data_HQI # _chem_comp.id HQI _chem_comp.name "N-(8-hydroxyquinolin-5-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 8-hydroxyquinoline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-19 _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 202.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQI _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 3L1M _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 HQI N1 N1 N 0 1 N N N 4.743 18.097 11.388 -1.956 -0.669 -0.281 N1 HQI 1 HQI N2 N2 N 0 1 Y N N 1.304 16.539 14.203 2.841 -0.486 0.106 N2 HQI 2 HQI CAA CAA C 0 1 N N N 6.575 18.424 9.844 -4.417 -0.845 -0.097 CAA HQI 3 HQI OAB OAB O 0 1 N N N 5.971 20.002 11.539 -3.121 1.001 0.601 OAB HQI 4 HQI OAC OAC O 0 1 N N N 1.099 18.994 15.387 2.742 2.289 0.014 OAC HQI 5 HQI CAD CAD C 0 1 Y N N 2.316 15.050 12.674 1.770 -2.591 0.082 CAD HQI 6 HQI CAE CAE C 0 1 Y N N 1.397 15.329 13.680 2.910 -1.794 0.151 CAE HQI 7 HQI CAF CAF C 0 1 Y N N 2.822 19.826 13.959 0.382 2.176 -0.176 CAF HQI 8 HQI CAG CAG C 0 1 Y N N 3.756 19.610 12.949 -0.795 1.439 -0.250 CAG HQI 9 HQI CAH CAH C 0 1 Y N N 3.144 16.066 12.214 0.539 -2.010 -0.037 CAH HQI 10 HQI CAK CAK C 0 1 N N N 5.703 18.936 10.993 -3.119 -0.104 0.100 CAK HQI 11 HQI CAL CAL C 0 1 Y N N 1.990 18.795 14.378 1.602 1.552 -0.057 CAL HQI 12 HQI CAM CAM C 0 1 Y N N 3.860 18.357 12.351 -0.767 0.062 -0.206 CAM HQI 13 HQI CAN CAN C 0 1 Y N N 3.028 17.331 12.779 0.469 -0.606 -0.084 CAN HQI 14 HQI CAO CAO C 0 1 Y N N 2.090 17.542 13.785 1.668 0.144 -0.009 CAO HQI 15 HQI HN1 HN1 H 0 1 N N N 4.682 17.211 10.929 -1.944 -1.584 -0.604 HN1 HQI 16 HQI HAA HAA H 0 1 N N N 7.387 19.141 9.652 -4.629 -1.446 0.788 HAA HQI 17 HQI HAAA HAAA H 0 0 N N N 7.004 17.449 10.116 -5.224 -0.129 -0.252 HAAA HQI 18 HQI HAAB HAAB H 0 0 N N N 5.960 18.314 8.938 -4.335 -1.495 -0.967 HAAB HQI 19 HQI HOAC HOAC H 0 0 N N N 0.614 18.192 15.545 2.999 2.530 0.915 HOAC HQI 20 HQI HAD HAD H 0 1 N N N 2.385 14.057 12.256 1.858 -3.667 0.120 HAD HQI 21 HQI HAE HAE H 0 1 N N N 0.749 14.544 14.040 3.877 -2.267 0.244 HAE HQI 22 HQI HAF HAF H 0 1 N N N 2.744 20.800 14.419 0.338 3.255 -0.212 HAF HQI 23 HQI HAG HAG H 0 1 N N N 4.401 20.415 12.629 -1.741 1.951 -0.343 HAG HQI 24 HQI HAH HAH H 0 1 N N N 3.864 15.877 11.432 -0.356 -2.612 -0.092 HAH HQI 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 HQI N1 CAK SING N N 1 HQI N1 CAM SING N N 2 HQI N2 CAE DOUB Y N 3 HQI N2 CAO SING Y N 4 HQI CAA CAK SING N N 5 HQI OAB CAK DOUB N N 6 HQI OAC CAL SING N N 7 HQI CAD CAE SING Y N 8 HQI CAD CAH DOUB Y N 9 HQI CAF CAG DOUB Y N 10 HQI CAF CAL SING Y N 11 HQI CAG CAM SING Y N 12 HQI CAH CAN SING Y N 13 HQI CAL CAO DOUB Y N 14 HQI CAM CAN DOUB Y N 15 HQI CAN CAO SING Y N 16 HQI N1 HN1 SING N N 17 HQI CAA HAA SING N N 18 HQI CAA HAAA SING N N 19 HQI CAA HAAB SING N N 20 HQI OAC HOAC SING N N 21 HQI CAD HAD SING N N 22 HQI CAE HAE SING N N 23 HQI CAF HAF SING N N 24 HQI CAG HAG SING N N 25 HQI CAH HAH 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 HQI SMILES_CANONICAL CACTVS 3.352 "CC(=O)Nc1ccc(O)c2ncccc12" HQI SMILES CACTVS 3.352 "CC(=O)Nc1ccc(O)c2ncccc12" HQI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1ccc(c2c1cccn2)O" HQI SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1ccc(c2c1cccn2)O" HQI InChI InChI 1.03 "InChI=1S/C11H10N2O2/c1-7(14)13-9-4-5-10(15)11-8(9)3-2-6-12-11/h2-6,15H,1H3,(H,13,14)" HQI InChIKey InChI 1.03 YATHWKGKLIXEFF-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id HQI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "N-(8-hydroxyquinolin-5-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQI "Create component" 2010-01-19 RCSB HQI "Modify aromatic_flag" 2011-06-04 RCSB HQI "Modify descriptor" 2011-06-04 RCSB HQI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HQI _pdbx_chem_comp_synonyms.name 8-hydroxyquinoline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##