data_HNY # _chem_comp.id HNY _chem_comp.name "6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-16 _chem_comp.pdbx_modified_date 2019-07-12 _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 259.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNY _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 6E3O _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 HNY OAB O1 O 0 1 N N N -17.220 15.469 133.775 2.217 2.628 0.846 OAB HNY 1 HNY CAM C1 C 0 1 N N N -18.097 15.737 134.620 2.689 1.553 0.531 CAM HNY 2 HNY OAD O2 O 0 1 N N N -17.966 15.349 135.817 4.024 1.413 0.409 OAD HNY 3 HNY CAR C2 C 0 1 N N N -19.197 16.497 134.237 1.803 0.402 0.289 CAR HNY 4 HNY NAL N1 N 0 1 N N N -20.026 16.929 135.261 0.444 0.548 0.420 NAL HNY 5 HNY CAP C3 C 0 1 N N N -19.495 16.849 132.907 2.338 -0.803 -0.071 CAP HNY 6 HNY OAE O3 O 0 1 N N N -18.683 16.429 131.883 3.679 -0.950 -0.205 OAE HNY 7 HNY CAS C4 C 0 1 N N N -20.615 17.627 132.598 1.434 -1.938 -0.308 CAS HNY 8 HNY OAC O4 O 0 1 N N N -20.924 17.950 131.442 1.872 -3.032 -0.630 OAC HNY 9 HNY CAJ C5 C 0 1 N N N -21.417 18.042 133.653 0.051 -1.733 -0.154 CAJ HNY 10 HNY CAO C6 C 0 1 N N N -21.134 17.680 134.971 -0.412 -0.485 0.206 CAO HNY 11 HNY CAQ C7 C 0 1 Y N N -21.946 18.090 136.019 -1.865 -0.269 0.368 CAQ HNY 12 HNY CAI C8 C 0 1 Y N N -21.348 18.849 137.035 -2.590 -1.037 1.281 CAI HNY 13 HNY CAG C9 C 0 1 Y N N -22.112 19.311 138.109 -3.946 -0.830 1.428 CAG HNY 14 HNY CAF C10 C 0 1 Y N N -23.477 19.006 138.172 -4.588 0.135 0.672 CAF HNY 15 HNY CAH C11 C 0 1 Y N N -24.073 18.243 137.164 -3.875 0.900 -0.235 CAH HNY 16 HNY CAN C12 C 0 1 Y N N -23.322 17.759 136.084 -2.517 0.707 -0.387 CAN HNY 17 HNY CAK C13 C 0 1 N N N -24.003 17.027 135.120 -1.741 1.545 -1.371 CAK HNY 18 HNY CAA C14 C 0 1 N N N -23.283 15.688 134.835 -1.630 0.797 -2.701 CAA HNY 19 HNY H1 H1 H 0 1 N N N -17.151 14.870 135.908 4.566 2.196 0.582 H1 HNY 20 HNY H2 H2 H 0 1 N N N -17.932 15.970 132.241 3.954 -1.841 -0.462 H2 HNY 21 HNY H3 H3 H 0 1 N N N -22.280 18.659 133.449 -0.643 -2.544 -0.321 H3 HNY 22 HNY H5 H5 H 0 1 N N N -20.293 19.077 136.987 -2.091 -1.791 1.871 H5 HNY 23 HNY H6 H6 H 0 1 N N N -21.652 19.901 138.888 -4.508 -1.423 2.134 H6 HNY 24 HNY H7 H7 H 0 1 N N N -24.071 19.361 139.001 -5.649 0.293 0.789 H7 HNY 25 HNY H8 H8 H 0 1 N N N -25.129 18.023 137.218 -4.381 1.651 -0.822 H8 HNY 26 HNY H9 H9 H 0 1 N N N -24.054 17.614 134.191 -2.257 2.492 -1.528 H9 HNY 27 HNY H10 H10 H 0 1 N N N -25.022 16.819 135.478 -0.743 1.736 -0.977 H10 HNY 28 HNY H11 H11 H 0 1 N N N -23.840 15.127 134.070 -1.114 -0.150 -2.543 H11 HNY 29 HNY H12 H12 H 0 1 N N N -22.264 15.890 134.473 -2.628 0.606 -3.095 H12 HNY 30 HNY H13 H13 H 0 1 N N N -23.232 15.095 135.760 -1.068 1.403 -3.412 H13 HNY 31 HNY H14 H14 H 0 1 N N N -19.815 16.693 136.210 0.086 1.413 0.672 H14 HNY 32 # # 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 HNY OAC CAS DOUB N N 1 HNY OAE CAP SING N N 2 HNY CAS CAP SING N N 3 HNY CAS CAJ SING N N 4 HNY CAP CAR DOUB N N 5 HNY CAJ CAO DOUB N N 6 HNY OAB CAM DOUB N N 7 HNY CAR CAM SING N N 8 HNY CAR NAL SING N N 9 HNY CAM OAD SING N N 10 HNY CAA CAK SING N N 11 HNY CAO NAL SING N N 12 HNY CAO CAQ SING N N 13 HNY CAK CAN SING N N 14 HNY CAQ CAN DOUB Y N 15 HNY CAQ CAI SING Y N 16 HNY CAN CAH SING Y N 17 HNY CAI CAG DOUB Y N 18 HNY CAH CAF DOUB Y N 19 HNY CAG CAF SING Y N 20 HNY OAD H1 SING N N 21 HNY OAE H2 SING N N 22 HNY CAJ H3 SING N N 23 HNY CAI H5 SING N N 24 HNY CAG H6 SING N N 25 HNY CAF H7 SING N N 26 HNY CAH H8 SING N N 27 HNY CAK H9 SING N N 28 HNY CAK H10 SING N N 29 HNY CAA H11 SING N N 30 HNY CAA H12 SING N N 31 HNY CAA H13 SING N N 32 HNY NAL H14 SING N N 33 # # 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 HNY SMILES ACDLabs 12.01 "O=C(O)C=1NC(=CC(C=1O)=O)c2c(cccc2)CC" HNY InChI InChI 1.03 "InChI=1S/C14H13NO4/c1-2-8-5-3-4-6-9(8)10-7-11(16)13(17)12(15-10)14(18)19/h3-7,17H,2H2,1H3,(H,15,16)(H,18,19)" HNY InChIKey InChI 1.03 ZVOTZBNDSAQIRQ-UHFFFAOYSA-N HNY SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O" HNY SMILES CACTVS 3.385 "CCc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O" HNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O" HNY SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1C2=CC(=O)C(=C(N2)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 HNY "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid" HNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(2-ethylphenyl)-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 HNY "Create component" 2018-07-16 RCSB HNY "Initial release" 2019-07-17 RCSB ##