data_OAI
# 
_chem_comp.id                                    OAI 
_chem_comp.name                                  "6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-17 
_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                        248.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OAI 
_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        1C83 
_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 
OAI C1  C1  C 0 1 Y N N 45.273 11.816 2.090  1.229  -0.201 -2.059 C1  OAI 1  
OAI C2  C2  C 0 1 Y N N 45.406 12.893 2.908  1.153  -0.350 -0.678 C2  OAI 2  
OAI C3  C3  C 0 1 Y N N 44.728 14.090 2.617  -0.066 -0.253 -0.037 C3  OAI 3  
OAI C4  C4  C 0 1 Y N N 43.930 14.162 1.451  -1.240 -0.008 -0.777 C4  OAI 4  
OAI C5  C5  C 0 1 Y N N 43.776 13.025 0.627  -1.172 0.148  -2.159 C5  OAI 5  
OAI C6  C6  C 0 1 Y N N 44.432 11.872 0.952  0.057  0.049  -2.802 C6  OAI 6  
OAI C9  C9  C 0 1 Y N N 44.506 10.604 0.300  0.481  0.152  -4.202 C9  OAI 7  
OAI C10 C10 C 0 1 Y N N 45.420 9.859  1.055  1.809  -0.031 -4.224 C10 OAI 8  
OAI N11 N11 N 0 1 Y N N 45.861 10.573 2.103  2.273  -0.244 -2.953 N11 OAI 9  
OAI N12 N12 N 0 1 N N N 44.825 15.182 3.428  -0.137 -0.403 1.344  N12 OAI 10 
OAI C13 C13 C 0 1 N N N 45.473 15.388 4.638  0.793  0.169  2.133  C13 OAI 11 
OAI C14 C14 C 0 1 N N N 45.166 16.769 5.248  0.789  -0.091 3.603  C14 OAI 12 
OAI O15 O15 O 0 1 N N N 45.886 17.431 5.904  -0.051 -0.818 4.087  O15 OAI 13 
OAI O16 O16 O 0 1 N N N 43.863 17.105 5.133  1.718  0.481  4.390  O16 OAI 14 
OAI O17 O17 O 0 1 N N N 46.040 14.498 5.277  1.634  0.897  1.648  O17 OAI 15 
OAI C18 C18 C 0 1 N N N 43.301 15.419 1.066  -2.537 0.094  -0.087 C18 OAI 16 
OAI O19 O19 O 0 1 N N N 43.098 16.293 1.856  -2.584 0.064  1.126  O19 OAI 17 
OAI O20 O20 O 0 1 N N N 42.963 15.437 -0.220 -3.673 0.221  -0.802 O20 OAI 18 
OAI H2  H2  H 0 1 N N N 46.054 12.797 3.795  2.049  -0.543 -0.106 H2  OAI 19 
OAI H5  H5  H 0 1 N N N 43.140 13.037 -0.274 -2.069 0.340  -2.729 H5  OAI 20 
OAI H9  H9  H 0 1 N N N 43.967 10.268 -0.602 -0.155 0.341  -5.054 H9  OAI 21 
OAI H10 H10 H 0 1 N N N 45.754 8.828  0.848  2.423  -0.014 -5.113 H10 OAI 22 
OAI H11 H11 H 0 1 N N N 46.529 10.229 2.792  3.201  -0.401 -2.718 H11 OAI 23 
OAI H12 H12 H 0 1 N N N 44.321 15.991 3.063  -0.855 -0.921 1.740  H12 OAI 24 
OAI H16 H16 H 0 1 N N N 43.673 17.956 5.509  1.715  0.312  5.342  H16 OAI 25 
OAI H20 H20 H 0 1 N N N 42.553 16.256 -0.471 -4.524 0.289  -0.349 H20 OAI 26 
# 
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 
OAI C1  C2  SING Y N 1  
OAI C1  C6  DOUB Y N 2  
OAI C1  N11 SING Y N 3  
OAI C2  C3  DOUB Y N 4  
OAI C2  H2  SING N N 5  
OAI C3  C4  SING Y N 6  
OAI C3  N12 SING N N 7  
OAI C4  C5  DOUB Y N 8  
OAI C4  C18 SING N N 9  
OAI C5  C6  SING Y N 10 
OAI C5  H5  SING N N 11 
OAI C6  C9  SING Y N 12 
OAI C9  C10 DOUB Y N 13 
OAI C9  H9  SING N N 14 
OAI C10 N11 SING Y N 15 
OAI C10 H10 SING N N 16 
OAI N11 H11 SING N N 17 
OAI N12 C13 SING N N 18 
OAI N12 H12 SING N N 19 
OAI C13 C14 SING N N 20 
OAI C13 O17 DOUB N N 21 
OAI C14 O15 DOUB N N 22 
OAI C14 O16 SING N N 23 
OAI O16 H16 SING N N 24 
OAI C18 O19 DOUB N N 25 
OAI C18 O20 SING N N 26 
OAI O20 H20 SING N N 27 
# 
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 
OAI SMILES           ACDLabs              10.04 O=C(O)C(=O)Nc1c(cc2c(c1)ncc2)C(=O)O                                                                                   
OAI InChI            InChI                1.02b InChI=1/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H 
OAI InChIKey         InChI                1.02b AHWMERGBWWROMM-PKGMMKRDCM                                                                                             
OAI SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O                                                                                    
OAI SMILES           CACTVS               3.341 OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O                                                                                    
OAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O                                                                                
OAI SMILES           "OpenEye OEToolkits" 1.5.0 c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)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 
OAI "SYSTEMATIC NAME" ACDLabs              10.04 "6-[(carboxycarbonyl)amino]-1H-indole-5-carboxylic acid" 
OAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(carboxycarbonylamino)-1H-indole-5-carboxylic acid"   
# 
