data_QUI
# 
_chem_comp.id                                    QUI 
_chem_comp.name                                  2-CARBOXYQUINOXALINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         QX 
_chem_comp.formula_weight                        174.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUI 
_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        2DA8 
_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 
QUI N1  N1  N 0 1 Y N N -4.822 -0.041 1.987  0.857  0.004  0.433  N1  QUI 1  
QUI C2  C2  C 0 1 Y N N -5.300 1.169  1.646  -0.129 -0.000 1.313  C2  QUI 2  
QUI C3  C3  C 0 1 Y N N -5.208 2.245  2.540  -1.471 -0.000 0.900  C3  QUI 3  
QUI N4  N4  N 0 1 Y N N -4.645 2.093  3.752  -1.792 -0.000 -0.372 N4  QUI 4  
QUI C5  C5  C 0 1 Y N N -3.594 0.714  5.338  -1.114 0.000  -2.670 C5  QUI 5  
QUI C6  C6  C 0 1 Y N N -3.102 -0.535 5.704  -0.092 0.000  -3.570 C6  QUI 6  
QUI C7  C7  C 0 1 Y N N -3.182 -1.630 4.826  1.239  -0.000 -3.164 C7  QUI 7  
QUI C8  C8  C 0 1 Y N N -3.768 -1.448 3.563  1.584  -0.001 -1.848 C8  QUI 8  
QUI C9  C9  C 0 1 Y N N -4.262 -0.196 3.194  0.574  -0.001 -0.868 C9  QUI 9  
QUI C10 C10 C 0 1 Y N N -4.172 0.875  4.082  -0.826 -0.000 -1.296 C10 QUI 10 
QUI C   C   C 0 1 N N N -5.919 1.292  0.310  0.185  -0.000 2.760  C   QUI 11 
QUI O1  O1  O 0 1 N N N -6.648 2.257  0.030  -0.712 0.000  3.577  O1  QUI 12 
QUI O2  O2  O 0 1 N Y N -5.632 0.298  -0.533 1.468  -0.000 3.170  O2  QUI 13 
QUI H3  H3  H 0 1 N N N -5.588 3.207  2.263  -2.254 -0.000 1.643  H3  QUI 14 
QUI H5  H5  H 0 1 N N N -3.525 1.539  6.016  -2.139 0.000  -3.011 H5  QUI 15 
QUI H6  H6  H 0 1 N N N -2.658 -0.657 6.665  -0.321 0.001  -4.625 H6  QUI 16 
QUI H7  H7  H 0 1 N N N -2.795 -2.585 5.111  2.017  -0.000 -3.912 H7  QUI 17 
QUI H8  H8  H 0 1 N N N -3.629 -2.198 2.811  2.624  -0.001 -1.558 H8  QUI 18 
QUI HO2 HO2 H 0 1 N N N -6.030 0.377  -1.392 1.674  -0.000 4.114  HO2 QUI 19 
# 
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 
QUI N1 C2  DOUB Y N 1  
QUI N1 C9  SING Y N 2  
QUI C2 C3  SING Y N 3  
QUI C2 C   SING N N 4  
QUI C3 N4  DOUB Y N 5  
QUI C3 H3  SING N N 6  
QUI N4 C10 SING Y N 7  
QUI C5 C6  DOUB Y N 8  
QUI C5 C10 SING Y N 9  
QUI C5 H5  SING N N 10 
QUI C6 C7  SING Y N 11 
QUI C6 H6  SING N N 12 
QUI C7 C8  DOUB Y N 13 
QUI C7 H7  SING N N 14 
QUI C8 C9  SING Y N 15 
QUI C8 H8  SING N N 16 
QUI C9 C10 DOUB Y N 17 
QUI C  O1  DOUB N N 18 
QUI C  O2  SING N N 19 
QUI O2 HO2 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 
QUI SMILES           ACDLabs              10.04 "O=C(O)c1nc2ccccc2nc1"                                                 
QUI SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1cnc2ccccc2n1"                                                 
QUI SMILES           CACTVS               3.341 "OC(=O)c1cnc2ccccc2n1"                                                 
QUI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ncc(n2)C(=O)O"                                             
QUI SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ncc(n2)C(=O)O"                                             
QUI InChI            InChI                1.03  "InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)" 
QUI InChIKey         InChI                1.03  UPUZGXILYFKSGE-UHFFFAOYSA-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 
QUI "SYSTEMATIC NAME" ACDLabs              10.04 "quinoxaline-2-carboxylic acid" 
QUI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "quinoxaline-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QUI "Create component"  1999-07-08 EBI  
QUI "Modify descriptor" 2011-06-04 RCSB 
# 
