data_HQO # _chem_comp.id HQO _chem_comp.name "2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-HEPTYL-1-OXY-QUINOLIN-4-OL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-28 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces HQ _chem_comp.formula_weight 259.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQO _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 ? _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 HQO C1 C1 C 0 1 Y N N 26.756 14.616 -52.264 -2.425 -1.692 0.037 C1 HQO 1 HQO O1 O1 O 0 1 N N N 27.012 13.706 -51.470 -2.950 -2.921 -0.200 O1 HQO 2 HQO C2 C2 C 0 1 Y N N 27.397 15.892 -52.060 -1.142 -1.549 0.529 C2 HQO 3 HQO C3 C3 C 0 1 Y N N 27.143 16.927 -52.940 -0.631 -0.277 0.763 C3 HQO 4 HQO N1 N1 N 1 1 Y N N 26.186 16.770 -53.968 -1.337 0.805 0.532 N1 HQO 5 HQO O4 O4 O -1 1 N N N 26.000 17.715 -54.751 -0.764 2.073 0.795 O4 HQO 6 HQO C5 C5 C 0 1 Y N N 25.567 15.502 -54.209 -2.584 0.740 0.050 C5 HQO 7 HQO C6 C6 C 0 1 Y N N 24.620 15.333 -55.239 -3.326 1.907 -0.198 C6 HQO 8 HQO C7 C7 C 0 1 Y N N 24.014 14.046 -55.414 -4.595 1.810 -0.682 C7 HQO 9 HQO C8 C8 C 0 1 Y N N 24.277 12.994 -54.555 -5.173 0.570 -0.940 C8 HQO 10 HQO C9 C9 C 0 1 Y N N 25.190 13.170 -53.504 -4.483 -0.583 -0.713 C9 HQO 11 HQO C10 C10 C 0 1 Y N N 25.792 14.428 -53.293 -3.174 -0.520 -0.213 C10 HQO 12 HQO C11 C11 C 0 1 N N N 27.788 18.192 -52.740 0.770 -0.137 1.300 C11 HQO 13 HQO C12 C12 C 0 1 N N N 30.253 18.808 -52.970 3.190 -0.032 0.686 C12 HQO 14 HQO C13 C13 C 0 1 N N N 28.939 18.374 -53.676 1.767 -0.174 0.141 C13 HQO 15 HQO C14 C14 C 0 1 N N N 31.152 17.562 -52.794 4.187 -0.070 -0.473 C14 HQO 16 HQO C15 C15 C 0 1 N N N 32.128 17.866 -51.675 5.609 0.072 0.073 C15 HQO 17 HQO C16 C16 C 0 1 N N N 33.348 18.630 -52.283 6.607 0.035 -1.087 C16 HQO 18 HQO C17 C17 C 0 1 N N N 34.585 18.241 -51.496 8.029 0.177 -0.541 C17 HQO 19 HQO HO11 1HO1 H 0 0 N N N 26.590 12.866 -51.604 -3.387 -3.200 0.616 HO11 HQO 20 HQO HC2 HC2 H 0 1 N N N 28.089 16.078 -51.222 -0.539 -2.421 0.732 HC2 HQO 21 HQO HC6 HC6 H 0 1 N N N 24.360 16.185 -55.890 -2.893 2.877 -0.004 HC6 HQO 22 HQO HC7 HC7 H 0 1 N N N 23.315 13.857 -56.246 -5.162 2.710 -0.871 HC7 HQO 23 HQO HC8 HC8 H 0 1 N N N 23.766 12.028 -54.706 -6.181 0.521 -1.325 HC8 HQO 24 HQO HC9 HC9 H 0 1 N N N 25.434 12.320 -52.844 -4.941 -1.539 -0.916 HC9 HQO 25 HQO H111 1H11 H 0 0 N N N 28.100 18.327 -51.678 0.979 -0.958 1.986 H111 HQO 26 HQO H112 2H11 H 0 0 N N N 27.063 19.036 -52.816 0.863 0.811 1.829 H112 HQO 27 HQO H121 1H12 H 0 0 N N N 30.066 19.340 -52.008 3.399 -0.853 1.372 H121 HQO 28 HQO H122 2H12 H 0 0 N N N 30.772 19.637 -53.505 3.283 0.916 1.216 H122 HQO 29 HQO H131 1H13 H 0 0 N N N 28.675 19.088 -54.491 1.558 0.647 -0.545 H131 HQO 30 HQO H132 2H13 H 0 0 N N N 29.103 17.453 -54.282 1.674 -1.123 -0.389 H132 HQO 31 HQO H141 1H14 H 0 0 N N N 31.655 17.250 -53.739 3.977 0.751 -1.159 H141 HQO 32 HQO H142 2H14 H 0 0 N N N 30.571 16.626 -52.624 4.094 -1.018 -1.002 H142 HQO 33 HQO H151 1H15 H 0 0 N N N 32.431 16.954 -51.110 5.819 -0.749 0.758 H151 HQO 34 HQO H152 2H15 H 0 0 N N N 31.654 18.417 -50.830 5.702 1.021 0.602 H152 HQO 35 HQO H161 1H16 H 0 0 N N N 33.190 19.733 -52.321 6.397 0.856 -1.773 H161 HQO 36 HQO H162 2H16 H 0 0 N N N 33.462 18.458 -53.379 6.513 -0.913 -1.616 H162 HQO 37 HQO H171 1H17 H 0 0 N N N 34.743 17.138 -51.458 8.122 1.125 -0.012 H171 HQO 38 HQO H172 2H17 H 0 0 N N N 35.456 18.786 -51.930 8.238 -0.644 0.145 H172 HQO 39 HQO H173 3H17 H 0 0 N N N 34.471 18.414 -50.400 8.739 0.150 -1.367 H173 HQO 40 # # 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 HQO C1 O1 SING N N 1 HQO C1 C2 DOUB Y N 2 HQO C1 C10 SING Y N 3 HQO O1 HO11 SING N N 4 HQO C2 C3 SING Y N 5 HQO C2 HC2 SING N N 6 HQO C3 N1 DOUB Y N 7 HQO C3 C11 SING N N 8 HQO N1 O4 SING N N 9 HQO N1 C5 SING Y N 10 HQO C5 C6 DOUB Y N 11 HQO C5 C10 SING Y N 12 HQO C6 C7 SING Y N 13 HQO C6 HC6 SING N N 14 HQO C7 C8 DOUB Y N 15 HQO C7 HC7 SING N N 16 HQO C8 C9 SING Y N 17 HQO C8 HC8 SING N N 18 HQO C9 C10 DOUB Y N 19 HQO C9 HC9 SING N N 20 HQO C11 C13 SING N N 21 HQO C11 H111 SING N N 22 HQO C11 H112 SING N N 23 HQO C12 C13 SING N N 24 HQO C12 C14 SING N N 25 HQO C12 H121 SING N N 26 HQO C12 H122 SING N N 27 HQO C13 H131 SING N N 28 HQO C13 H132 SING N N 29 HQO C14 C15 SING N N 30 HQO C14 H141 SING N N 31 HQO C14 H142 SING N N 32 HQO C15 C16 SING N N 33 HQO C15 H151 SING N N 34 HQO C15 H152 SING N N 35 HQO C16 C17 SING N N 36 HQO C16 H161 SING N N 37 HQO C16 H162 SING N N 38 HQO C17 H171 SING N N 39 HQO C17 H172 SING N N 40 HQO C17 H173 SING N N 41 # # 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 HQO SMILES ACDLabs 10.04 "[O-][n+]2c1ccccc1c(O)cc2CCCCCCC" HQO SMILES_CANONICAL CACTVS 3.341 "CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]" HQO SMILES CACTVS 3.341 "CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]" HQO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCc1cc(c2ccccc2[n+]1[O-])O" HQO SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCc1cc(c2ccccc2[n+]1[O-])O" HQO InChI InChI 1.03 "InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3" HQO InChIKey InChI 1.03 NZPACTGCRWDXCJ-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 HQO "SYSTEMATIC NAME" ACDLabs 10.04 "2-heptylquinolin-4-ol 1-oxide" HQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-heptyl-1-oxido-quinolin-1-ium-4-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 HQO "Create component" 2001-11-28 RCSB HQO "Modify descriptor" 2011-06-04 RCSB HQO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HQO _pdbx_chem_comp_synonyms.name 2-HEPTYL-1-OXY-QUINOLIN-4-OL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##