data_ZAR # _chem_comp.id ZAR _chem_comp.name "6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 F2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 268.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZAR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1MKD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZAR O1 O1 O 0 1 N N N 44.241 5.307 116.097 -0.474 0.086 5.908 O1 ZAR 1 ZAR C2 C2 C 0 1 Y N N 44.340 5.575 117.281 -0.416 0.036 4.690 C2 ZAR 2 ZAR N3 N3 N 0 1 Y N N 44.420 4.556 118.230 0.568 0.676 4.032 N3 ZAR 3 ZAR N4 N4 N 0 1 Y N N 44.535 4.871 119.595 0.658 0.643 2.751 N4 ZAR 4 ZAR C5 C5 C 0 1 Y N N 44.575 6.082 120.054 -0.200 -0.010 2.005 C5 ZAR 5 ZAR C6 C6 C 0 1 Y N N 44.491 7.221 119.052 -1.275 -0.710 2.601 C6 ZAR 6 ZAR C7 C7 C 0 1 Y N N 44.377 7.008 117.721 -1.382 -0.691 3.960 C7 ZAR 7 ZAR C8 C8 C 0 1 Y N N 44.691 6.246 121.406 -0.045 -0.011 0.530 C8 ZAR 8 ZAR C9 C9 C 0 1 Y N N 44.753 5.107 122.286 1.222 -0.116 -0.039 C9 ZAR 9 ZAR C10 C10 C 0 1 Y N N 44.875 5.254 123.705 1.362 -0.117 -1.415 C10 ZAR 10 ZAR C11 C11 C 0 1 Y N N 44.938 6.561 124.282 0.237 -0.009 -2.228 C11 ZAR 11 ZAR C12 C12 C 0 1 Y N N 44.877 7.701 123.413 -1.024 0.088 -1.661 C12 ZAR 12 ZAR C13 C13 C 0 1 Y N N 44.753 7.540 122.014 -1.168 0.091 -0.289 C13 ZAR 13 ZAR C14 C14 C 0 1 N N N 45.166 7.787 126.507 -0.939 0.099 -4.130 C14 ZAR 14 ZAR O15 O15 O 0 1 N N N 45.064 6.648 125.651 0.375 -0.010 -3.581 O15 ZAR 15 ZAR F16 F16 F 0 1 N N N 46.311 8.522 126.197 -1.713 -0.987 -3.709 F16 ZAR 16 ZAR F17 F17 F 0 1 N N N 44.077 8.630 126.389 -1.529 1.289 -3.693 F17 ZAR 17 ZAR O18 O18 O 0 1 N N N 44.934 4.179 124.549 2.598 -0.218 -1.973 O18 ZAR 18 ZAR C19 C19 C 0 1 N N N 44.891 2.796 124.210 3.532 -0.306 -0.895 C19 ZAR 19 ZAR HN3 HN3 H 0 1 N N N 44.395 3.583 117.926 1.229 1.174 4.538 HN3 ZAR 20 ZAR H6 H6 H 0 1 N N N 44.515 8.293 119.313 -1.987 -1.251 1.997 H6 ZAR 21 ZAR H7 H7 H 0 1 N N N 44.321 7.898 117.071 -2.182 -1.213 4.463 H7 ZAR 22 ZAR H9 H9 H 0 1 N N N 44.706 4.091 121.860 2.094 -0.196 0.593 H9 ZAR 23 ZAR H12 H12 H 0 1 N N N 44.926 8.722 123.829 -1.895 0.168 -2.295 H12 ZAR 24 ZAR H13 H13 H 0 1 N N N 44.704 8.444 121.383 -2.151 0.171 0.149 H13 ZAR 25 ZAR H14 H14 H 0 1 N N N 45.211 7.397 127.551 -0.879 0.102 -5.219 H14 ZAR 26 ZAR H191 1H19 H 0 0 N N N 45.707 2.641 123.466 4.542 -0.389 -1.295 H191 ZAR 27 ZAR H192 2H19 H 0 0 N N N 44.939 1.920 124.898 3.459 0.588 -0.277 H192 ZAR 28 ZAR H193 3H19 H 0 0 N N N 43.960 2.660 123.611 3.307 -1.185 -0.290 H193 ZAR 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 ZAR O1 C2 DOUB N N 1 ZAR C2 N3 SING Y N 2 ZAR C2 C7 SING Y N 3 ZAR N3 N4 SING Y N 4 ZAR N3 HN3 SING N N 5 ZAR N4 C5 DOUB Y N 6 ZAR C5 C6 SING Y N 7 ZAR C5 C8 SING Y N 8 ZAR C6 C7 DOUB Y N 9 ZAR C6 H6 SING N N 10 ZAR C7 H7 SING N N 11 ZAR C8 C9 DOUB Y N 12 ZAR C8 C13 SING Y N 13 ZAR C9 C10 SING Y N 14 ZAR C9 H9 SING N N 15 ZAR C10 C11 DOUB Y N 16 ZAR C10 O18 SING N N 17 ZAR C11 C12 SING Y N 18 ZAR C11 O15 SING N N 19 ZAR C12 C13 DOUB Y N 20 ZAR C12 H12 SING N N 21 ZAR C13 H13 SING N N 22 ZAR C14 O15 SING N N 23 ZAR C14 F16 SING N N 24 ZAR C14 F17 SING N N 25 ZAR C14 H14 SING N N 26 ZAR O18 C19 SING N N 27 ZAR C19 H191 SING N N 28 ZAR C19 H192 SING N N 29 ZAR C19 H193 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 ZAR SMILES ACDLabs 10.04 "O=C1C=CC(=NN1)c2cc(OC)c(OC(F)F)cc2" ZAR SMILES_CANONICAL CACTVS 3.341 "COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2" ZAR SMILES CACTVS 3.341 "COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2" ZAR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2" ZAR SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2" ZAR InChI InChI 1.03 "InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)" ZAR InChIKey InChI 1.03 HJMQDJPMQIHLPB-UHFFFAOYSA-N # 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 ZAR "SYSTEMATIC NAME" ACDLabs 10.04 "6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one" ZAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-(difluoromethoxy)-3-methoxy-phenyl]-2H-pyridazin-3-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 ZAR "Create component" 2002-08-30 EBI ZAR "Modify aromatic_flag" 2011-06-04 RCSB ZAR "Modify descriptor" 2011-06-04 RCSB #