data_HNS # _chem_comp.id HNS _chem_comp.name "3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 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 245.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNS _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 6E3N _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 HNS OAB O1 O 0 1 N N N -16.980 15.575 133.856 2.130 -2.690 0.576 OAB HNS 1 HNS CAL C1 C 0 1 N N N -17.944 15.740 134.630 2.600 -1.591 0.355 CAL HNS 2 HNS OAD O2 O 0 1 N N N -17.836 15.326 135.820 3.936 -1.432 0.281 OAD HNS 3 HNS CAQ C2 C 0 1 N N N -19.113 16.372 134.166 1.708 -0.434 0.163 CAQ HNS 4 HNS NAK N1 N 0 1 N N N -20.111 16.672 135.114 0.348 -0.603 0.234 NAK HNS 5 HNS CAO C3 C 0 1 N N N -19.349 16.726 132.811 2.242 0.801 -0.080 CAO HNS 6 HNS OAE O3 O 0 1 N N N -18.400 16.441 131.858 3.586 0.971 -0.146 OAE HNS 7 HNS CAR C4 C 0 1 N N N -20.551 17.366 132.407 1.333 1.941 -0.268 CAR HNS 8 HNS OAC O4 O 0 1 N N N -20.803 17.695 131.239 1.770 3.061 -0.487 OAC HNS 9 HNS CAJ C5 C 0 1 N N N -21.512 17.643 133.376 -0.053 1.710 -0.190 CAJ HNS 10 HNS CAN C6 C 0 1 N N N -21.307 17.297 134.719 -0.512 0.436 0.063 CAN HNS 11 HNS CAP C7 C 0 1 Y N N -22.296 17.580 135.663 -1.968 0.192 0.144 CAP HNS 12 HNS CAI C8 C 0 1 Y N N -22.057 18.543 136.648 -2.748 0.905 1.057 CAI HNS 13 HNS CAG C9 C 0 1 Y N N -23.032 18.866 137.601 -4.106 0.673 1.128 CAG HNS 14 HNS CAF C10 C 0 1 Y N N -24.253 18.204 137.577 -4.695 -0.264 0.297 CAF HNS 15 HNS CAH C11 C 0 1 Y N N -24.480 17.238 136.598 -3.928 -0.973 -0.609 CAH HNS 16 HNS CAM C12 C 0 1 Y N N -23.524 16.922 135.637 -2.570 -0.746 -0.695 CAM HNS 17 HNS CAA C13 C 0 1 N N N -23.854 15.948 134.692 -1.737 -1.515 -1.688 CAA HNS 18 HNS H1 H1 H 0 1 N N N -16.981 14.929 135.941 4.480 -2.221 0.410 H1 HNS 19 HNS H2 H2 H 0 1 N N N -19.968 16.439 136.076 -0.009 -1.487 0.410 H2 HNS 20 HNS H3 H3 H 0 1 N N N -17.636 16.060 132.275 3.858 1.882 -0.321 H3 HNS 21 HNS H4 H4 H 0 1 N N N -22.431 18.133 133.088 -0.749 2.524 -0.323 H4 HNS 22 HNS H5 H5 H 0 1 N N N -21.103 19.048 136.675 -2.289 1.635 1.707 H5 HNS 23 HNS H6 H6 H 0 1 N N N -22.836 19.622 138.347 -4.710 1.223 1.834 H6 HNS 24 HNS H7 H7 H 0 1 N N N -25.015 18.434 138.306 -5.759 -0.442 0.357 H7 HNS 25 HNS H8 H8 H 0 1 N N N -25.427 16.719 136.585 -4.394 -1.703 -1.255 H8 HNS 26 HNS H9 H9 H 0 1 N N N -23.558 14.957 135.067 -1.440 -2.469 -1.252 H9 HNS 27 HNS H10 H10 H 0 1 N N N -24.939 15.964 134.513 -2.320 -1.694 -2.591 H10 HNS 28 HNS H11 H11 H 0 1 N N N -23.324 16.156 133.751 -0.846 -0.939 -1.939 H11 HNS 29 # # 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 HNS OAC CAR DOUB N N 1 HNS OAE CAO SING N N 2 HNS CAR CAO SING N N 3 HNS CAR CAJ SING N N 4 HNS CAO CAQ DOUB N N 5 HNS CAJ CAN DOUB N N 6 HNS OAB CAL DOUB N N 7 HNS CAQ CAL SING N N 8 HNS CAQ NAK SING N N 9 HNS CAL OAD SING N N 10 HNS CAA CAM SING N N 11 HNS CAN NAK SING N N 12 HNS CAN CAP SING N N 13 HNS CAM CAP DOUB Y N 14 HNS CAM CAH SING Y N 15 HNS CAP CAI SING Y N 16 HNS CAH CAF DOUB Y N 17 HNS CAI CAG DOUB Y N 18 HNS CAF CAG SING Y N 19 HNS OAD H1 SING N N 20 HNS NAK H2 SING N N 21 HNS OAE H3 SING N N 22 HNS CAJ H4 SING N N 23 HNS CAI H5 SING N N 24 HNS CAG H6 SING N N 25 HNS CAF H7 SING N N 26 HNS CAH H8 SING N N 27 HNS CAA H9 SING N N 28 HNS CAA H10 SING N N 29 HNS CAA H11 SING N N 30 # # 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 HNS SMILES ACDLabs 12.01 "O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C" HNS InChI InChI 1.03 "InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)" HNS InChIKey InChI 1.03 XRLUBEBGQPTVFH-UHFFFAOYSA-N HNS SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O" HNS SMILES CACTVS 3.385 "Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O" HNS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O" HNS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1C2=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 HNS "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid" HNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(2-methylphenyl)-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 HNS "Create component" 2018-07-16 RCSB HNS "Initial release" 2019-07-17 RCSB ##