data_HNQ # _chem_comp.id HNQ _chem_comp.name 5-nitroquinolin-8-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms NITROXOLINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 190.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNQ _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 3AI8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 HNQ C1 C1 C 0 1 Y N N -6.383 -6.967 1.173 -1.064 0.516 0.023 C1 HNQ 1 HNQ N1 N1 N 1 1 N N N -5.868 -5.787 0.804 -2.477 0.076 0.023 N1 HNQ 2 HNQ O1 O1 O -1 1 N N N -6.071 -4.974 1.311 -3.313 0.714 -0.591 O1 HNQ 3 HNQ C2 C2 C 0 1 Y N N -7.099 -7.562 0.357 -0.760 1.843 0.066 C2 HNQ 4 HNQ N2 N2 N 0 1 Y N N -6.799 -8.954 3.981 2.306 -0.901 -0.062 N2 HNQ 5 HNQ O2 O2 O 0 1 N N N -5.331 -5.806 0.095 -2.804 -0.924 0.637 O2 HNQ 6 HNQ C3 C3 C 0 1 Y N N -7.780 -8.683 0.720 0.563 2.275 0.066 C3 HNQ 7 HNQ O3 O3 O 0 1 N N N -8.343 -10.209 2.325 2.880 1.821 0.026 O3 HNQ 8 HNQ C4 C4 C 0 1 Y N N -7.672 -9.130 1.930 1.595 1.381 0.024 C4 HNQ 9 HNQ C5 C5 C 0 1 Y N N -6.893 -8.489 2.778 1.319 -0.002 -0.020 C5 HNQ 10 HNQ C6 C6 C 0 1 Y N N -6.022 -8.320 4.792 2.055 -2.187 -0.103 C6 HNQ 11 HNQ C7 C7 C 0 1 Y N N -5.332 -7.231 4.428 0.752 -2.680 -0.106 C7 HNQ 12 HNQ C8 C8 C 0 1 Y N N -5.443 -6.791 3.278 -0.304 -1.814 -0.054 C8 HNQ 13 HNQ C9 C9 C 0 1 Y N N -6.238 -7.409 2.404 -0.030 -0.434 -0.014 C9 HNQ 14 HNQ H2 H2 H 0 1 N N N -7.184 -7.188 -0.653 -1.558 2.570 0.100 H2 HNQ 15 HNQ H3 H3 H 0 1 N N N -8.406 -9.196 0.004 0.777 3.333 0.100 H3 HNQ 16 HNQ HO3 HO3 H 0 1 N N N -8.144 -10.390 3.236 3.262 1.918 0.909 HO3 HNQ 17 HNQ H6 H6 H 0 1 N N N -5.924 -8.681 5.805 2.880 -2.883 -0.136 H6 HNQ 18 HNQ H7 H7 H 0 1 N N N -4.681 -6.739 5.136 0.576 -3.745 -0.142 H7 HNQ 19 HNQ H8 H8 H 0 1 N N N -4.897 -5.908 2.982 -1.321 -2.178 -0.055 H8 HNQ 20 # # 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 HNQ C1 N1 SING N N 1 HNQ C1 C2 DOUB Y N 2 HNQ C1 C9 SING Y N 3 HNQ N1 O1 SING N N 4 HNQ N1 O2 DOUB N N 5 HNQ C2 C3 SING Y N 6 HNQ N2 C5 DOUB Y N 7 HNQ N2 C6 SING Y N 8 HNQ C3 C4 DOUB Y N 9 HNQ O3 C4 SING N N 10 HNQ C4 C5 SING Y N 11 HNQ C5 C9 SING Y N 12 HNQ C6 C7 DOUB Y N 13 HNQ C7 C8 SING Y N 14 HNQ C8 C9 DOUB Y N 15 HNQ C2 H2 SING N N 16 HNQ C3 H3 SING N N 17 HNQ O3 HO3 SING N N 18 HNQ C6 H6 SING N N 19 HNQ C7 H7 SING N N 20 HNQ C8 H8 SING N N 21 # # 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 HNQ SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(O)c2ncccc12" HNQ SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(c2cccnc12)[N+]([O-])=O" HNQ SMILES CACTVS 3.370 "Oc1ccc(c2cccnc12)[N+]([O-])=O" HNQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]" HNQ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]" HNQ InChI InChI 1.03 "InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H" HNQ InChIKey InChI 1.03 RJIWZDNTCBHXAL-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 HNQ "SYSTEMATIC NAME" ACDLabs 12.01 5-nitroquinolin-8-ol HNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 5-nitroquinolin-8-ol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HNQ "Create component" 2010-05-26 PDBJ HNQ "Modify aromatic_flag" 2011-06-04 RCSB HNQ "Modify descriptor" 2011-06-04 RCSB HNQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HNQ _pdbx_chem_comp_synonyms.name NITROXOLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##