data_89J # _chem_comp.id 89J _chem_comp.name "2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2017-06-23 _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 215.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89J _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 5UF0 _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 89J C4 C1 C 0 1 Y N N -15.634 11.361 2.674 -2.077 -1.423 0.604 C4 89J 1 89J C5 C2 C 0 1 Y N N -15.786 13.259 1.194 -2.225 0.623 -0.663 C5 89J 2 89J C6 C3 C 0 1 Y N N -15.071 12.198 1.731 -1.453 -0.348 -0.026 C6 89J 3 89J C7 C4 C 0 1 N N N -11.461 12.705 0.841 2.055 1.110 0.113 C7 89J 4 89J C8 C5 C 0 1 N N N -13.709 11.932 1.241 0.025 -0.236 -0.019 C8 89J 5 89J C10 C6 C 0 1 N N N -11.299 11.500 0.001 2.737 -0.111 -0.007 C10 89J 6 89J C1 C7 C 0 1 Y N N -17.641 12.671 2.578 -4.214 -0.552 -0.034 C1 89J 7 89J C2 C8 C 0 1 Y N N -16.928 11.609 3.106 -3.454 -1.521 0.594 C2 89J 8 89J C3 C9 C 0 1 Y N N -17.080 13.498 1.625 -3.601 0.515 -0.666 C3 89J 9 89J C9 C10 C 0 1 N N N -12.623 12.904 1.491 0.669 1.076 0.113 C9 89J 10 89J C11 C11 C 0 1 N N N -12.247 9.405 -0.768 2.801 -2.514 -0.242 C11 89J 11 89J C12 C12 C 0 1 N N N -11.829 14.863 2.709 0.588 3.538 0.236 C12 89J 12 89J N13 N1 N 0 1 N N N -13.577 10.877 0.518 0.771 -1.311 -0.120 N13 89J 13 89J N14 N2 N 0 1 N N N -12.358 10.637 -0.021 2.052 -1.261 -0.118 N14 89J 14 89J N15 N3 N 0 1 N N N -12.892 13.965 2.332 -0.078 2.233 0.233 N15 89J 15 89J O16 O1 O 0 1 N N N -10.218 11.295 -0.556 3.958 -0.128 -0.012 O16 89J 16 89J H1 H1 H 0 1 N N N -15.075 10.526 3.069 -1.484 -2.181 1.094 H1 89J 17 89J H2 H2 H 0 1 N N N -15.336 13.894 0.445 -1.747 1.457 -1.156 H2 89J 18 89J H3 H3 H 0 1 N N N -10.656 13.419 0.932 2.591 2.043 0.207 H3 89J 19 89J H4 H4 H 0 1 N N N -18.650 12.856 2.916 -5.291 -0.633 -0.040 H4 89J 20 89J H5 H5 H 0 1 N N N -17.379 10.974 3.854 -3.938 -2.357 1.077 H5 89J 21 89J H6 H6 H 0 1 N N N -17.646 14.324 1.219 -4.199 1.266 -1.159 H6 89J 22 89J H7 H7 H 0 1 N N N -13.213 8.879 -0.754 2.989 -2.924 0.751 H7 89J 23 89J H8 H8 H 0 1 N N N -11.968 9.631 -1.808 2.221 -3.228 -0.826 H8 89J 24 89J H9 H9 H 0 1 N N N -11.476 8.768 -0.311 3.751 -2.321 -0.741 H9 89J 25 89J H10 H10 H 0 1 N N N -12.226 15.641 3.378 1.287 3.587 1.071 H10 89J 26 89J H11 H11 H 0 1 N N N -11.041 14.300 3.229 1.131 3.670 -0.700 H11 89J 27 89J H12 H12 H 0 1 N N N -11.409 15.333 1.807 -0.157 4.326 0.338 H12 89J 28 89J H13 H13 H 0 1 N N N -13.595 14.519 1.885 -1.043 2.181 0.315 H13 89J 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 89J C11 N14 SING N N 1 89J O16 C10 DOUB N N 2 89J N14 C10 SING N N 3 89J N14 N13 SING N N 4 89J C10 C7 SING N N 5 89J N13 C8 DOUB N N 6 89J C7 C9 DOUB N N 7 89J C5 C3 DOUB Y N 8 89J C5 C6 SING Y N 9 89J C8 C9 SING N N 10 89J C8 C6 SING N N 11 89J C9 N15 SING N N 12 89J C3 C1 SING Y N 13 89J C6 C4 DOUB Y N 14 89J N15 C12 SING N N 15 89J C1 C2 DOUB Y N 16 89J C4 C2 SING Y N 17 89J C4 H1 SING N N 18 89J C5 H2 SING N N 19 89J C7 H3 SING N N 20 89J C1 H4 SING N N 21 89J C2 H5 SING N N 22 89J C3 H6 SING N N 23 89J C11 H7 SING N N 24 89J C11 H8 SING N N 25 89J C11 H9 SING N N 26 89J C12 H10 SING N N 27 89J C12 H11 SING N N 28 89J C12 H12 SING N N 29 89J N15 H13 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 89J SMILES ACDLabs 12.01 "c1ccccc1C=2C(=CC(N(C)N=2)=O)NC" 89J InChI InChI 1.03 "InChI=1S/C12H13N3O/c1-13-10-8-11(16)15(2)14-12(10)9-6-4-3-5-7-9/h3-8,13H,1-2H3" 89J InChIKey InChI 1.03 ZRCCUVSDZQJQEX-UHFFFAOYSA-N 89J SMILES_CANONICAL CACTVS 3.385 "CNC1=CC(=O)N(C)N=C1c2ccccc2" 89J SMILES CACTVS 3.385 "CNC1=CC(=O)N(C)N=C1c2ccccc2" 89J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC1=CC(=O)N(N=C1c2ccccc2)C" 89J SMILES "OpenEye OEToolkits" 2.0.6 "CNC1=CC(=O)N(N=C1c2ccccc2)C" # 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 89J "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one" 89J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-5-(methylamino)-6-phenyl-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 89J "Create component" 2017-01-12 RCSB 89J "Initial release" 2017-06-28 RCSB #