data_DO2
# 
_chem_comp.id                                    DO2 
_chem_comp.name                                  "2-AMINO-6-OXO-HEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-07 
_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                        145.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DO2 
_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        1DJP 
_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 
DO2 N   N   N 0 1 N N N 37.396 93.030 85.476 1.710  0.468  1.110  N   DO2 1  
DO2 CA  CA  C 0 1 N N S 36.848 91.901 86.203 0.251  0.542  1.263  CA  DO2 2  
DO2 C   C   C 0 1 N N N 35.351 91.900 86.076 -0.148 -0.078 2.577  C   DO2 3  
DO2 OE1 OE1 O 0 1 N N N 36.586 91.723 90.522 0.289  -0.378 -4.507 OE1 DO2 4  
DO2 CB  CB  C 0 1 N N N 37.290 91.971 87.679 -0.421 -0.213 0.116  CB  DO2 5  
DO2 CG  CG  C 0 1 N N N 37.753 90.617 88.132 -0.015 0.417  -1.217 CG  DO2 6  
DO2 CD  CD  C 0 1 N N N 38.300 90.713 89.525 -0.688 -0.338 -2.364 CD  DO2 7  
DO2 CE  CE  C 0 1 N N N 37.788 91.844 90.371 -0.288 0.282  -3.678 CE  DO2 8  
DO2 O   O   O 0 1 N N N 34.748 93.050 86.357 0.512  -0.973 3.047  O   DO2 9  
DO2 OXT OXT O 0 1 N N N 34.714 90.914 85.738 -1.238 0.362  3.223  OXT DO2 10 
DO2 H   H   H 0 1 N N N 38.412 93.030 85.562 1.921  0.797  0.180  H   DO2 11 
DO2 HN2 HN2 H 0 1 N N N 36.983 93.915 85.771 1.954  -0.510 1.133  HN2 DO2 12 
DO2 HA  HA  H 0 1 N N N 37.232 90.947 85.772 -0.062 1.586  1.244  HA  DO2 13 
DO2 HB1 1HB H 0 1 N N N 38.061 92.757 87.849 -0.107 -1.256 0.135  HB1 DO2 14 
DO2 HB2 2HB H 0 1 N N N 36.490 92.384 88.337 -1.504 -0.157 0.229  HB2 DO2 15 
DO2 HG1 1HG H 0 1 N N N 36.950 89.847 88.047 -0.330 1.460  -1.236 HG1 DO2 16 
DO2 HG2 2HG H 0 1 N N N 38.484 90.163 87.423 1.066  0.361  -1.331 HG2 DO2 17 
DO2 HD1 1HD H 0 1 N N N 38.142 89.745 90.057 -0.374 -1.382 -2.346 HD1 DO2 18 
DO2 HD2 2HD H 0 1 N N N 39.413 90.746 89.488 -1.771 -0.283 -2.251 HD2 DO2 19 
DO2 HE1 1HE H 0 1 N N N 38.266 92.712 90.853 -0.519 1.318  -3.878 HE1 DO2 20 
DO2 HXT HXT H 0 1 N N N 33.767 90.913 85.657 -1.494 -0.035 4.066  HXT DO2 21 
# 
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 
DO2 N   CA  SING N N 1  
DO2 N   H   SING N N 2  
DO2 N   HN2 SING N N 3  
DO2 CA  C   SING N N 4  
DO2 CA  CB  SING N N 5  
DO2 CA  HA  SING N N 6  
DO2 C   O   DOUB N N 7  
DO2 C   OXT SING N N 8  
DO2 OE1 CE  DOUB N N 9  
DO2 CB  CG  SING N N 10 
DO2 CB  HB1 SING N N 11 
DO2 CB  HB2 SING N N 12 
DO2 CG  CD  SING N N 13 
DO2 CG  HG1 SING N N 14 
DO2 CG  HG2 SING N N 15 
DO2 CD  CE  SING N N 16 
DO2 CD  HD1 SING N N 17 
DO2 CD  HD2 SING N N 18 
DO2 CE  HE1 SING N N 19 
DO2 OXT HXT SING N N 20 
# 
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 
DO2 SMILES           ACDLabs              10.04 O=CCCCC(N)C(=O)O                                                              
DO2 InChI            InChI                1.02b InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1/f/h9H 
DO2 InChIKey         InChI                1.02b GFXYTQPNNXGICT-RJFJIGAVDL                                                     
DO2 SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCC=O)C(O)=O                                                         
DO2 SMILES           CACTVS               3.341 N[CH](CCCC=O)C(O)=O                                                           
DO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC=O)C[C@@H](C(=O)O)N                                                       
DO2 SMILES           "OpenEye OEToolkits" 1.5.0 C(CC=O)CC(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 
DO2 "SYSTEMATIC NAME" ACDLabs              10.04 6-oxo-L-norleucine                 
DO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-oxo-hexanoic acid" 
# 
