data_NRF # _chem_comp.id NRF _chem_comp.name Norflurazon _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-14 _chem_comp.pdbx_modified_date 2017-07-07 _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 303.668 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRF _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 5MOG _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 NRF N N1 N 0 1 N N N 153.533 55.471 155.867 4.531 -1.342 0.023 N NRF 1 NRF C C1 C 0 1 N N N 154.278 56.355 156.745 4.846 -2.721 0.404 C NRF 2 NRF O O1 O 0 1 N N N 149.473 54.017 153.744 1.312 2.020 -0.416 O NRF 3 NRF CL CL1 CL 0 0 N N N 152.362 53.553 153.834 4.164 1.488 -0.829 CL NRF 4 NRF C1 C2 C 0 1 N N N 152.169 55.559 155.644 3.233 -0.871 0.136 C1 NRF 5 NRF N1 N2 N 0 1 N N N 149.434 55.844 155.177 0.660 0.039 0.369 N1 NRF 6 NRF C2 C3 C 0 1 N N N 151.493 54.713 154.758 2.928 0.428 -0.227 C2 NRF 7 NRF N2 N3 N 0 1 N N N 150.047 56.670 156.082 0.987 -1.273 0.725 N2 NRF 8 NRF C3 C4 C 0 1 N N N 150.080 54.790 154.483 1.605 0.877 -0.101 C3 NRF 9 NRF C4 C5 C 0 1 N N N 151.313 56.558 156.311 2.210 -1.714 0.618 C4 NRF 10 NRF C5 C6 C 0 1 Y N N 148.090 56.227 154.873 -0.660 0.484 0.495 C5 NRF 11 NRF C6 C7 C 0 1 Y N N 147.194 56.547 155.897 -0.931 1.692 1.124 C6 NRF 12 NRF C7 C8 C 0 1 Y N N 145.930 57.027 155.579 -2.236 2.128 1.246 C7 NRF 13 NRF C8 C9 C 0 1 Y N N 145.550 57.174 154.254 -3.272 1.363 0.743 C8 NRF 14 NRF C9 C10 C 0 1 Y N N 146.423 56.829 153.227 -3.006 0.160 0.116 C9 NRF 15 NRF C10 C11 C 0 1 Y N N 147.696 56.366 153.541 -1.704 -0.280 -0.015 C10 NRF 16 NRF C11 C12 C 0 1 N N N 145.989 56.901 151.801 -4.138 -0.668 -0.436 C11 NRF 17 NRF F F1 F 0 1 N N N 146.628 56.032 151.025 -4.587 -1.558 0.545 F NRF 18 NRF F1 F2 F 0 1 N N N 146.191 58.088 151.272 -5.188 0.175 -0.817 F1 NRF 19 NRF F2 F3 F 0 1 N N N 144.695 56.651 151.637 -3.690 -1.387 -1.549 F2 NRF 20 NRF H1 H1 H 0 1 N N N 155.340 56.067 156.741 5.909 -2.906 0.252 H1 NRF 21 NRF H2 H2 H 0 1 N N N 154.178 57.392 156.392 4.597 -2.874 1.454 H2 NRF 22 NRF H3 H3 H 0 1 N N N 153.881 56.276 157.768 4.266 -3.409 -0.210 H3 NRF 23 NRF H5 H5 H 0 1 N N N 151.767 57.228 157.026 2.440 -2.731 0.899 H5 NRF 24 NRF H6 H6 H 0 1 N N N 147.483 56.422 156.930 -0.122 2.289 1.518 H6 NRF 25 NRF H7 H7 H 0 1 N N N 145.240 57.287 156.368 -2.447 3.068 1.735 H7 NRF 26 NRF H8 H8 H 0 1 N N N 144.569 57.559 154.017 -4.292 1.706 0.841 H8 NRF 27 NRF H9 H9 H 0 1 N N N 148.385 56.112 152.749 -1.497 -1.219 -0.505 H9 NRF 28 NRF H10 H10 H 0 1 N N N 153.690 54.548 156.218 5.232 -0.757 -0.305 H10 NRF 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 NRF F C11 SING N N 1 NRF F1 C11 SING N N 2 NRF F2 C11 SING N N 3 NRF C11 C9 SING N N 4 NRF C9 C10 DOUB Y N 5 NRF C9 C8 SING Y N 6 NRF C10 C5 SING Y N 7 NRF O C3 DOUB N N 8 NRF CL C2 SING N N 9 NRF C8 C7 DOUB Y N 10 NRF C3 C2 SING N N 11 NRF C3 N1 SING N N 12 NRF C2 C1 DOUB N N 13 NRF C5 N1 SING N N 14 NRF C5 C6 DOUB Y N 15 NRF N1 N2 SING N N 16 NRF C7 C6 SING Y N 17 NRF C1 N SING N N 18 NRF C1 C4 SING N N 19 NRF N C SING N N 20 NRF N2 C4 DOUB N N 21 NRF C H1 SING N N 22 NRF C H2 SING N N 23 NRF C H3 SING N N 24 NRF C4 H5 SING N N 25 NRF C6 H6 SING N N 26 NRF C7 H7 SING N N 27 NRF C8 H8 SING N N 28 NRF C10 H9 SING N N 29 NRF N H10 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 NRF InChI InChI 1.03 "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3" NRF InChIKey InChI 1.03 NVGOPFQZYCNLDU-UHFFFAOYSA-N NRF SMILES_CANONICAL CACTVS 3.385 "CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F" NRF SMILES CACTVS 3.385 "CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F" NRF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC1=C(C(=O)N(N=C1)c2cccc(c2)C(F)(F)F)Cl" NRF SMILES "OpenEye OEToolkits" 2.0.6 "CNC1=C(C(=O)N(N=C1)c2cccc(c2)C(F)(F)F)Cl" # 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 NRF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-5-(methylamino)-2-[3-(trifluoromethyl)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 NRF "Create component" 2016-12-14 EBI NRF "Initial release" 2017-07-12 RCSB #