data_HQD # _chem_comp.id HQD _chem_comp.name "3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 175.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQD _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 2WJ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HQD N1 N1 N 0 1 N N N 18.493 36.362 116.193 -0.363 -1.594 -0.000 N1 HQD 1 HQD C2 C2 C 0 1 N N N 18.783 35.218 115.423 -1.575 -0.982 0.000 C2 HQD 2 HQD C3 C3 C 0 1 N N N 17.781 34.103 115.325 -1.708 0.364 0.000 C3 HQD 3 HQD C4 C4 C 0 1 N N N 16.530 34.221 115.975 -0.556 1.190 0.000 C4 HQD 4 HQD C5 C5 C 0 1 Y N N 15.042 35.493 117.423 1.944 1.272 0.000 C5 HQD 5 HQD C6 C6 C 0 1 Y N N 14.746 36.666 118.186 3.148 0.624 0.001 C6 HQD 6 HQD C7 C7 C 0 1 Y N N 15.714 37.726 118.284 3.202 -0.764 0.000 C7 HQD 7 HQD C8 C8 C 0 1 Y N N 16.945 37.621 117.607 2.046 -1.513 -0.001 C8 HQD 8 HQD C9 C9 C 0 1 Y N N 17.234 36.480 116.857 0.809 -0.874 -0.000 C9 HQD 9 HQD C10 C10 C 0 1 Y N N 16.233 35.397 116.748 0.761 0.532 -0.000 C10 HQD 10 HQD C C C 0 1 N N N 20.105 35.100 114.726 -2.819 -1.833 0.001 C HQD 11 HQD O3 O3 O 0 1 N N N 18.067 32.987 114.580 -2.948 0.926 -0.000 O3 HQD 12 HQD O13 O13 O 0 1 N N N 15.660 33.279 115.873 -0.652 2.407 -0.001 O13 HQD 13 HQD HC1 HC1 H 0 1 N N N 19.945 35.071 113.638 -3.118 -2.039 1.028 HC1 HQD 14 HQD HC2 HC2 H 0 1 N N N 20.733 35.967 114.981 -3.622 -1.304 -0.513 HC2 HQD 15 HQD HC3 HC3 H 0 1 N N N 20.607 34.176 115.047 -2.616 -2.773 -0.514 HC3 HQD 16 HQD H3 H3 H 0 1 N N N 18.133 33.226 113.663 -2.942 1.893 -0.000 H3 HQD 17 HQD H5 H5 H 0 1 N N N 14.329 34.683 117.378 1.909 2.351 0.001 H5 HQD 18 HQD H6 H6 H 0 1 N N N 13.795 36.756 118.689 4.064 1.196 0.001 H6 HQD 19 HQD H7 H7 H 0 1 N N N 15.497 38.602 118.877 4.161 -1.261 0.000 H7 HQD 20 HQD H8 H8 H 0 1 N N N 17.665 38.424 117.668 2.099 -2.592 -0.002 H8 HQD 21 HQD H1N H1N H 0 1 N N N 19.170 37.093 116.275 -0.323 -2.563 0.004 H1N HQD 22 # 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 HQD N1 C2 SING N N 1 HQD N1 C9 SING N N 2 HQD N1 H1N SING N N 3 HQD C2 C3 DOUB N N 4 HQD C2 C SING N N 5 HQD C3 C4 SING N N 6 HQD C3 O3 SING N N 7 HQD C4 C10 SING N N 8 HQD C4 O13 DOUB N N 9 HQD C5 C6 DOUB Y N 10 HQD C5 C10 SING Y N 11 HQD C6 C7 SING Y N 12 HQD C7 C8 DOUB Y N 13 HQD C8 C9 SING Y N 14 HQD C9 C10 DOUB Y N 15 HQD C HC1 SING N N 16 HQD C HC2 SING N N 17 HQD C HC3 SING N N 18 HQD O3 H3 SING N N 19 HQD C5 H5 SING N N 20 HQD C6 H6 SING N N 21 HQD C7 H7 SING N N 22 HQD C8 H8 SING N N 23 # 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 HQD SMILES ACDLabs 10.04 "O=C2c1c(cccc1)NC(=C2O)C" HQD SMILES_CANONICAL CACTVS 3.352 "CC1=C(O)C(=O)c2ccccc2N1" HQD SMILES CACTVS 3.352 "CC1=C(O)C(=O)c2ccccc2N1" HQD SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1=C(C(=O)c2ccccc2N1)O" HQD SMILES "OpenEye OEToolkits" 1.6.1 "CC1=C(C(=O)c2ccccc2N1)O" HQD InChI InChI 1.03 "InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)" HQD InChIKey InChI 1.03 FSCXZVPPDJYLDD-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 HQD "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxy-2-methylquinolin-4(1H)-one" HQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-hydroxy-2-methyl-1H-quinolin-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQD "Create component" 2009-05-20 EBI HQD "Modify aromatic_flag" 2011-06-04 RCSB HQD "Modify descriptor" 2011-06-04 RCSB #