data_HWM # _chem_comp.id HWM _chem_comp.name "5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N5 O2" _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 269.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWM _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 6E6X _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 HWM NAD N1 N 0 1 Y N N -26.482 19.167 140.347 -4.688 0.197 1.082 NAD HWM 1 HWM NAA N2 N 0 1 Y N N -27.740 19.374 140.718 -5.998 0.222 0.572 NAA HWM 2 HWM NAB N3 N 0 1 Y N N -28.550 19.093 139.731 -5.900 0.162 -0.712 NAB HWM 3 HWM NAC N4 N 0 1 Y N N -27.873 18.723 138.689 -4.667 0.100 -1.065 NAC HWM 4 HWM CAE C1 C 0 1 Y N N -26.579 18.781 139.061 -3.883 0.124 -0.007 CAE HWM 5 HWM CAF C2 C 0 1 Y N N -25.534 18.425 138.294 -2.405 0.071 -0.007 CAF HWM 6 HWM CAI C3 C 0 1 Y N N -24.206 18.762 138.621 -1.708 -0.013 -1.213 CAI HWM 7 HWM CAJ C4 C 0 1 Y N N -23.157 18.314 137.799 -0.331 -0.062 -1.209 CAJ HWM 8 HWM CAG C5 C 0 1 Y N N -25.746 17.616 137.176 -1.704 0.111 1.200 CAG HWM 9 HWM CAH C6 C 0 1 Y N N -24.692 17.167 136.382 -0.327 0.067 1.197 CAH HWM 10 HWM CAK C7 C 0 1 Y N N -23.394 17.492 136.689 0.364 -0.029 -0.006 CAK HWM 11 HWM NAL N5 N 0 1 N N N -22.348 17.140 135.913 1.762 -0.073 -0.006 NAL HWM 12 HWM CAM C8 C 0 1 N N N -22.293 17.823 134.712 2.465 1.092 -0.033 CAM HWM 13 HWM CAN C9 C 0 1 N N N -21.264 17.581 133.838 3.819 1.080 -0.028 CAN HWM 14 HWM OAO O1 O 0 1 N N N -21.242 18.176 132.616 4.518 2.247 -0.056 OAO HWM 15 HWM CAS C10 C 0 1 N N N -20.215 16.704 134.148 4.499 -0.164 0.006 CAS HWM 16 HWM OAT O2 O 0 1 N N N -19.277 16.550 133.340 5.722 -0.206 0.012 OAT HWM 17 HWM CAR C11 C 0 1 N N N -20.279 16.036 135.375 3.737 -1.354 0.034 CAR HWM 18 HWM CAQ C12 C 0 1 N N N -21.346 16.257 136.248 2.388 -1.276 0.027 CAQ HWM 19 HWM CAP C13 C 0 1 N N N -21.368 15.563 137.465 1.570 -2.541 0.064 CAP HWM 20 HWM H1 H1 H 0 1 N N N -25.653 19.273 140.896 -4.418 0.229 2.013 H1 HWM 21 HWM H2 H2 H 0 1 N N N -23.995 19.359 139.496 -2.247 -0.040 -2.148 H2 HWM 22 HWM H3 H3 H 0 1 N N N -22.144 18.610 138.029 0.209 -0.128 -2.142 H3 HWM 23 HWM H4 H4 H 0 1 N N N -26.755 17.330 136.919 -2.241 0.176 2.135 H4 HWM 24 HWM H5 H5 H 0 1 N N N -24.899 16.556 135.515 0.216 0.093 2.130 H5 HWM 25 HWM H6 H6 H 0 1 N N N -23.057 18.544 134.463 1.938 2.035 -0.060 H6 HWM 26 HWM H7 H7 H 0 1 N N N -20.461 17.907 132.146 5.478 2.131 -0.049 H7 HWM 27 HWM H8 H8 H 0 1 N N N -19.497 15.344 135.649 4.229 -2.315 0.061 H8 HWM 28 HWM H9 H9 H 0 1 N N N -22.266 15.846 138.033 1.294 -2.825 -0.952 H9 HWM 29 HWM H10 H10 H 0 1 N N N -21.384 14.481 137.269 2.156 -3.341 0.517 H10 HWM 30 HWM H11 H11 H 0 1 N N N -20.470 15.817 138.048 0.667 -2.374 0.652 H11 HWM 31 # # 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 HWM OAO CAN SING N N 1 HWM OAT CAS DOUB N N 2 HWM CAN CAS SING N N 3 HWM CAN CAM DOUB N N 4 HWM CAS CAR SING N N 5 HWM CAM NAL SING N N 6 HWM CAR CAQ DOUB N N 7 HWM NAL CAQ SING N N 8 HWM NAL CAK SING N N 9 HWM CAQ CAP SING N N 10 HWM CAH CAK DOUB Y N 11 HWM CAH CAG SING Y N 12 HWM CAK CAJ SING Y N 13 HWM CAG CAF DOUB Y N 14 HWM CAJ CAI DOUB Y N 15 HWM CAF CAI SING Y N 16 HWM CAF CAE SING N N 17 HWM NAC CAE DOUB Y N 18 HWM NAC NAB SING Y N 19 HWM CAE NAD SING Y N 20 HWM NAB NAA DOUB Y N 21 HWM NAD NAA SING Y N 22 HWM NAD H1 SING N N 23 HWM CAI H2 SING N N 24 HWM CAJ H3 SING N N 25 HWM CAG H4 SING N N 26 HWM CAH H5 SING N N 27 HWM CAM H6 SING N N 28 HWM OAO H7 SING N N 29 HWM CAR H8 SING N N 30 HWM CAP H9 SING N N 31 HWM CAP H10 SING N N 32 HWM CAP H11 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 HWM SMILES ACDLabs 12.01 "n1nnnc1c2ccc(cc2)N3C(=CC(C(=C3)O)=O)C" HWM InChI InChI 1.03 "InChI=1S/C13H11N5O2/c1-8-6-11(19)12(20)7-18(8)10-4-2-9(3-5-10)13-14-16-17-15-13/h2-7,20H,1H3,(H,14,15,16,17)" HWM InChIKey InChI 1.03 OLTCPYAKGLAHBM-UHFFFAOYSA-N HWM SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O" HWM SMILES CACTVS 3.385 "CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O" HWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O" HWM SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)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 HWM "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one" HWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-5-oxidanyl-1-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]pyridin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HWM "Create component" 2018-07-26 RCSB HWM "Initial release" 2019-07-31 RCSB ##