data_PDZ # _chem_comp.id PDZ _chem_comp.name "6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-20 _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 330.741 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDZ _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 3DI6 _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 PDZ C1 C1 C 0 1 Y N N 48.661 62.232 21.291 1.916 -2.732 0.938 C1 PDZ 1 PDZ C2 C2 C 0 1 Y N N 48.315 60.952 20.878 2.885 -3.562 0.407 C2 PDZ 2 PDZ C3 C3 C 0 1 Y N N 47.904 60.724 19.570 3.699 -3.113 -0.617 C3 PDZ 3 PDZ C4 C4 C 0 1 Y N N 47.833 61.773 18.666 3.545 -1.832 -1.112 C4 PDZ 4 PDZ C5 C5 C 0 1 Y N N 48.179 63.054 19.083 2.573 -0.997 -0.580 C5 PDZ 5 PDZ C6 C6 C 0 1 Y N N 48.590 63.280 20.390 1.758 -1.451 0.447 C6 PDZ 6 PDZ O7 O7 O 0 1 N N N 48.117 64.104 18.230 2.420 0.263 -1.065 O7 PDZ 7 PDZ C8 C8 C 0 1 Y N N 48.546 63.985 16.956 1.454 1.046 -0.513 C8 PDZ 8 PDZ C9 C9 C 0 1 Y N N 47.624 63.964 15.932 1.751 1.853 0.576 C9 PDZ 9 PDZ C10 C10 C 0 1 Y N N 48.014 63.838 14.603 0.767 2.648 1.134 C10 PDZ 10 PDZ C11 C11 C 0 1 Y N N 49.368 63.736 14.329 -0.511 2.641 0.609 C11 PDZ 11 PDZ C12 C12 C 0 1 Y N N 50.304 63.753 15.361 -0.811 1.838 -0.477 C12 PDZ 12 PDZ C13 C13 C 0 1 Y N N 49.894 63.890 16.680 0.170 1.044 -1.043 C13 PDZ 13 PDZ C14 C14 C 0 1 N N N 51.771 63.666 15.045 -2.206 1.833 -1.046 C14 PDZ 14 PDZ CL15 CL15 CL 0 0 N N N 45.968 64.098 16.383 3.356 1.863 1.237 CL15 PDZ 15 PDZ F16 F16 F 0 1 N N N 50.765 63.915 17.712 -0.122 0.264 -2.106 F16 PDZ 16 PDZ C17 C17 C 0 1 N N N 52.156 65.105 14.797 -2.990 0.695 -0.444 C17 PDZ 17 PDZ C18 C18 C 0 1 N N N 52.775 65.864 15.814 -4.326 0.489 -0.827 C18 PDZ 18 PDZ C19 C19 C 0 1 N N N 53.087 67.169 15.546 -5.009 -0.551 -0.263 C19 PDZ 19 PDZ C20 C20 C 0 1 N N N 52.750 67.667 14.264 -4.325 -1.357 0.672 C20 PDZ 20 PDZ N21 N21 N 0 1 N N N 52.152 66.867 13.360 -3.042 -1.076 0.972 N21 PDZ 21 PDZ N22 N22 N 0 1 N N N 51.873 65.647 13.634 -2.422 -0.095 0.424 N22 PDZ 22 PDZ O23 O23 O 0 1 N N N 53.001 68.817 13.957 -4.891 -2.299 1.205 O23 PDZ 23 PDZ H1 H1 H 0 1 N N N 48.983 62.408 22.307 1.279 -3.087 1.735 H1 PDZ 24 PDZ H2 H2 H 0 1 N N N 48.366 60.130 21.577 3.008 -4.564 0.793 H2 PDZ 25 PDZ H3 H3 H 0 1 N N N 47.639 59.725 19.256 4.456 -3.764 -1.030 H3 PDZ 26 PDZ H4 H4 H 0 1 N N N 47.513 61.597 17.650 4.181 -1.482 -1.911 H4 PDZ 27 PDZ H6 H6 H 0 1 N N N 48.856 64.278 20.705 1.000 -0.802 0.862 H6 PDZ 28 PDZ H10 H10 H 0 1 N N N 47.283 63.820 13.808 0.998 3.276 1.982 H10 PDZ 29 PDZ H11 H11 H 0 1 N N N 49.701 63.642 13.306 -1.277 3.263 1.047 H11 PDZ 30 PDZ H14 H14 H 0 1 N N N 52.340 63.232 15.880 -2.698 2.777 -0.812 H14 PDZ 31 PDZ H14A H14A H 0 0 N N N 51.987 63.010 14.189 -2.157 1.708 -2.128 H14A PDZ 32 PDZ H18 H18 H 0 1 N N N 52.996 65.427 16.776 -4.801 1.137 -1.548 H18 PDZ 33 PDZ H19 H19 H 0 1 N N N 53.571 67.794 16.282 -6.037 -0.750 -0.525 H19 PDZ 34 PDZ HN21 HN21 H 0 0 N N N 51.922 67.232 12.458 -2.575 -1.632 1.615 HN21 PDZ 35 # 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 PDZ C1 C2 DOUB Y N 1 PDZ C1 C6 SING Y N 2 PDZ C2 C3 SING Y N 3 PDZ C3 C4 DOUB Y N 4 PDZ C4 C5 SING Y N 5 PDZ C5 C6 DOUB Y N 6 PDZ C5 O7 SING N N 7 PDZ O7 C8 SING N N 8 PDZ C8 C9 DOUB Y N 9 PDZ C8 C13 SING Y N 10 PDZ C9 C10 SING Y N 11 PDZ C9 CL15 SING N N 12 PDZ C10 C11 DOUB Y N 13 PDZ C11 C12 SING Y N 14 PDZ C12 C13 DOUB Y N 15 PDZ C12 C14 SING N N 16 PDZ C13 F16 SING N N 17 PDZ C14 C17 SING N N 18 PDZ C17 C18 SING N N 19 PDZ C17 N22 DOUB N N 20 PDZ C18 C19 DOUB N N 21 PDZ C19 C20 SING N N 22 PDZ C20 N21 SING N N 23 PDZ C20 O23 DOUB N N 24 PDZ N21 N22 SING N N 25 PDZ C1 H1 SING N N 26 PDZ C2 H2 SING N N 27 PDZ C3 H3 SING N N 28 PDZ C4 H4 SING N N 29 PDZ C6 H6 SING N N 30 PDZ C10 H10 SING N N 31 PDZ C11 H11 SING N N 32 PDZ C14 H14 SING N N 33 PDZ C14 H14A SING N N 34 PDZ C18 H18 SING N N 35 PDZ C19 H19 SING N N 36 PDZ N21 HN21 SING N N 37 # 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 PDZ SMILES ACDLabs 10.04 "O=C1C=CC(=NN1)Cc3ccc(Cl)c(Oc2ccccc2)c3F" PDZ SMILES_CANONICAL CACTVS 3.341 "Fc1c(CC2=NNC(=O)C=C2)ccc(Cl)c1Oc3ccccc3" PDZ SMILES CACTVS 3.341 "Fc1c(CC2=NNC(=O)C=C2)ccc(Cl)c1Oc3ccccc3" PDZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2c(ccc(c2F)CC3=NNC(=O)C=C3)Cl" PDZ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2c(ccc(c2F)CC3=NNC(=O)C=C3)Cl" PDZ InChI InChI 1.03 "InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)" PDZ InChIKey InChI 1.03 NOVPOXGMADEKPP-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 PDZ "SYSTEMATIC NAME" ACDLabs 10.04 "6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one" PDZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(4-chloro-2-fluoro-3-phenoxy-phenyl)methyl]-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 PDZ "Create component" 2008-06-20 RCSB PDZ "Modify aromatic_flag" 2011-06-04 RCSB PDZ "Modify descriptor" 2011-06-04 RCSB #