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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h15H 
62P InChIKey         InChI                1.02b FXFPQPNUMWQRAO-YAQRNVERCM                                                                                     
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                                                                     
# 
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 
# 
