data_GNJ # _chem_comp.id GNJ _chem_comp.name "4-hydroxy-8-sulfoquinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-30 _chem_comp.pdbx_modified_date 2020-06-01 _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 269.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNJ _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 6DJG _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 GNJ C13 C1 C 0 1 Y N N -7.602 -15.836 29.737 2.072 1.819 -0.015 C13 GNJ 1 GNJ C15 C2 C 0 1 Y N N -8.453 -13.719 30.538 -0.205 2.560 -0.000 C15 GNJ 2 GNJ C17 C3 C 0 1 Y N N -7.636 -12.818 32.665 -2.006 0.894 -0.002 C17 GNJ 3 GNJ C02 C4 C 0 1 N N N -6.706 -11.942 34.878 -3.766 -0.869 -0.006 C02 GNJ 4 GNJ C04 C5 C 0 1 Y N N -6.803 -12.989 33.770 -2.352 -0.463 -0.013 C04 GNJ 5 GNJ C05 C6 C 0 1 Y N N -6.010 -14.128 33.848 -1.335 -1.432 -0.039 C05 GNJ 6 GNJ C07 C7 C 0 1 Y N N -6.815 -14.920 31.830 0.326 0.182 -0.027 C07 GNJ 7 GNJ C08 C8 C 0 1 Y N N -6.792 -15.934 30.857 1.691 0.512 -0.024 C08 GNJ 8 GNJ C14 C9 C 0 1 Y N N -8.440 -14.728 29.578 1.128 2.842 -0.003 C14 GNJ 9 GNJ C16 C10 C 0 1 Y N N -7.631 -13.824 31.676 -0.632 1.224 -0.009 C16 GNJ 10 GNJ N06 N1 N 0 1 Y N N -6.025 -15.056 32.904 -0.070 -1.098 -0.036 N06 GNJ 11 GNJ O01 O1 O 0 1 N N N -7.471 -10.954 34.906 -4.641 -0.026 0.009 O01 GNJ 12 GNJ O03 O2 O 0 1 N N N -5.791 -12.039 35.728 -4.092 -2.177 -0.016 O03 GNJ 13 GNJ O10 O3 O 0 1 N N N -6.099 -18.092 32.349 4.130 -0.225 0.699 O10 GNJ 14 GNJ O11 O4 O 0 1 N N N -4.263 -16.933 31.091 2.392 -1.816 0.771 O11 GNJ 15 GNJ O12 O5 O 0 1 N N N -5.782 -18.258 29.871 3.296 -0.938 -1.388 O12 GNJ 16 GNJ O18 O6 O 0 1 N N N -8.340 -11.861 32.558 -2.955 1.857 0.023 O18 GNJ 17 GNJ S09 S1 S 0 1 N N N -5.699 -17.373 31.091 2.908 -0.763 -0.032 S09 GNJ 18 GNJ H1 H1 H 0 1 N N N -7.586 -16.614 28.988 3.124 2.066 -0.012 H1 GNJ 19 GNJ H2 H2 H 0 1 N N N -9.092 -12.858 30.410 -0.929 3.361 0.013 H2 GNJ 20 GNJ H4 H4 H 0 1 N N N -5.363 -14.260 34.703 -1.604 -2.478 -0.047 H4 GNJ 21 GNJ H5 H5 H 0 1 N N N -9.078 -14.655 28.710 1.456 3.871 0.004 H5 GNJ 22 GNJ H6 H6 H 0 1 N N N -5.819 -11.289 36.311 -5.034 -2.396 -0.011 H6 GNJ 23 GNJ H3 H3 H 0 1 N N N -6.335 -18.988 32.141 4.864 -0.851 0.752 H3 GNJ 24 GNJ H7 H7 H 0 1 N N N -8.234 -11.303 33.319 -3.218 2.127 0.914 H7 GNJ 25 # # 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 GNJ C14 C13 SING Y N 1 GNJ C14 C15 DOUB Y N 2 GNJ C13 C08 DOUB Y N 3 GNJ O12 S09 DOUB N N 4 GNJ C15 C16 SING Y N 5 GNJ C08 S09 SING N N 6 GNJ C08 C07 SING Y N 7 GNJ S09 O11 DOUB N N 8 GNJ S09 O10 SING N N 9 GNJ C16 C07 SING Y N 10 GNJ C16 C17 DOUB Y N 11 GNJ C07 N06 DOUB Y N 12 GNJ O18 C17 SING N N 13 GNJ C17 C04 SING Y N 14 GNJ N06 C05 SING Y N 15 GNJ C04 C05 DOUB Y N 16 GNJ C04 C02 SING N N 17 GNJ C02 O01 DOUB N N 18 GNJ C02 O03 SING N N 19 GNJ C13 H1 SING N N 20 GNJ C15 H2 SING N N 21 GNJ C05 H4 SING N N 22 GNJ C14 H5 SING N N 23 GNJ O03 H6 SING N N 24 GNJ O10 H3 SING N N 25 GNJ O18 H7 SING N N 26 # # 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 GNJ SMILES ACDLabs 12.01 "c1c(c2ncc(c(c2cc1)O)C(=O)O)S(O)(=O)=O" GNJ InChI InChI 1.03 "InChI=1S/C10H7NO6S/c12-9-5-2-1-3-7(18(15,16)17)8(5)11-4-6(9)10(13)14/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)" GNJ InChIKey InChI 1.03 FKTVHRZETGCILU-UHFFFAOYSA-N GNJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cnc2c(cccc2[S](O)(=O)=O)c1O" GNJ SMILES CACTVS 3.385 "OC(=O)c1cnc2c(cccc2[S](O)(=O)=O)c1O" GNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)S(=O)(=O)O)ncc(c2O)C(=O)O" GNJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)S(=O)(=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 GNJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-8-sulfoquinoline-3-carboxylic acid" GNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanyl-8-sulfo-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 GNJ "Create component" 2018-05-30 RCSB GNJ "Modify value order" 2018-05-30 RCSB GNJ "Initial release" 2019-05-29 RCSB GNJ "Other modification" 2020-06-01 RCSB ##