data_HWJ # _chem_comp.id HWJ _chem_comp.name "3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N5 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 313.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWJ _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 6E6W _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 HWJ OAV O1 O 0 1 N N N -17.351 16.053 134.611 3.525 2.747 -0.738 OAV HWJ 1 HWJ CAU C1 C 0 1 N N N -18.407 16.350 135.241 4.073 1.690 -0.493 CAU HWJ 2 HWJ OAW O2 O 0 1 N N N -18.394 16.399 136.460 5.418 1.618 -0.470 OAW HWJ 3 HWJ CAR C2 C 0 1 N N N -19.564 16.847 134.679 3.266 0.489 -0.215 CAR HWJ 4 HWJ NAQ N1 N 0 1 N N N -20.571 17.069 135.616 1.896 0.570 -0.233 NAQ HWJ 5 HWJ CAS C3 C 0 1 N N N -19.772 17.178 133.340 3.887 -0.698 0.055 CAS HWJ 6 HWJ OAT O3 O 0 1 N N N -18.815 16.966 132.439 5.240 -0.781 0.069 OAT HWJ 7 HWJ CAO C4 C 0 1 N N N -20.963 17.745 132.902 3.061 -1.883 0.329 CAO HWJ 8 HWJ OAP O4 O 0 1 N N N -21.184 18.054 131.714 3.578 -2.964 0.575 OAP HWJ 9 HWJ CAN C5 C 0 1 N N N -21.953 17.959 133.860 1.662 -1.743 0.303 CAN HWJ 10 HWJ CAM C6 C 0 1 N N N -21.772 17.608 135.197 1.111 -0.512 0.017 CAM HWJ 11 HWJ CAL C7 C 0 1 Y N N -22.826 17.856 136.069 -0.358 -0.364 -0.011 CAL HWJ 12 HWJ CAH C8 C 0 1 Y N N -24.078 17.201 135.901 -0.981 0.580 0.809 CAH HWJ 13 HWJ CAI C9 C 0 1 N N N -24.358 16.243 134.889 -0.154 1.448 1.722 CAI HWJ 14 HWJ CAG C10 C 0 1 Y N N -25.119 17.516 136.749 -2.351 0.717 0.782 CAG HWJ 15 HWJ CAK C11 C 0 1 Y N N -22.636 18.802 137.080 -1.125 -1.164 -0.862 CAK HWJ 16 HWJ CAJ C12 C 0 1 Y N N -23.693 19.096 137.940 -2.494 -1.026 -0.888 CAJ HWJ 17 HWJ CAF C13 C 0 1 Y N N -24.933 18.442 137.772 -3.117 -0.087 -0.064 CAF HWJ 18 HWJ CAE C14 C 0 1 Y N N -25.976 18.713 138.535 -4.589 0.061 -0.091 CAE HWJ 19 HWJ NAD N2 N 0 1 Y N N -27.244 18.465 138.158 -5.461 -0.645 -0.849 NAD HWJ 20 HWJ NAA N3 N 0 1 Y N N -27.952 18.877 139.045 -6.643 -0.207 -0.573 NAA HWJ 21 HWJ NAB N4 N 0 1 Y N N -27.171 19.403 140.019 -6.549 0.726 0.308 NAB HWJ 22 HWJ NAC N5 N 0 1 Y N N -25.949 19.321 139.720 -5.313 0.904 0.622 NAC HWJ 23 HWJ H1 H1 H 0 1 N N N -17.523 16.190 136.777 5.905 2.433 -0.655 H1 HWJ 24 HWJ H2 H2 H 0 1 N N N -19.116 17.250 131.584 5.578 -1.665 0.270 H2 HWJ 25 HWJ H3 H3 H 0 1 N N N -22.887 18.410 133.558 1.025 -2.593 0.500 H3 HWJ 26 HWJ H5 H5 H 0 1 N N N -24.130 15.235 135.265 0.062 2.394 1.226 H5 HWJ 27 HWJ H6 H6 H 0 1 N N N -25.422 16.300 134.614 -0.708 1.638 2.642 H6 HWJ 28 HWJ H7 H7 H 0 1 N N N -23.739 16.453 134.004 0.780 0.939 1.959 H7 HWJ 29 HWJ H8 H8 H 0 1 N N N -26.081 17.043 136.619 -2.833 1.447 1.416 H8 HWJ 30 HWJ H9 H9 H 0 1 N N N -21.684 19.298 137.193 -0.644 -1.891 -1.500 H9 HWJ 31 HWJ H10 H10 H 0 1 N N N -23.564 19.820 138.731 -3.087 -1.645 -1.545 H10 HWJ 32 HWJ H11 H11 H 0 1 N N N -27.541 18.026 137.310 -5.240 -1.347 -1.481 H11 HWJ 33 HWJ H12 H12 H 0 1 N N N -20.426 16.841 136.579 1.476 1.421 -0.431 H12 HWJ 34 # # 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 HWJ OAP CAO DOUB N N 1 HWJ OAT CAS SING N N 2 HWJ CAO CAS SING N N 3 HWJ CAO CAN SING N N 4 HWJ CAS CAR DOUB N N 5 HWJ CAN CAM DOUB N N 6 HWJ OAV CAU DOUB N N 7 HWJ CAR CAU SING N N 8 HWJ CAR NAQ SING N N 9 HWJ CAI CAH SING N N 10 HWJ CAM NAQ SING N N 11 HWJ CAM CAL SING N N 12 HWJ CAU OAW SING N N 13 HWJ CAH CAL DOUB Y N 14 HWJ CAH CAG SING Y N 15 HWJ CAL CAK SING Y N 16 HWJ CAG CAF DOUB Y N 17 HWJ CAK CAJ DOUB Y N 18 HWJ CAF CAJ SING Y N 19 HWJ CAF CAE SING N N 20 HWJ NAD CAE SING Y N 21 HWJ NAD NAA SING Y N 22 HWJ CAE NAC DOUB Y N 23 HWJ NAA NAB DOUB Y N 24 HWJ NAC NAB SING Y N 25 HWJ OAW H1 SING N N 26 HWJ OAT H2 SING N N 27 HWJ CAN H3 SING N N 28 HWJ CAI H5 SING N N 29 HWJ CAI H6 SING N N 30 HWJ CAI H7 SING N N 31 HWJ CAG H8 SING N N 32 HWJ CAK H9 SING N N 33 HWJ CAJ H10 SING N N 34 HWJ NAD H11 SING N N 35 HWJ NAQ H12 SING N N 36 # # 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 HWJ SMILES ACDLabs 12.01 "O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnnn3" HWJ InChI InChI 1.03 "InChI=1S/C14H11N5O4/c1-6-4-7(13-16-18-19-17-13)2-3-8(6)9-5-10(20)12(21)11(15-9)14(22)23/h2-5,21H,1H3,(H,15,20)(H,22,23)(H,16,17,18,19)" HWJ InChIKey InChI 1.03 XJHIKUWFTOCIRC-UHFFFAOYSA-N HWJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)c3[nH]nnn3" HWJ SMILES CACTVS 3.385 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(O)=O)O)c3[nH]nnn3" HWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)c3[nH]nnn3" HWJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C2=CC(=O)C(=C(N2)C(=O)O)O)c3[nH]nnn3" # # 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 HWJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid" HWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-methyl-4-(1~{H}-1,2,3,4-tetrazol-5-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 HWJ "Create component" 2018-07-26 RCSB HWJ "Initial release" 2019-07-31 RCSB ##