data_62P # _chem_comp.id 62P _chem_comp.name "6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 Cl N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-04 _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 324.740 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62P _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 1Z89 _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 62P C2 C2 C 0 1 Y N N 17.579 -7.214 17.610 -2.949 0.480 1.227 C2 62P 1 62P C3 C3 C 0 1 Y N N 16.977 -7.003 16.275 -2.696 -0.219 0.036 C3 62P 2 62P S8 S8 S 0 1 N N N 17.748 -7.788 14.888 -1.613 -1.609 0.050 S8 62P 3 62P O19 O19 O 0 1 N N N 19.177 -7.583 15.068 -1.687 -2.143 1.365 O19 62P 4 62P O18 O18 O 0 1 N N N 17.081 -9.042 14.641 -1.889 -2.326 -1.145 O18 62P 5 62P C9 C9 C 0 1 Y N N 17.254 -6.713 13.548 0.030 -0.998 -0.126 C9 62P 6 62P O13 O13 O 0 1 Y N N 16.003 -6.845 13.079 0.660 -0.811 -1.299 O13 62P 7 62P C12 C12 C 0 1 Y N N 15.932 -5.840 12.130 1.906 -0.334 -1.105 C12 62P 8 62P C17 C17 C 0 1 Y N N 14.766 -5.620 11.378 2.940 0.013 -1.966 C17 62P 9 62P C16 C16 C 0 1 Y N N 14.853 -4.564 10.458 4.131 0.484 -1.456 C16 62P 10 62P C15 C15 C 0 1 Y N N 16.049 -3.847 10.364 4.313 0.617 -0.087 C15 62P 11 62P CL21 CL21 CL 0 0 N N N 16.079 -2.551 9.213 5.822 1.211 0.532 CL21 62P 12 62P C14 C14 C 0 1 Y N N 17.211 -4.068 11.107 3.299 0.278 0.784 C14 62P 13 62P C11 C11 C 0 1 Y N N 17.093 -5.121 12.015 2.090 -0.199 0.281 C11 62P 14 62P C10 C10 C 0 1 Y N N 18.009 -5.749 13.025 0.830 -0.644 0.889 C10 62P 15 62P C20 C20 C 0 1 N N N 19.430 -5.345 13.324 0.504 -0.697 2.359 C20 62P 16 62P N4 N4 N 0 1 Y N N 15.883 -6.400 16.114 -3.262 0.149 -1.080 N4 62P 17 62P N5 N5 N 0 1 Y N N 15.213 -5.906 17.166 -4.059 1.153 -1.149 N5 62P 18 62P C6 C6 C 0 1 Y N N 15.627 -6.026 18.396 -4.362 1.892 -0.065 C6 62P 19 62P O7 O7 O 0 1 N N N 15.017 -5.583 19.362 -5.124 2.841 -0.158 O7 62P 20 62P C1 C1 C 0 1 Y N N 16.903 -6.726 18.661 -3.790 1.556 1.181 C1 62P 21 62P H2 H2 H 0 1 N N N 18.517 -7.735 17.732 -2.485 0.180 2.155 H2 62P 22 62P H17 H17 H 0 1 N N N 13.874 -6.216 11.498 2.810 -0.086 -3.033 H17 62P 23 62P H16 H16 H 0 1 N N N 14.010 -4.310 9.833 4.932 0.752 -2.130 H16 62P 24 62P H14 H14 H 0 1 N N N 18.111 -3.482 10.990 3.441 0.382 1.850 H14 62P 25 62P H201 1H20 H 0 0 N N N 19.904 -6.112 13.954 0.064 0.251 2.668 H201 62P 26 62P H202 2H20 H 0 0 N N N 19.433 -4.381 13.855 -0.205 -1.504 2.545 H202 62P 27 62P H203 3H20 H 0 0 N N N 19.990 -5.247 12.382 1.416 -0.877 2.927 H203 62P 28 62P HN5 HN5 H 0 1 N N N 14.354 -5.422 16.998 -4.454 1.385 -2.005 HN5 62P 29 62P H1 H1 H 0 1 N N N 17.278 -6.840 19.667 -4.012 2.129 2.070 H1 62P 30 # 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 62P C2 C3 SING Y N 1 62P C2 C1 DOUB Y N 2 62P C2 H2 SING N N 3 62P C3 S8 SING N N 4 62P C3 N4 DOUB Y N 5 62P S8 O19 DOUB N N 6 62P S8 O18 DOUB N N 7 62P S8 C9 SING N N 8 62P C9 O13 SING Y N 9 62P C9 C10 DOUB Y N 10 62P O13 C12 SING Y N 11 62P C12 C17 DOUB Y N 12 62P C12 C11 SING Y N 13 62P C17 C16 SING Y N 14 62P C17 H17 SING N N 15 62P C16 C15 DOUB Y N 16 62P C16 H16 SING N N 17 62P C15 CL21 SING N N 18 62P C15 C14 SING Y N 19 62P C14 C11 DOUB Y N 20 62P C14 H14 SING N N 21 62P C11 C10 SING Y N 22 62P C10 C20 SING N N 23 62P C20 H201 SING N N 24 62P C20 H202 SING N N 25 62P C20 H203 SING N N 26 62P N4 N5 SING Y N 27 62P N5 C6 SING Y N 28 62P N5 HN5 SING N N 29 62P C6 O7 DOUB N N 30 62P C6 C1 SING Y N 31 62P C1 H1 SING N N 32 # 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 62P SMILES ACDLabs 10.04 "O=C1C=CC(=NN1)S(=O)(=O)c3oc2ccc(Cl)cc2c3C" 62P SMILES_CANONICAL CACTVS 3.341 "Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3" 62P SMILES CACTVS 3.341 "Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3" 62P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C=C3)Cl" 62P SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C=C3)Cl" 62P InChI InChI 1.03 "InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)" 62P InChIKey InChI 1.03 FXFPQPNUMWQRAO-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 62P "SYSTEMATIC NAME" ACDLabs 10.04 "6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one" 62P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-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 62P "Create component" 2005-04-04 RCSB 62P "Modify descriptor" 2011-06-04 RCSB #