data_JTA # _chem_comp.id JTA _chem_comp.name "4-hydroxy-8-nitroquinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-21 _chem_comp.pdbx_modified_date 2019-06-28 _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 234.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTA _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 6MJ5 _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 JTA C13 C1 C 0 1 Y N N -8.275 -14.717 29.534 -1.919 2.501 -0.010 C13 JTA 1 JTA C15 C2 C 0 1 Y N N -7.589 -13.805 31.678 0.010 1.091 -0.008 C15 JTA 2 JTA C02 C3 C 0 1 N N N -6.916 -11.864 34.886 3.359 -0.639 -0.006 C02 JTA 3 JTA C04 C4 C 0 1 Y N N -6.906 -12.930 33.802 1.908 -0.393 -0.005 C04 JTA 4 JTA C05 C5 C 0 1 Y N N -6.129 -14.070 33.961 1.005 -1.470 0.001 C05 JTA 5 JTA C07 C6 C 0 1 Y N N -6.803 -14.904 31.906 -0.825 -0.052 -0.002 C07 JTA 6 JTA C08 C7 C 0 1 Y N N -6.737 -15.926 30.937 -2.218 0.123 -0.001 C08 JTA 7 JTA C12 C8 C 0 1 Y N N -7.470 -15.832 29.761 -2.743 1.380 -0.005 C12 JTA 8 JTA C14 C9 C 0 1 Y N N -8.339 -13.704 30.487 -0.563 2.371 -0.012 C14 JTA 9 JTA C16 C10 C 0 1 Y N N -7.655 -12.787 32.640 1.413 0.916 -0.009 C16 JTA 10 JTA N06 N1 N 0 1 Y N N -6.089 -15.021 33.040 -0.288 -1.280 0.002 N06 JTA 11 JTA N09 N2 N 1 1 N N N -5.898 -17.086 31.163 -3.114 -1.056 0.004 N09 JTA 12 JTA O01 O1 O 0 1 N N N -6.412 -12.115 36.009 3.829 -1.903 -0.001 O01 JTA 13 JTA O03 O2 O 0 1 N N N -7.405 -10.732 34.646 4.135 0.297 -0.011 O03 JTA 14 JTA O10 O3 O 0 1 N N N -5.970 -17.693 32.169 -4.322 -0.902 0.006 O10 JTA 15 JTA O11 O4 O -1 1 N N N -5.134 -17.406 30.326 -2.643 -2.179 0.007 O11 JTA 16 JTA O17 O5 O 0 1 N N N -8.466 -11.667 32.413 2.249 1.979 -0.015 O17 JTA 17 JTA H1 H1 H 0 1 N N N -8.847 -14.639 28.622 -2.361 3.487 -0.018 H1 JTA 18 JTA H2 H2 H 0 1 N N N -5.541 -14.184 34.860 1.390 -2.480 0.005 H2 JTA 19 JTA H3 H3 H 0 1 N N N -7.416 -16.620 29.025 -3.816 1.508 -0.003 H3 JTA 20 JTA H4 H4 H 0 1 N N N -8.963 -12.840 30.314 0.067 3.248 -0.017 H4 JTA 21 JTA H5 H5 H 0 1 N N N -6.478 -11.347 36.565 4.789 -2.014 -0.001 H5 JTA 22 JTA H6 H6 H 0 1 N N N -8.334 -11.033 33.108 2.493 2.292 0.867 H6 JTA 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 JTA C13 C12 DOUB Y N 1 JTA C13 C14 SING Y N 2 JTA C12 C08 SING Y N 3 JTA O11 N09 SING N N 4 JTA C14 C15 DOUB Y N 5 JTA C08 N09 SING N N 6 JTA C08 C07 DOUB Y N 7 JTA N09 O10 DOUB N N 8 JTA C15 C07 SING Y N 9 JTA C15 C16 SING Y N 10 JTA C07 N06 SING Y N 11 JTA O17 C16 SING N N 12 JTA C16 C04 DOUB Y N 13 JTA N06 C05 DOUB Y N 14 JTA C04 C05 SING Y N 15 JTA C04 C02 SING N N 16 JTA O03 C02 DOUB N N 17 JTA C02 O01 SING N N 18 JTA C13 H1 SING N N 19 JTA C05 H2 SING N N 20 JTA C12 H3 SING N N 21 JTA C14 H4 SING N N 22 JTA O01 H5 SING N N 23 JTA O17 H6 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 JTA SMILES ACDLabs 12.01 "c2cc(c1c(c(c(C(O)=O)cn1)O)c2)[N+](=O)[O-]" JTA InChI InChI 1.03 "InChI=1S/C10H6N2O5/c13-9-5-2-1-3-7(12(16)17)8(5)11-4-6(9)10(14)15/h1-4H,(H,11,13)(H,14,15)" JTA InChIKey InChI 1.03 BMIZBCVEHSUUNO-UHFFFAOYSA-N JTA SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cnc2c(cccc2[N+]([O-])=O)c1O" JTA SMILES CACTVS 3.385 "OC(=O)c1cnc2c(cccc2[N+]([O-])=O)c1O" JTA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)[N+](=O)[O-])ncc(c2O)C(=O)O" JTA SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)[N+](=O)[O-])ncc(c2O)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 JTA "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-8-nitroquinoline-3-carboxylic acid" JTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-nitro-4-oxidanyl-quinoline-3-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 JTA "Create component" 2018-09-21 RCSB JTA "Initial release" 2019-07-03 RCSB ##