data_DTG
# 
_chem_comp.id                                    DTG 
_chem_comp.name                                  "DES-AMINO T-BUTYL GLYCINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-28 
_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                        116.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
DTG CA  CA  C 0 1 N N N 70.938 104.249 9.586  1.168  0.660  -2.419 CA  DTG 1  
DTG CB  CB  C 0 1 N N N 70.589 102.934 8.864  -0.284 0.203  -2.158 CB  DTG 2  
DTG CG1 CG1 C 0 1 N N N 71.629 101.856 9.169  -0.699 0.469  -0.702 CG1 DTG 3  
DTG CG2 CG2 C 0 1 N N N 69.199 102.455 9.293  -0.364 -1.313 -2.420 CG2 DTG 4  
DTG CG3 CG3 C 0 1 N N N 70.599 103.176 7.394  -1.267 0.913  -3.104 CG3 DTG 5  
DTG C   C   C 0 1 N N N 70.965 104.006 11.092 1.653  0.444  -3.835 C   DTG 6  
DTG O   O   O 0 1 N N N 71.912 103.390 11.610 1.497  1.252  -4.742 O   DTG 7  
DTG OXT OXT O 0 1 N N N ?      ?       ?      2.292  -0.741 -3.999 OXT DTG 8  
DTG HA1 1HA H 0 1 N N N 70.181 105.011 9.349  1.862  0.119  -1.763 HA1 DTG 9  
DTG HA2 2HA H 0 1 N N N 71.926 104.601 9.253  1.297  1.718  -2.159 HA2 DTG 10 
DTG H11 1H1 H 0 1 N N N 71.630 101.109 8.362  -0.731 1.541  -0.480 H11 DTG 11 
DTG H12 2H1 H 0 1 N N N 71.381 101.366 10.122 0.000  -0.000 0.000  H12 DTG 12 
DTG H13 3H1 H 0 1 N N N 72.625 102.317 9.242  -1.697 0.065  -0.496 H13 DTG 13 
DTG H21 1H2 H 0 1 N N N 68.460 102.749 8.533  -1.378 -1.693 -2.250 H21 DTG 14 
DTG H22 2H2 H 0 1 N N N 68.935 102.913 10.258 -0.090 -1.551 -3.454 H22 DTG 15 
DTG H23 3H2 H 0 1 N N N 69.204 101.360 9.396  0.313  -1.866 -1.759 H23 DTG 16 
DTG H31 1H3 H 0 1 N N N 71.121 102.349 6.890  -1.309 1.990  -2.910 H31 DTG 17 
DTG H32 2H3 H 0 1 N N N 71.119 104.122 7.182  -0.979 0.771  -4.152 H32 DTG 18 
DTG H33 3H3 H 0 1 N N N 69.565 103.236 7.025  -2.283 0.522  -2.983 H33 DTG 19 
DTG HXT HXT H 0 1 N N N 0.017  -0.151  0.938  2.628  -0.916 -4.903 HXT DTG 20 
# 
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 
DTG CA  CB  SING N N 1  
DTG CA  C   SING N N 2  
DTG CA  HA1 SING N N 3  
DTG CA  HA2 SING N N 4  
DTG CB  CG1 SING N N 5  
DTG CB  CG2 SING N N 6  
DTG CB  CG3 SING N N 7  
DTG CG1 H11 SING N N 8  
DTG CG1 H12 SING N N 9  
DTG CG1 H13 SING N N 10 
DTG CG2 H21 SING N N 11 
DTG CG2 H22 SING N N 12 
DTG CG2 H23 SING N N 13 
DTG CG3 H31 SING N N 14 
DTG CG3 H32 SING N N 15 
DTG CG3 H33 SING N N 16 
DTG C   O   DOUB N N 17 
DTG C   OXT SING N N 18 
DTG OXT HXT SING N N 19 
# 
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 
DTG SMILES           ACDLabs              10.04 O=C(O)CC(C)(C)C                                           
DTG InChI            InChI                1.02b InChI=1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H 
DTG InChIKey         InChI                1.02b MLMQPDHYNJCQAO-QDQILVOLCJ                                 
DTG SMILES_CANONICAL CACTVS               3.341 CC(C)(C)CC(O)=O                                           
DTG SMILES           CACTVS               3.341 CC(C)(C)CC(O)=O                                           
DTG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(=O)O                                           
DTG SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(=O)O                                           
# 
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 
DTG "SYSTEMATIC NAME" ACDLabs              10.04 "3,3-dimethylbutanoic acid" 
DTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,3-dimethylbutanoic acid" 
# 
