data_BUG
# 
_chem_comp.id                                    BUG 
_chem_comp.name                                  "TERT-LEUCYL AMINE" 
_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                     1999-10-15 
_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                     BUG 
_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        1D6E 
_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 
BUG N    N    N 0 1 N N N 42.047 49.386 0.297  1.836  -0.652 0.097  N    BUG 1  
BUG CA   CA   C 0 1 N N S 42.039 49.773 -1.116 0.377  -0.701 -0.067 CA   BUG 2  
BUG CB   CB   C 0 1 N N N 43.289 50.656 -1.479 -0.290 0.085  1.061  CB   BUG 3  
BUG CG1  CG1  C 0 1 N N N 43.249 51.040 -2.937 0.090  -0.531 2.408  CG1  BUG 4  
BUG CG2  CG2  C 0 1 N N N 43.261 51.910 -0.668 -1.810 0.034  0.889  CG2  BUG 5  
BUG CG3  CG3  C 0 1 N N N 44.606 49.950 -1.156 0.179  1.541  1.015  CG3  BUG 6  
BUG C    C    C 0 1 N N N 41.796 48.619 -2.119 0.001  -0.093 -1.394 C    BUG 7  
BUG O    O    O 0 1 N N N 41.744 47.434 -1.716 0.686  0.784  -1.875 O    BUG 8  
BUG N2   N2   N 0 1 N N N 41.183 49.011 -3.236 -1.095 -0.525 -2.047 N2   BUG 9  
BUG H    1H1  H 0 1 N N N 41.236 48.813 0.532  2.032  -0.971 1.034  H    BUG 10 
BUG H2   2H1  H 0 1 N Y N 42.118 50.200 0.906  2.099  0.320  0.061  H2   BUG 11 
BUG HA1  1HA  H 0 1 N N N 41.129 50.406 -1.237 0.042  -1.738 -0.035 HA1  BUG 12 
BUG HG11 1HG1 H 0 0 N N N 44.135 51.666 -3.194 -0.384 0.029  3.212  HG11 BUG 13 
BUG HG12 2HG1 H 0 0 N N N 43.161 50.148 -3.600 -0.244 -1.568 2.440  HG12 BUG 14 
BUG HG13 3HG1 H 0 0 N N N 42.291 51.541 -3.209 1.173  -0.495 2.531  HG13 BUG 15 
BUG HG21 1HG2 H 0 0 N N N 44.147 52.535 -0.925 -2.144 -1.001 0.921  HG21 BUG 16 
BUG HG22 2HG2 H 0 0 N N N 42.302 52.467 -0.784 -2.285 0.595  1.693  HG22 BUG 17 
BUG HG23 3HG2 H 0 0 N N N 43.192 51.704 0.425  -2.081 0.474  -0.070 HG23 BUG 18 
BUG HG31 1HG3 H 0 0 N N N 45.492 50.576 -1.413 1.262  1.577  1.138  HG31 BUG 19 
BUG HG32 2HG3 H 0 0 N N N 44.638 49.623 -0.090 -0.092 1.980  0.056  HG32 BUG 20 
BUG HG33 3HG3 H 0 0 N N N 44.660 48.951 -1.648 -0.296 2.101  1.820  HG33 BUG 21 
BUG HN21 1HN2 H 0 0 N N N 41.225 49.975 -3.564 -1.337 -0.134 -2.901 HN21 BUG 22 
BUG HN22 2HN2 H 0 0 N N N 41.022 48.250 -3.896 -1.643 -1.227 -1.662 HN22 BUG 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 
BUG N   CA   SING N N 1  
BUG N   H    SING N N 2  
BUG N   H2   SING N N 3  
BUG CA  CB   SING N N 4  
BUG CA  C    SING N N 5  
BUG CA  HA1  SING N N 6  
BUG CB  CG1  SING N N 7  
BUG CB  CG2  SING N N 8  
BUG CB  CG3  SING N N 9  
BUG CG1 HG11 SING N N 10 
BUG CG1 HG12 SING N N 11 
BUG CG1 HG13 SING N N 12 
BUG CG2 HG21 SING N N 13 
BUG CG2 HG22 SING N N 14 
BUG CG2 HG23 SING N N 15 
BUG CG3 HG31 SING N N 16 
BUG CG3 HG32 SING N N 17 
BUG CG3 HG33 SING N N 18 
BUG C   O    DOUB N N 19 
BUG C   N2   SING N N 20 
BUG N2  HN21 SING N N 21 
BUG 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 
BUG SMILES           ACDLabs              10.04 "O=C(N)C(N)C(C)(C)C"                                                          
BUG InChI            InChI                1.02b "InChI=1/C6H14N2O/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H2,8,9)/t4-/m1/s1/f/h8H2" 
BUG InChIKey         InChI                1.02b QCVCCWSPZIUXEA-FKFKRAHEDG                                                     
BUG SMILES_CANONICAL CACTVS               3.341 "CC(C)(C)[C@H](N)C(N)=O"                                                      
BUG SMILES           CACTVS               3.341 "CC(C)(C)[CH](N)C(N)=O"                                                       
BUG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@@H](C(=O)N)N"                                                     
BUG SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(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 
BUG "SYSTEMATIC NAME" ACDLabs              10.04 3-methyl-L-valinamide                  
BUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3,3-dimethyl-butanamide" 
# 
