data_OXX
# 
_chem_comp.id                                    OXX 
_chem_comp.name                                  "OXALYL-ASPARTYL ANHYDRIDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H6 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2004-05-20 
_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                        204.114 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     OXX 
_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        1T4C 
_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 
OXX N   N   N 0  1 N N N 67.207 15.463 11.143 1.424  -2.505 2.223  N   OXX 1  
OXX CA  CA  C 0  1 N N S 66.151 14.464 11.245 0.808  -1.613 1.237  CA  OXX 2  
OXX CB  CB  C 0  1 N N N 65.323 14.462 9.990  0.605  -2.372 -0.075 CB  OXX 3  
OXX CG  CG  C 0  1 N N N 64.345 15.602 9.960  -0.031 -1.501 -1.133 CG  OXX 4  
OXX OD2 OD2 O 0  1 N N N 64.327 16.486 10.823 -1.132 -1.730 -1.619 OD2 OXX 5  
OXX OD1 OD1 O 0  1 N N N 63.451 15.646 8.811  0.807  -0.466 -1.438 OD1 OXX 6  
OXX C2  C2  C 0  1 N N N 62.186 16.221 9.213  0.383  0.407  -2.378 C2  OXX 7  
OXX O3  O3  O 0  1 N N N 61.448 15.608 9.936  -0.634 0.470  -3.043 O3  OXX 8  
OXX C1  C1  C 0  1 N N N 61.737 17.511 8.792  1.422  1.462  -2.582 C1  OXX 9  
OXX O1  O1  O -1 1 N N N 62.440 18.443 9.103  1.164  2.356  -3.441 O1  OXX 10 
OXX O2  O2  O 0  1 N N N 60.664 17.668 8.183  2.457  1.345  -1.863 O2  OXX 11 
OXX C   C   C 0  1 N N N 66.696 13.078 11.349 -0.530 -1.181 1.812  C   OXX 12 
OXX O   O   O 0  1 N N N 66.652 12.536 12.455 -1.251 -1.867 2.525  O   OXX 13 
OXX OXT O4  O 0  1 N Y N ?      ?      ?      -0.846 0.094  1.463  OXT OXX 14 
OXX H   1HN H 0  1 N N N 67.768 15.464 11.994 1.758  -2.102 3.069  H   OXX 15 
OXX H2  2HN H 0  1 N Y N 66.837 16.389 10.926 1.666  -3.424 1.930  H2  OXX 16 
OXX HA  HA  H 0  1 N N N 65.563 14.730 12.154 1.456  -0.738 1.119  HA  OXX 17 
OXX HB2 1HB H 0  1 N N N 65.967 14.457 9.080  1.554  -2.754 -0.472 HB2 OXX 18 
OXX HB3 2HB H 0  1 N N N 64.808 13.483 9.846  -0.048 -3.245 0.057  HB3 OXX 19 
OXX HO4 HO4 H 0  1 N N N 0.346  -0.882 0.066  -1.694 0.431  1.821  HO4 OXX 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 
OXX N   CA  SING N N 1  
OXX N   H   SING N N 2  
OXX N   H2  SING N N 3  
OXX CA  CB  SING N N 4  
OXX CA  C   SING N N 5  
OXX CA  HA  SING N N 6  
OXX CB  CG  SING N N 7  
OXX CB  HB2 SING N N 8  
OXX CB  HB3 SING N N 9  
OXX CG  OD2 DOUB N N 10 
OXX CG  OD1 SING N N 11 
OXX OD1 C2  SING N N 12 
OXX C2  O3  DOUB N N 13 
OXX C2  C1  SING N N 14 
OXX C1  O1  SING N N 15 
OXX C1  O2  DOUB N N 16 
OXX C   O   DOUB N N 17 
OXX C   OXT SING N N 18 
OXX OXT HO4 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 
OXX SMILES           ACDLabs              10.04 "O=C(OC(=O)CC(N)C(=O)O)C([O-])=O"                                                                              
OXX InChI            InChI                1.02b "InChI=1/C6H7NO7/c7-2(4(9)10)1-3(8)14-6(13)5(11)12/h2H,1,7H2,(H,9,10)(H,11,12)/p-1/t2-/m0/s1/fC6H6NO7/h9H/q-1" 
OXX InChIKey         InChI                1.02b KIMLIGRTULKOOV-MNWGWMDWDN                                                                                      
OXX SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(=O)OC(=O)C([O-])=O)C(O)=O"                                                                         
OXX SMILES           CACTVS               3.341 "N[CH](CC(=O)OC(=O)C([O-])=O)C(O)=O"                                                                           
OXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)C(=O)OC(=O)C(=O)[O-]"                                                                       
OXX SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(=O)OC(=O)C(=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 
OXX "SYSTEMATIC NAME" ACDLabs              10.04 "{[(3S)-3-amino-3-carboxypropanoyl]oxy}(oxo)acetate (non-preferred name)" 
OXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(3S)-3-amino-4-hydroxy-4-oxo-butanoyl]oxy-2-oxo-ethanoate"            
# 
