data_HRJ # _chem_comp.id HRJ _chem_comp.name "3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-18 _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 329.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRJ _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 6E4C _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 HRJ OAB O1 O 0 1 N N N -17.393 16.171 14.534 3.909 2.714 -0.823 OAB HRJ 1 HRJ CAO C1 C 0 1 N N N -18.387 16.456 15.248 4.453 1.658 -0.568 CAO HRJ 2 HRJ OAE O2 O 0 1 N N N -18.304 16.417 16.473 5.798 1.574 -0.568 OAE HRJ 3 HRJ CAV C2 C 0 1 N N N -19.573 16.957 14.767 3.641 0.469 -0.251 CAV HRJ 4 HRJ NAL N1 N 0 1 N N N -20.578 17.115 15.728 2.272 0.561 -0.246 NAL HRJ 5 HRJ CAT C3 C 0 1 N N N -19.808 17.285 13.447 4.258 -0.719 0.030 CAT HRJ 6 HRJ OAF O3 O 0 1 N N N -18.842 17.086 12.553 5.610 -0.813 0.020 OAF HRJ 7 HRJ CAW C4 C 0 1 N N N -21.028 17.826 13.055 3.427 -1.891 0.342 CAW HRJ 8 HRJ OAC O4 O 0 1 N N N -21.288 18.155 11.883 3.940 -2.970 0.599 OAC HRJ 9 HRJ CAJ C5 C 0 1 N N N -22.004 17.984 14.046 2.029 -1.739 0.339 CAJ HRJ 10 HRJ CAR C6 C 0 1 N N N -21.818 17.603 15.382 1.483 -0.509 0.040 CAR HRJ 11 HRJ CAU C7 C 0 1 Y N N -22.903 17.853 16.266 0.015 -0.348 0.036 CAU HRJ 12 HRJ CAP C8 C 0 1 Y N N -24.159 17.287 16.016 -0.585 0.617 0.849 CAP HRJ 13 HRJ CAA C9 C 0 1 N N N -24.383 16.366 14.949 0.267 1.494 1.730 CAA HRJ 14 HRJ CAI C10 C 0 1 Y N N -25.243 17.612 16.821 -1.953 0.766 0.845 CAI HRJ 15 HRJ CAH C11 C 0 1 Y N N -22.783 18.750 17.331 -0.775 -1.158 -0.784 CAH HRJ 16 HRJ CAG C12 C 0 1 Y N N -23.883 19.061 18.150 -2.143 -1.007 -0.787 CAG HRJ 17 HRJ CAQ C13 C 0 1 Y N N -25.141 18.487 17.913 -2.742 -0.047 0.030 CAQ HRJ 18 HRJ CAS C14 C 0 1 N N N -26.255 18.783 18.648 -4.214 0.114 0.026 CAS HRJ 19 HRJ NAK N2 N 0 1 N N N -26.305 19.238 19.909 -4.900 0.966 0.727 NAK HRJ 20 HRJ OAN O5 O 0 1 N N N -27.883 19.425 20.170 -6.087 0.864 0.513 OAN HRJ 21 HRJ CAX C15 C 0 1 N N N -28.457 19.091 19.033 -6.330 -0.103 -0.386 CAX HRJ 22 HRJ OAD O6 O 0 1 N N N -29.684 19.112 18.820 -7.416 -0.449 -0.810 OAD HRJ 23 HRJ NAM N3 N 0 1 N N N -27.521 18.728 18.133 -5.122 -0.612 -0.731 NAM HRJ 24 HRJ H1 H1 H 0 1 N N N -17.426 16.155 16.723 6.288 2.381 -0.778 H1 HRJ 25 HRJ H2 H2 H 0 1 N N N -18.080 16.718 12.986 5.944 -1.696 0.232 H2 HRJ 26 HRJ H3 H3 H 0 1 N N N -22.950 18.423 13.766 1.388 -2.579 0.564 H3 HRJ 27 HRJ H5 H5 H 0 1 N N N -24.209 15.340 15.307 0.483 2.429 1.212 H5 HRJ 28 HRJ H6 H6 H 0 1 N N N -25.420 16.460 14.595 -0.268 1.707 2.656 H6 HRJ 29 HRJ H7 H7 H 0 1 N N N -23.692 16.588 14.122 1.201 0.982 1.960 H7 HRJ 30 HRJ H8 H8 H 0 1 N N N -26.204 17.173 16.597 -2.417 1.512 1.474 H8 HRJ 31 HRJ H9 H9 H 0 1 N N N -21.828 19.213 17.529 -0.312 -1.901 -1.416 H9 HRJ 32 HRJ H10 H10 H 0 1 N N N -23.758 19.750 18.972 -2.754 -1.633 -1.422 H10 HRJ 33 HRJ H11 H11 H 0 1 N N N -27.729 18.450 17.195 -4.936 -1.324 -1.362 H11 HRJ 34 HRJ H12 H12 H 0 1 N N N -20.393 16.870 16.680 1.856 1.412 -0.453 H12 HRJ 35 # # 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 HRJ OAC CAW DOUB N N 1 HRJ OAF CAT SING N N 2 HRJ CAW CAT SING N N 3 HRJ CAW CAJ SING N N 4 HRJ CAT CAV DOUB N N 5 HRJ CAJ CAR DOUB N N 6 HRJ OAB CAO DOUB N N 7 HRJ CAV CAO SING N N 8 HRJ CAV NAL SING N N 9 HRJ CAA CAP SING N N 10 HRJ CAO OAE SING N N 11 HRJ CAR NAL SING N N 12 HRJ CAR CAU SING N N 13 HRJ CAP CAU DOUB Y N 14 HRJ CAP CAI SING Y N 15 HRJ CAU CAH SING Y N 16 HRJ CAI CAQ DOUB Y N 17 HRJ CAH CAG DOUB Y N 18 HRJ CAQ CAG SING Y N 19 HRJ CAQ CAS SING N N 20 HRJ NAM CAS SING N N 21 HRJ NAM CAX SING N N 22 HRJ CAS NAK DOUB N N 23 HRJ OAD CAX DOUB N N 24 HRJ CAX OAN SING N N 25 HRJ NAK OAN SING N N 26 HRJ OAE H1 SING N N 27 HRJ OAF H2 SING N N 28 HRJ CAJ H3 SING N N 29 HRJ CAA H5 SING N N 30 HRJ CAA H6 SING N N 31 HRJ CAA H7 SING N N 32 HRJ CAI H8 SING N N 33 HRJ CAH H9 SING N N 34 HRJ CAG H10 SING N N 35 HRJ NAM H11 SING N N 36 HRJ NAL H12 SING N N 37 # # 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 HRJ SMILES ACDLabs 12.01 "O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)C3=NOC(=O)N3" HRJ InChI InChI 1.03 "InChI=1S/C15H11N3O6/c1-6-4-7(13-17-15(23)24-18-13)2-3-8(6)9-5-10(19)12(20)11(16-9)14(21)22/h2-5,20H,1H3,(H,16,19)(H,21,22)(H,17,18,23)" HRJ InChIKey InChI 1.03 LUIZNWALJWPSKU-UHFFFAOYSA-N HRJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)C3=NOC(=O)N3" HRJ SMILES CACTVS 3.385 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)C3=NOC(=O)N3" HRJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)C3=NOC(=O)N3" HRJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)C3=NOC(=O)N3" # # 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 HRJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid" HRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-methyl-4-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]-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 HRJ "Create component" 2018-07-18 RCSB HRJ "Initial release" 2019-07-17 RCSB ##