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 #