN CD2 HD22 SING N N 3  
LEN CD2 HD23 SING N N 4  
LEN CG  CD1  SING N N 5  
LEN CG  CB   SING N N 6  
LEN CG  HG   SING N N 7  
LEN CD1 HD11 SING N N 8  
LEN CD1 HD12 SING N N 9  
LEN CD1 HD13 SING N N 10 
LEN CB  CA   SING N N 11 
LEN CB  HB1  SING N N 12 
LEN CB  HB2  SING N N 13 
LEN CA  N    SING N N 14 
LEN CA  HA1  SING N N 15 
LEN CA  HA2  SING N N 16 
LEN N   HN1  SING N N 17 
LEN N   HN2  SING N N 18 
# 
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 
LEN SMILES           ACDLabs              10.04 NCCC(C)C                                      
LEN InChI            InChI                1.02b InChI=1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 
LEN InChIKey         InChI                1.02b BMFVGAAISNGQNM-UHFFFAOYAE                     
LEN SMILES_CANONICAL CACTVS               3.341 CC(C)CCN                                      
LEN SMILES           CACTVS               3.341 CC(C)CCN                                      
LEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCN                                      
LEN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCN                                      
# 
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 
LEN "SYSTEMATIC NAME" ACDLabs              10.04 3-methylbutan-1-amine 
LEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methylbutan-1-amine 
# 
