data_HWA # _chem_comp.id HWA _chem_comp.name "3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-26 _chem_comp.pdbx_modified_date 2019-07-26 _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 169.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWA _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 6E6V _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 HWA OAF O1 O 0 1 N N N -18.104 16.563 16.558 -2.908 -0.365 -0.002 OAF HWA 1 HWA CAE C1 C 0 1 N N N -18.145 16.584 15.314 -2.000 0.631 -0.001 CAE HWA 2 HWA OAK O2 O 0 1 N N N -17.262 15.934 14.649 -2.368 1.789 0.001 OAK HWA 3 HWA CAD C2 C 0 1 N N N -19.209 17.343 14.796 -0.560 0.316 -0.001 CAD HWA 4 HWA NAC N1 N 0 1 N N N -19.911 18.077 15.778 0.361 1.330 0.000 NAC HWA 5 HWA CAB C3 C 0 1 N N N -21.035 18.872 15.458 1.685 1.093 -0.000 CAB HWA 6 HWA CAA C4 C 0 1 N N N -21.729 19.606 16.492 2.639 2.260 0.001 CAA HWA 7 HWA CAG C5 C 0 1 N N N -21.456 18.930 14.121 2.183 -0.166 -0.002 CAG HWA 8 HWA CAH C6 C 0 1 N N N -20.798 18.205 13.120 1.297 -1.264 -0.003 CAH HWA 9 HWA OAL O3 O 0 1 N N N -21.247 18.306 11.954 1.718 -2.411 0.001 OAL HWA 10 HWA CAI C7 C 0 1 N N N -19.667 17.419 13.472 -0.148 -0.989 0.003 CAI HWA 11 HWA OAJ O4 O 0 1 N N N -19.032 16.703 12.522 -1.049 -2.002 0.002 OAJ HWA 12 HWA H1 H1 H 0 1 N N N -17.371 16.030 16.842 -3.841 -0.109 -0.001 H1 HWA 13 HWA H2 H2 H 0 1 N N N -19.603 18.033 16.728 0.049 2.249 0.001 H2 HWA 14 HWA H3 H3 H 0 1 N N N -21.241 19.425 17.461 2.869 2.539 1.029 H3 HWA 15 HWA H4 H4 H 0 1 N N N -21.698 20.681 16.262 3.558 1.978 -0.513 H4 HWA 16 HWA H5 H5 H 0 1 N N N -22.776 19.271 16.540 2.180 3.105 -0.512 H5 HWA 17 HWA H6 H6 H 0 1 N N N -22.304 19.546 13.859 3.250 -0.329 -0.002 H6 HWA 18 HWA H7 H7 H 0 1 N N N -19.456 16.842 11.683 -0.650 -2.883 -0.003 H7 HWA 19 # # 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 HWA OAL CAH DOUB N N 1 HWA OAJ CAI SING N N 2 HWA CAH CAI SING N N 3 HWA CAH CAG SING N N 4 HWA CAI CAD DOUB N N 5 HWA CAG CAB DOUB N N 6 HWA OAK CAE DOUB N N 7 HWA CAD CAE SING N N 8 HWA CAD NAC SING N N 9 HWA CAE OAF SING N N 10 HWA CAB NAC SING N N 11 HWA CAB CAA SING N N 12 HWA OAF H1 SING N N 13 HWA NAC H2 SING N N 14 HWA CAA H3 SING N N 15 HWA CAA H4 SING N N 16 HWA CAA H5 SING N N 17 HWA CAG H6 SING N N 18 HWA OAJ H7 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 HWA SMILES ACDLabs 12.01 "OC(=O)C=1NC(C)=CC(C=1O)=O" HWA InChI InChI 1.03 "InChI=1S/C7H7NO4/c1-3-2-4(9)6(10)5(8-3)7(11)12/h2,10H,1H3,(H,8,9)(H,11,12)" HWA InChIKey InChI 1.03 XNWQBUPQWNNJAL-UHFFFAOYSA-N HWA SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)C(=C(N1)C(O)=O)O" HWA SMILES CACTVS 3.385 "CC1=CC(=O)C(=C(N1)C(O)=O)O" HWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)C(=C(N1)C(=O)O)O" HWA SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)C(=C(N1)C(=O)O)O" # # 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 HWA "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid" HWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-methyl-3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-2-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HWA "Create component" 2018-07-26 RCSB HWA "Initial release" 2019-07-31 RCSB ##