data_TBG
# 
_chem_comp.id                                    TBG 
_chem_comp.name                                  "T-BUTYL GLYCINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_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                         HV5 
_chem_comp.formula_weight                        131.173 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     TBG 
_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        2WPO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TBG N    N   N 0 1 N N N 104.520 11.795 69.954 1.848  -0.625 0.134  N    TBG 1  
TBG CA   CA  C 0 1 N N S 104.342 13.242 69.852 0.392  -0.696 -0.046 CA   TBG 2  
TBG CB   CB  C 0 1 N N N 105.698 13.968 69.662 -0.299 0.079  1.076  CB   TBG 3  
TBG CG1  CG1 C 0 1 N N N 106.431 13.390 68.467 0.076  -0.533 2.426  CG1  TBG 4  
TBG CG2  CG2 C 0 1 N N N 105.474 15.467 69.481 -1.816 0.005  0.887  CG2  TBG 5  
TBG CG3  CG3 C 0 1 N N N 106.547 13.772 70.878 0.148  1.541  1.036  CG3  TBG 6  
TBG C    C   C 0 1 N N N 103.350 13.572 68.728 0.021  -0.093 -1.376 C    TBG 7  
TBG O    O   O 0 1 N N N 103.469 13.076 67.600 0.695  0.791  -1.847 O    TBG 8  
TBG OXT  OXT O 0 1 N Y N 102.357 14.390 69.064 -1.057 -0.540 -2.038 OXT  TBG 9  
TBG H    1HN H 0 1 N N N 105.010 11.353 69.243 2.039  -0.942 1.073  H    TBG 10 
TBG H2   2HN H 0 1 N Y N 105.180 11.551 70.691 2.097  0.351  0.101  H2   TBG 11 
TBG HA   HA  H 0 1 N N N 103.913 13.616 70.810 0.073  -1.738 -0.018 HA   TBG 12 
TBG HG11 1H1 H 0 0 N N N 107.406 13.912 68.330 -0.416 0.019  3.226  HG11 TBG 13 
TBG HG12 2H1 H 0 0 N N N 106.555 12.284 68.547 -0.242 -1.574 2.455  HG12 TBG 14 
TBG HG13 3H1 H 0 0 N N N 105.809 13.416 67.541 1.157  -0.480 2.561  HG13 TBG 15 
TBG HG21 1H2 H 0 0 N N N 106.449 15.989 69.344 -2.135 -1.036 0.915  HG21 TBG 16 
TBG HG22 2H2 H 0 0 N N N 104.765 15.684 68.648 -2.309 0.558  1.687  HG22 TBG 17 
TBG HG23 3H2 H 0 0 N N N 104.882 15.903 70.319 -2.084 0.441  -0.074 HG23 TBG 18 
TBG HG31 1H3 H 0 0 N N N 107.522 14.294 70.741 1.228  1.594  1.170  HG31 TBG 19 
TBG HG32 2H3 H 0 0 N N N 106.026 14.091 71.810 -0.119 1.977  0.074  HG32 TBG 20 
TBG HG33 3H3 H 0 0 N N N 106.678 12.693 71.129 -0.344 2.094  1.835  HG33 TBG 21 
TBG HXT  HXT H 0 1 N Y N 101.743 14.594 68.368 -1.295 -0.153 -2.892 HXT  TBG 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 
TBG N   CA   SING N N 1  
TBG N   H    SING N N 2  
TBG N   H2   SING N N 3  
TBG CA  CB   SING N N 4  
TBG CA  C    SING N N 5  
TBG CA  HA   SING N N 6  
TBG CB  CG1  SING N N 7  
TBG CB  CG2  SING N N 8  
TBG CB  CG3  SING N N 9  
TBG CG1 HG11 SING N N 10 
TBG CG1 HG12 SING N N 11 
TBG CG1 HG13 SING N N 12 
TBG CG2 HG21 SING N N 13 
TBG CG2 HG22 SING N N 14 
TBG CG2 HG23 SING N N 15 
TBG CG3 HG31 SING N N 16 
TBG CG3 HG32 SING N N 17 
TBG CG3 HG33 SING N N 18 
TBG C   O    DOUB N N 19 
TBG C   OXT  SING N N 20 
TBG OXT HXT  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 
TBG SMILES           ACDLabs              10.04 "O=C(O)C(N)C(C)(C)C"                                                        
TBG InChI            InChI                1.02b "InChI=1/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1/f/h8H" 
TBG InChIKey         InChI                1.02b NPDBDJFLKKQMCM-SGLXVXOJDZ                                                   
TBG SMILES_CANONICAL CACTVS               3.341 "CC(C)(C)[C@H](N)C(O)=O"                                                    
TBG SMILES           CACTVS               3.341 "CC(C)(C)[CH](N)C(O)=O"                                                     
TBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@@H](C(=O)O)N"                                                   
TBG SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(C(=O)O)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 
TBG "SYSTEMATIC NAME" ACDLabs              10.04 3-methyl-L-valine                         
TBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3,3-dimethyl-butanoic acid" 
# 
