data_HOG # _chem_comp.id HOG _chem_comp.name "6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 N O6" _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 275.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOG _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 6E3M _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 HOG OAA O1 O 0 1 N N N -24.386 21.659 18.232 -5.881 0.124 0.003 OAA HOG 1 HOG CAM C1 C 0 1 N N N -23.725 21.680 17.171 -4.642 0.651 -0.003 CAM HOG 2 HOG OAC O2 O 0 1 N N N -24.263 22.030 16.083 -4.495 1.857 -0.008 OAC HOG 3 HOG CAP C2 C 0 1 Y N N -22.382 21.312 17.183 -3.461 -0.237 -0.002 CAP HOG 4 HOG CAK C3 C 0 1 Y N N -21.986 20.297 16.317 -2.178 0.307 -0.002 CAK HOG 5 HOG CAH C4 C 0 1 Y N N -21.451 21.946 18.023 -3.628 -1.624 0.004 CAH HOG 6 HOG CAG C5 C 0 1 Y N N -20.111 21.556 17.985 -2.526 -2.456 0.005 CAG HOG 7 HOG CAI C6 C 0 1 Y N N -19.721 20.536 17.111 -1.252 -1.923 -0.001 CAI HOG 8 HOG CAQ C7 C 0 1 Y N N -20.665 19.870 16.307 -1.070 -0.538 -0.001 CAQ HOG 9 HOG CAR C8 C 0 1 N N N -20.217 18.913 15.400 0.295 0.030 -0.002 CAR HOG 10 HOG CAJ C9 C 0 1 N N N -20.800 18.916 14.127 0.458 1.398 0.002 CAJ HOG 11 HOG NAL N1 N 0 1 N N N -19.177 18.086 15.677 1.365 -0.808 -0.002 NAL HOG 12 HOG CAT C10 C 0 1 N N N -18.666 17.220 14.776 2.654 -0.334 -0.002 CAT HOG 13 HOG CAN C11 C 0 1 N N N -17.600 16.397 15.220 3.781 -1.283 -0.001 CAN HOG 14 HOG OAD O3 O 0 1 N N N -17.409 16.232 16.435 5.048 -0.823 -0.001 OAD HOG 15 HOG OAB O4 O 0 1 N N N -16.834 15.787 14.450 3.569 -2.479 -0.000 OAB HOG 16 HOG CAS C12 C 0 1 N N N -19.257 17.219 13.489 2.898 1.011 -0.003 CAS HOG 17 HOG OAF O5 O 0 1 N N N -18.815 16.394 12.527 4.170 1.481 -0.004 OAF HOG 18 HOG CAO C13 C 0 1 N N N -20.327 18.049 13.164 1.757 1.938 0.008 CAO HOG 19 HOG OAE O6 O 0 1 N N N -20.884 18.011 11.912 1.933 3.147 0.007 OAE HOG 20 HOG H1 H1 H 0 1 N N N -25.278 21.933 18.055 -6.623 0.745 0.002 H1 HOG 21 HOG H2 H2 H 0 1 N N N -22.706 19.842 15.653 -2.043 1.378 -0.003 H2 HOG 22 HOG H3 H3 H 0 1 N N N -21.770 22.730 18.694 -4.622 -2.047 0.009 H3 HOG 23 HOG H4 H4 H 0 1 N N N -19.384 22.036 18.623 -2.661 -3.527 0.010 H4 HOG 24 HOG H5 H5 H 0 1 N N N -18.680 20.255 17.052 -0.394 -2.580 -0.000 H5 HOG 25 HOG H6 H6 H 0 1 N N N -21.612 19.591 13.901 -0.403 2.050 0.002 H6 HOG 26 HOG H7 H7 H 0 1 N N N -16.677 15.641 16.563 5.755 -1.484 -0.001 H7 HOG 27 HOG H8 H8 H 0 1 N N N -19.331 16.520 11.740 4.232 2.446 -0.004 H8 HOG 28 HOG H10 H10 H 0 1 N N N -18.771 18.120 16.590 1.215 -1.766 -0.001 H10 HOG 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 HOG OAE CAO DOUB N N 1 HOG OAF CAS SING N N 2 HOG CAO CAS SING N N 3 HOG CAO CAJ SING N N 4 HOG CAS CAT DOUB N N 5 HOG CAJ CAR DOUB N N 6 HOG OAB CAN DOUB N N 7 HOG CAT CAN SING N N 8 HOG CAT NAL SING N N 9 HOG CAN OAD SING N N 10 HOG CAR NAL SING N N 11 HOG CAR CAQ SING N N 12 HOG OAC CAM DOUB N N 13 HOG CAQ CAK DOUB Y N 14 HOG CAQ CAI SING Y N 15 HOG CAK CAP SING Y N 16 HOG CAI CAG DOUB Y N 17 HOG CAM CAP SING N N 18 HOG CAM OAA SING N N 19 HOG CAP CAH DOUB Y N 20 HOG CAG CAH SING Y N 21 HOG OAA H1 SING N N 22 HOG CAK H2 SING N N 23 HOG CAH H3 SING N N 24 HOG CAG H4 SING N N 25 HOG CAI H5 SING N N 26 HOG CAJ H6 SING N N 27 HOG OAD H7 SING N N 28 HOG OAF H8 SING N N 29 HOG NAL H10 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 HOG SMILES ACDLabs 12.01 "OC(c1cccc(c1)C=2NC(C(O)=O)=C(O)C(C=2)=O)=O" HOG InChI InChI 1.03 "InChI=1S/C13H9NO6/c15-9-5-8(14-10(11(9)16)13(19)20)6-2-1-3-7(4-6)12(17)18/h1-5,16H,(H,14,15)(H,17,18)(H,19,20)" HOG InChIKey InChI 1.03 CHARUKBQSGEOIG-UHFFFAOYSA-N HOG SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)C2=CC(=O)C(=C(N2)C(O)=O)O" HOG SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)C2=CC(=O)C(=C(N2)C(O)=O)O" HOG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C2=CC(=O)C(=C(N2)C(=O)O)O" HOG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C2=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 HOG "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid" HOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(3-carboxyphenyl)-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 HOG "Create component" 2018-07-16 RCSB HOG "Initial release" 2019-07-17 RCSB ##