data_HQY # _chem_comp.id HQY _chem_comp.name quinolin-8-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 8-hydroxyquinoline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-28 _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 ? _chem_comp.formula_weight 145.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQY _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 3KCY _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 HQY OAA OAA O 0 1 N N N -24.298 25.479 6.095 1.763 2.018 0.030 OAA HQY 1 HQY CAD CAD C 0 1 Y N N -19.703 25.329 7.956 -2.695 -0.202 -0.006 CAD HQY 2 HQY CAE CAE C 0 1 Y N N -20.941 25.828 8.383 -2.230 1.110 0.007 CAE HQY 3 HQY CAF CAF C 0 1 Y N N -19.606 24.692 6.722 -1.807 -1.240 -0.012 CAF HQY 4 HQY CAG CAG C 0 1 Y N N -21.859 23.828 3.921 1.861 -1.622 0.000 CAG HQY 5 HQY NAH NAH N 0 1 Y N N -22.041 25.702 7.627 -0.948 1.388 0.014 NAH HQY 6 HQY CAI CAI C 0 1 Y N N -20.708 23.947 4.701 0.540 -1.952 -0.008 CAI HQY 7 HQY CAJ CAJ C 0 1 Y N N -23.120 24.964 5.629 1.350 0.724 0.017 CAJ HQY 8 HQY CAK CAK C 0 1 Y N N -23.074 24.335 4.381 2.265 -0.289 0.013 CAK HQY 9 HQY CAL CAL C 0 1 Y N N -20.757 24.570 5.945 -0.432 -0.938 -0.004 CAL HQY 10 HQY CAM CAM C 0 1 Y N N -21.969 25.085 6.417 -0.028 0.420 0.009 CAM HQY 11 HQY HOAA HOAA H 0 0 N N N -24.158 25.868 6.950 1.887 2.400 -0.849 HOAA HQY 12 HQY HAD HAD H 0 1 N N N -18.829 25.438 8.581 -3.757 -0.400 -0.007 HAD HQY 13 HQY HAE HAE H 0 1 N N N -21.010 26.324 9.340 -2.943 1.921 0.011 HAE HQY 14 HQY HAF HAF H 0 1 N N N -18.661 24.301 6.375 -2.150 -2.264 -0.021 HAF HQY 15 HQY HAG HAG H 0 1 N N N -21.809 23.342 2.958 2.605 -2.404 -0.003 HAG HQY 16 HQY HAI HAI H 0 1 N N N -19.771 23.552 4.336 0.241 -2.990 -0.018 HAI HQY 17 HQY HAK HAK H 0 1 N N N -23.967 24.243 3.781 3.319 -0.054 0.019 HAK HQY 18 # # 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 HQY OAA CAJ SING N N 1 HQY CAD CAE DOUB Y N 2 HQY CAD CAF SING Y N 3 HQY CAE NAH SING Y N 4 HQY CAF CAL DOUB Y N 5 HQY CAG CAI DOUB Y N 6 HQY CAG CAK SING Y N 7 HQY NAH CAM DOUB Y N 8 HQY CAI CAL SING Y N 9 HQY CAJ CAK DOUB Y N 10 HQY CAJ CAM SING Y N 11 HQY CAL CAM SING Y N 12 HQY OAA HOAA SING N N 13 HQY CAD HAD SING N N 14 HQY CAE HAE SING N N 15 HQY CAF HAF SING N N 16 HQY CAG HAG SING N N 17 HQY CAI HAI SING N N 18 HQY CAK HAK SING N N 19 # # 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 HQY SMILES ACDLabs 11.02 Oc1cccc2cccnc12 HQY SMILES_CANONICAL CACTVS 3.352 Oc1cccc2cccnc12 HQY SMILES CACTVS 3.352 Oc1cccc2cccnc12 HQY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2cccnc2c(c1)O" HQY SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2cccnc2c(c1)O" HQY InChI InChI 1.03 "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" HQY InChIKey InChI 1.03 MCJGNVYPOGVAJF-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 HQY "SYSTEMATIC NAME" ACDLabs 11.02 quinolin-8-ol HQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 quinolin-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 HQY "Create component" 2009-10-28 PDBJ HQY "Modify aromatic_flag" 2011-06-04 RCSB HQY "Modify descriptor" 2011-06-04 RCSB HQY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HQY _pdbx_chem_comp_synonyms.name 8-hydroxyquinoline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##