data_QVS # _chem_comp.id QVS _chem_comp.name "8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-24 _chem_comp.pdbx_modified_date 2017-02-24 _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 204.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QVS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5L3O _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 QVS OB O1 O 0 1 N N N -35.291 -1.399 -29.867 -0.439 3.151 0.019 OB QVS 1 QVS C8 C1 C 0 1 Y N N -35.820 -0.638 -28.867 -0.118 1.834 0.012 C8 QVS 2 QVS C9 C2 C 0 1 Y N N -35.186 0.522 -28.425 1.202 1.423 0.011 C9 QVS 3 QVS C10 C3 C 0 1 Y N N -35.785 1.256 -27.391 1.500 0.054 0.003 C10 QVS 4 QVS C C4 C 0 1 N N N -35.257 2.430 -26.850 2.917 -0.377 0.003 C QVS 5 QVS O O2 O 0 1 N N N -34.048 2.636 -26.884 3.804 0.452 0.009 O QVS 6 QVS N11 N1 N 0 1 Y N N -36.943 0.812 -26.860 0.548 -0.860 -0.003 N11 QVS 7 QVS C7 C5 C 0 1 Y N N -37.600 -0.290 -27.264 -0.741 -0.526 -0.003 C7 QVS 8 QVS C6 C6 C 0 1 Y N N -37.042 -1.063 -28.299 -1.123 0.840 0.010 C6 QVS 9 QVS C5 C7 C 0 1 Y N N -37.718 -2.219 -28.723 -2.482 1.182 0.016 C5 QVS 10 QVS C4 C8 C 0 1 Y N N -38.924 -2.581 -28.119 -3.431 0.204 0.014 C4 QVS 11 QVS C3 C9 C 0 1 Y N N -39.471 -1.803 -27.084 -3.074 -1.140 0.007 C3 QVS 12 QVS C2 C10 C 0 1 Y N N -38.817 -0.643 -26.629 -1.749 -1.519 -0.010 C2 QVS 13 QVS N N2 N 0 1 N N N -39.213 0.233 -25.649 -1.404 -2.868 -0.018 N QVS 14 QVS H1 H1 H 0 1 N N N -35.857 -2.144 -30.032 -0.531 3.539 -0.862 H1 QVS 15 QVS H2 H2 H 0 1 N N N -34.256 0.848 -28.868 1.998 2.153 0.016 H2 QVS 16 QVS H4 H4 H 0 1 N N N -37.306 -2.827 -29.515 -2.777 2.221 0.023 H4 QVS 17 QVS H5 H5 H 0 1 N N N -39.442 -3.469 -28.451 -4.476 0.477 0.019 H5 QVS 18 QVS H6 H6 H 0 1 N N N -40.406 -2.099 -26.632 -3.845 -1.897 0.007 H6 QVS 19 QVS H7 H7 H 0 1 N N N -40.074 -0.080 -25.249 -0.470 -3.131 -0.019 H7 QVS 20 QVS H8 H8 H 0 1 N N N -38.512 0.276 -24.937 -2.098 -3.546 -0.023 H8 QVS 21 QVS OXT OXT O 0 1 N Y N -36.148 3.282 -26.315 3.221 -1.689 -0.004 OXT QVS 22 QVS H3 H3 H 0 1 N N N -35.694 4.046 -25.979 4.160 -1.922 -0.004 H3 QVS 23 # 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 QVS OB C8 SING N N 1 QVS C8 C9 DOUB Y N 2 QVS C8 C6 SING Y N 3 QVS C5 C6 DOUB Y N 4 QVS C5 C4 SING Y N 5 QVS C9 C10 SING Y N 6 QVS C6 C7 SING Y N 7 QVS C4 C3 DOUB Y N 8 QVS C10 N11 DOUB Y N 9 QVS C10 C SING N N 10 QVS C7 N11 SING Y N 11 QVS C7 C2 DOUB Y N 12 QVS C3 C2 SING Y N 13 QVS O C DOUB N N 14 QVS C2 N SING N N 15 QVS OB H1 SING N N 16 QVS C9 H2 SING N N 17 QVS C5 H4 SING N N 18 QVS C4 H5 SING N N 19 QVS C3 H6 SING N N 20 QVS N H7 SING N N 21 QVS N H8 SING N N 22 QVS C OXT SING N N 23 QVS OXT H3 SING N N 24 # 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 QVS InChI InChI 1.03 "InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15)" QVS InChIKey InChI 1.03 KZBXAHDVCSOKJO-UHFFFAOYSA-N QVS SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2c(O)cc(nc12)C(O)=O" QVS SMILES CACTVS 3.385 "Nc1cccc2c(O)cc(nc12)C(O)=O" QVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)O" QVS SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)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 QVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "8-azanyl-4-oxidanyl-quinoline-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 QVS "Create component" 2016-05-24 RCSB QVS "Other modification" 2016-06-02 RCSB QVS "Initial release" 2017-03-01 RCSB #