data_OBA
# 
_chem_comp.id                                    OBA 
_chem_comp.name                                  "2-(OXALYL-AMINO)-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-18 
_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                        209.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OBA 
_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        1C85 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
OBA C1  C1  C 0 1 Y N N 12.410 45.177 19.025 -2.531 0.194  -1.881 C1  OBA 1  
OBA C2  C2  C 0 1 Y N N 11.480 45.855 19.813 -1.897 0.346  -0.664 C2  OBA 2  
OBA C3  C3  C 0 1 Y N N 10.121 45.872 19.463 -0.514 0.250  -0.583 C3  OBA 3  
OBA C4  C4  C 0 1 Y N N 9.749  45.296 18.263 0.233  0.003  -1.745 C4  OBA 4  
OBA C5  C5  C 0 1 Y N N 10.695 44.634 17.466 -0.422 -0.154 -2.968 C5  OBA 5  
OBA C6  C6  C 0 1 Y N N 12.010 44.550 17.866 -1.795 -0.055 -3.029 C6  OBA 6  
OBA C10 C10 C 0 1 N N N 8.361  45.400 17.793 1.702  -0.101 -1.673 C10 OBA 7  
OBA O11 O11 O 0 1 N N N 8.327  45.257 16.481 2.260  -0.078 -0.594 O11 OBA 8  
OBA O12 O12 O 0 1 N N N 7.403  45.489 18.475 2.425  -0.221 -2.803 O12 OBA 9  
OBA N13 N13 N 0 1 N N N 9.184  46.472 20.231 0.126  0.403  0.641  N13 OBA 10 
OBA C14 C14 C 0 1 N N N 9.278  47.029 21.453 -0.452 -0.059 1.767  C14 OBA 11 
OBA O15 O15 O 0 1 N N N 10.365 47.051 22.110 -1.557 -0.559 1.719  O15 OBA 12 
OBA C16 C16 C 0 1 N N N 7.828  47.261 22.049 0.265  0.043  3.072  C16 OBA 13 
OBA O17 O17 O 0 1 N N N 7.386  48.136 22.690 1.369  0.542  3.119  O17 OBA 14 
OBA O18 O18 O 0 1 N N N 6.985  46.148 21.932 -0.312 -0.418 4.196  O18 OBA 15 
OBA H1  H1  H 0 1 N N N 13.471 45.136 19.321 -3.607 0.270  -1.939 H1  OBA 16 
OBA H2  H2  H 0 1 N N N 11.821 46.381 20.719 -2.478 0.540  0.225  H2  OBA 17 
OBA H5  H5  H 0 1 N N N 10.400 44.171 16.508 0.145  -0.349 -3.865 H5  OBA 18 
OBA H6  H6  H 0 1 N N N 12.738 43.983 17.261 -2.301 -0.172 -3.976 H6  OBA 19 
OBA H12 H12 H 0 1 N N N 6.505  45.556 18.171 3.389  -0.290 -2.756 H12 OBA 20 
OBA H13 H13 H 0 1 N N N 8.251  46.510 19.820 0.989  0.843  0.685  H13 OBA 21 
OBA H18 H18 H 0 1 N N N 6.115  46.287 22.289 0.152  -0.352 5.041  H18 OBA 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 
OBA C1  C2  DOUB Y N 1  
OBA C1  C6  SING Y N 2  
OBA C1  H1  SING N N 3  
OBA C2  C3  SING Y N 4  
OBA C2  H2  SING N N 5  
OBA C3  C4  DOUB Y N 6  
OBA C3  N13 SING N N 7  
OBA C4  C5  SING Y N 8  
OBA C4  C10 SING N N 9  
OBA C5  C6  DOUB Y N 10 
OBA C5  H5  SING N N 11 
OBA C6  H6  SING N N 12 
OBA C10 O11 DOUB N N 13 
OBA C10 O12 SING N N 14 
OBA O12 H12 SING N N 15 
OBA N13 C14 SING N N 16 
OBA N13 H13 SING N N 17 
OBA C14 O15 DOUB N N 18 
OBA C14 C16 SING N N 19 
OBA C16 O17 DOUB N N 20 
OBA C16 O18 SING N N 21 
OBA O18 H18 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 
OBA SMILES           ACDLabs              10.04 O=C(Nc1ccccc1C(=O)O)C(=O)O                                                                            
OBA InChI            InChI                1.02b InChI=1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H 
OBA InChIKey         InChI                1.02b QBYNNSFEMMNINN-TUSFSZEUCP                                                                             
OBA SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)Nc1ccccc1C(O)=O                                                                            
OBA SMILES           CACTVS               3.341 OC(=O)C(=O)Nc1ccccc1C(O)=O                                                                            
OBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)NC(=O)C(=O)O                                                                        
OBA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)O)NC(=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 
OBA "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(carboxycarbonyl)amino]benzoic acid" 
OBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxycarbonylamino)benzoic acid"   
# 
