data_IQA
# 
_chem_comp.id                                    IQA 
_chem_comp.name                                  "(5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-14 
_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                        292.289 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IQA 
_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        1OM1 
_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 
IQA O21  O21  O 0 1 N N N 23.857 7.315  14.090 2.509  0.426  4.344  O21  IQA 1  
IQA C20  C20  C 0 1 N N N 24.543 6.411  14.947 1.678  0.445  3.290  C20  IQA 2  
IQA O22  O22  O 0 1 N N N 25.399 5.583  14.400 1.325  1.500  2.817  O22  IQA 3  
IQA C18  C18  C 0 1 N N N 24.274 6.413  16.458 1.186  -0.848 2.695  C18  IQA 4  
IQA C5   C5   C 0 1 Y N N 23.249 7.308  17.326 0.275  -0.552 1.532  C5   IQA 5  
IQA C8   C8   C 0 1 Y N N 22.980 6.952  18.577 0.647  -0.410 0.234  C8   IQA 6  
IQA N11  N11  N 0 1 Y N N 23.525 5.842  19.216 1.913  -0.497 -0.334 N11  IQA 7  
IQA C10  C10  C 0 1 Y N N 23.186 5.533  20.555 2.098  -0.325 -1.658 C10  IQA 8  
IQA O19  O19  O 0 1 N N N 23.703 4.520  21.093 3.211  -0.404 -2.143 O19  IQA 9  
IQA C12  C12  C 0 1 Y N N 22.227 6.394  21.324 0.928  -0.041 -2.508 C12  IQA 10 
IQA C17  C17  C 0 1 Y N N 21.885 6.076  22.685 1.061  0.144  -3.882 C17  IQA 11 
IQA C16  C16  C 0 1 Y N N 20.970 6.895  23.423 -0.057 0.409  -4.645 C16  IQA 12 
IQA C15  C15  C 0 1 Y N N 20.385 8.036  22.827 -1.306 0.490  -4.052 C15  IQA 13 
IQA C14  C14  C 0 1 Y N N 20.711 8.377  21.461 -1.451 0.307  -2.691 C14  IQA 14 
IQA C13  C13  C 0 1 Y N N 21.644 7.568  20.664 -0.337 0.040  -1.909 C13  IQA 15 
IQA N9   N9   N 0 1 Y N N 22.049 7.837  19.238 -0.461 -0.147 -0.532 N9   IQA 16 
IQA C7   C7   C 0 1 Y N N 21.714 8.840  18.288 -1.588 -0.114 0.271  C7   IQA 17 
IQA C6   C6   C 0 1 Y N N 22.440 8.552  17.080 -1.173 -0.371 1.590  C6   IQA 18 
IQA C4   C4   C 0 1 Y N N 22.305 9.413  15.912 -2.113 -0.393 2.624  C4   IQA 19 
IQA C1   C1   C 0 1 Y N N 21.423 10.559 16.008 -3.433 -0.173 2.344  C1   IQA 20 
IQA C2   C2   C 0 1 Y N N 20.708 10.834 17.207 -3.847 0.075  1.043  C2   IQA 21 
IQA C3   C3   C 0 1 Y N N 20.838 9.988  18.358 -2.935 0.106  0.009  C3   IQA 22 
IQA H21  H21  H 0 1 N N N 23.236 7.915  14.486 2.825  1.257  4.726  H21  IQA 23 
IQA H181 1H18 H 0 0 N N N 24.021 5.356  16.709 2.037  -1.436 2.350  H181 IQA 24 
IQA H182 2H18 H 0 0 N N N 25.271 6.573  16.930 0.639  -1.411 3.452  H182 IQA 25 
IQA H11  H11  H 0 1 N N N 24.176 5.251  18.699 2.678  -0.684 0.232  H11  IQA 26 
IQA H17  H17  H 0 1 N N N 22.330 5.191  23.169 2.034  0.083  -4.348 H17  IQA 27 
IQA H16  H16  H 0 1 N N N 20.712 6.643  24.465 0.041  0.554  -5.711 H16  IQA 28 
IQA H15  H15  H 0 1 N N N 19.685 8.650  23.418 -2.175 0.699  -4.659 H15  IQA 29 
IQA H14  H14  H 0 1 N N N 20.239 9.270  21.018 -2.429 0.373  -2.236 H14  IQA 30 
IQA H4   H4   H 0 1 N N N 22.855 9.202  14.979 -1.799 -0.586 3.639  H4   IQA 31 
IQA H1   H1   H 0 1 N N N 21.292 11.237 15.148 -4.160 -0.193 3.143  H1   IQA 32 
IQA H2   H2   H 0 1 N N N 20.044 11.714 17.244 -4.893 0.247  0.839  H2   IQA 33 
IQA H3   H3   H 0 1 N N N 20.275 10.215 19.278 -3.266 0.302  -0.999 H3   IQA 34 
# 
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 
IQA O21 C20  SING N N 1  
IQA O21 H21  SING N N 2  
IQA C20 O22  DOUB N N 3  
IQA C20 C18  SING N N 4  
IQA C18 C5   SING N N 5  
IQA C18 H181 SING N N 6  
IQA C18 H182 SING N N 7  
IQA C5  C8   DOUB Y N 8  
IQA C5  C6   SING Y N 9  
IQA C8  N11  SING Y N 10 
IQA C8  N9   SING Y N 11 
IQA N11 C10  SING Y N 12 
IQA N11 H11  SING N N 13 
IQA C10 O19  DOUB N N 14 
IQA C10 C12  SING Y N 15 
IQA C12 C17  DOUB Y N 16 
IQA C12 C13  SING Y N 17 
IQA C17 C16  SING Y N 18 
IQA C17 H17  SING N N 19 
IQA C16 C15  DOUB Y N 20 
IQA C16 H16  SING N N 21 
IQA C15 C14  SING Y N 22 
IQA C15 H15  SING N N 23 
IQA C14 C13  DOUB Y N 24 
IQA C14 H14  SING N N 25 
IQA C13 N9   SING Y N 26 
IQA N9  C7   SING Y N 27 
IQA C7  C6   DOUB Y N 28 
IQA C7  C3   SING Y N 29 
IQA C6  C4   SING Y N 30 
IQA C4  C1   DOUB Y N 31 
IQA C4  H4   SING N N 32 
IQA C1  C2   SING Y N 33 
IQA C1  H1   SING N N 34 
IQA C2  C3   DOUB Y N 35 
IQA C2  H2   SING N N 36 
IQA C3  H3   SING N N 37 
# 
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 
IQA SMILES           ACDLabs              10.04 O=C(O)Cc3c2NC(=O)c1c(cccc1)n2c4ccccc34                                                                                          
IQA InChI            InChI                1.02b InChI=1/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)/f/h18,20H 
IQA InChIKey         InChI                1.02b INSBKYCYLCEBOD-CMLSCEPHCT                                                                                                       
IQA SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14                                                                                            
IQA SMILES           CACTVS               3.341 OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14                                                                                            
IQA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3n2-c4ccccc4C(=O)N3)CC(=O)O                                                                                       
IQA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3n2-c4ccccc4C(=O)N3)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 
IQA "SYSTEMATIC NAME" ACDLabs              10.04 "(5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid" 
IQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(5-oxo-6H-indolo[1,2-a]quinazolin-7-yl)ethanoic acid"     
# 
