data_2PD
# 
_chem_comp.id                                    2PD 
_chem_comp.name                                  5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-11 
_chem_comp.pdbx_modified_date                    2008-12-19 
_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                        468.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PD 
_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        3BSC 
_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 
2PD O30  O30  O 0 1 N N N 52.679 -5.137  49.111 3.278  -3.132 -0.030 O30  2PD 1  
2PD S33  S33  S 0 1 N N N 53.511 -6.296  49.336 2.759  -1.986 -0.689 S33  2PD 2  
2PD O29  O29  O 0 1 N N N 54.953 -6.250  49.237 2.642  -1.875 -2.101 O29  2PD 3  
2PD C12  C12  C 0 1 Y N N 52.960 -7.567  48.256 3.708  -0.598 -0.139 C12  2PD 4  
2PD C8   C8   C 0 1 Y N N 53.152 -7.364  46.880 5.075  -0.660 -0.052 C8   2PD 5  
2PD C11  C11  C 0 1 Y N N 52.744 -8.332  45.967 5.788  0.454  0.381  C11  2PD 6  
2PD O32  O32  O 0 1 N N N 52.928 -8.115  44.621 7.143  0.402  0.471  O32  2PD 7  
2PD C20  C20  C 0 1 N N N 53.643 -9.067  43.825 7.809  1.582  0.923  C20  2PD 8  
2PD C7   C7   C 0 1 Y N N 52.139 -9.498  46.455 5.113  1.618  0.720  C7   2PD 9  
2PD N26  N26  N 0 1 N N N 53.102 -6.910  50.847 1.241  -1.700 -0.050 N26  2PD 10 
2PD C16  C16  C 0 1 N N N 52.461 -8.146  51.061 0.831  -0.377 -0.006 C16  2PD 11 
2PD N24  N24  N 0 1 N N N 52.139 -8.999  50.137 1.651  0.618  0.131  N24  2PD 12 
2PD C10  C10  C 0 1 Y N N 52.359 -8.724  48.769 3.011  0.567  0.205  C10  2PD 13 
2PD C6   C6   C 0 1 Y N N 51.951 -9.690  47.834 3.739  1.682  0.636  C6   2PD 14 
2PD C14  C14  C 0 1 N N N 52.303 -8.404  52.499 -0.607 -0.087 -0.121 C14  2PD 15 
2PD C15  C15  C 0 1 N N N 53.123 -7.803  53.397 -1.089 1.226  -0.084 C15  2PD 16 
2PD O31  O31  O 0 1 N N N 54.087 -6.881  53.036 -0.249 2.276  0.059  O31  2PD 17 
2PD C17  C17  C 0 1 N N N 51.309 -9.400  52.993 -1.560 -1.129 -0.280 C17  2PD 18 
2PD O28  O28  O 0 1 N N N 50.561 -9.974  52.203 -1.198 -2.293 -0.324 O28  2PD 19 
2PD N27  N27  N 0 1 N N N 51.262 -9.622  54.362 -2.865 -0.820 -0.382 N27  2PD 20 
2PD C22  C22  C 0 1 N N N 50.315 -10.552 54.943 -3.838 -1.904 -0.545 C22  2PD 21 
2PD C21  C21  C 0 1 N N N 49.348 -9.816  55.861 -4.311 -2.376 0.831  C21  2PD 22 
2PD C23  C23  C 0 1 N N N 48.385 -8.894  55.106 -5.326 -3.508 0.660  C23  2PD 23 
2PD C19  C19  C 0 1 N N N 47.830 -9.560  53.846 -4.637 -4.720 0.031  C19  2PD 24 
2PD C18  C18  C 0 1 N N N 47.245 -8.494  56.040 -5.891 -3.896 2.028  C18  2PD 25 
2PD N25  N25  N 0 1 N N N 52.075 -9.002  55.274 -3.289 0.390  -0.341 N25  2PD 26 
2PD C13  C13  C 0 1 N N N 52.940 -8.142  54.834 -2.490 1.420  -0.202 C13  2PD 27 
2PD C9   C9   C 0 1 Y N N 53.874 -7.467  55.776 -3.052 2.792  -0.168 C9   2PD 28 
2PD C4   C4   C 0 1 Y N N 54.197 -6.116  55.651 -4.083 3.147  -1.037 C4   2PD 29 
2PD C2   C2   C 0 1 Y N N 55.108 -5.542  56.537 -4.602 4.425  -1.001 C2   2PD 30 
2PD C5   C5   C 0 1 Y N N 54.493 -8.237  56.759 -2.556 3.729  0.736  C5   2PD 31 
2PD C3   C3   C 0 1 Y N N 55.402 -7.663  57.644 -3.083 5.004  0.763  C3   2PD 32 
2PD C1   C1   C 0 1 Y N N 55.711 -6.311  57.530 -4.102 5.353  -0.105 C1   2PD 33 
2PD H8   H8   H 0 1 N N N 53.617 -6.455  46.529 5.595  -1.568 -0.318 H8   2PD 34 
2PD H20  H20  H 0 1 N N N 53.826 -8.646  42.825 7.592  2.405  0.241  H20  2PD 35 
2PD H20A H20A H 0 0 N N N 54.604 -9.299  44.307 7.459  1.837  1.923  H20A 2PD 36 
2PD H20B H20B H 0 0 N N N 53.048 -9.987  43.731 8.885  1.406  0.948  H20B 2PD 37 
2PD H7   H7   H 0 1 N N N 51.813 -10.259 45.762 5.669  2.481  1.054  H7   2PD 38 
2PD HN26 HN26 H 0 0 N N N 53.330 -6.359  51.650 0.678  -2.421 0.272  HN26 2PD 39 
2PD H6   H6   H 0 1 N N N 51.483 -10.599 48.182 3.223  2.593  0.902  H6   2PD 40 
2PD HO31 HO31 H 0 0 N N N 53.994 -6.669  52.115 -0.680 3.138  -0.014 HO31 2PD 41 
2PD H22  H22  H 0 1 N N N 49.748 -11.041 54.138 -4.692 -1.543 -1.119 H22  2PD 42 
2PD H22A H22A H 0 0 N N N 50.864 -11.304 55.529 -3.370 -2.734 -1.074 H22A 2PD 43 
2PD H21  H21  H 0 1 N N N 48.753 -10.564 56.406 -3.457 -2.737 1.404  H21  2PD 44 
2PD H21A H21A H 0 0 N N N 49.948 -9.186  56.534 -4.778 -1.545 1.360  H21A 2PD 45 
2PD H23  H23  H 0 1 N N N 48.939 -8.001  54.783 -6.137 -3.174 0.013  H23  2PD 46 
2PD H19  H19  H 0 1 N N N 47.697 -8.803  53.059 -3.826 -5.054 0.678  H19  2PD 47 
2PD H19A H19A H 0 0 N N N 48.534 -10.330 53.498 -5.360 -5.527 -0.091 H19A 2PD 48 
2PD H19B H19B H 0 0 N N N 46.860 -10.026 54.075 -4.234 -4.444 -0.943 H19B 2PD 49 
2PD H18  H18  H 0 1 N N N 47.628 -8.398  57.067 -6.382 -3.032 2.477  H18  2PD 50 
2PD H18A H18A H 0 0 N N N 46.825 -7.531  55.714 -6.615 -4.702 1.907  H18A 2PD 51 
2PD H18B H18B H 0 0 N N N 46.461 -9.265  56.012 -5.080 -4.230 2.675  H18B 2PD 52 
2PD H4   H4   H 0 1 N N N 53.745 -5.519  54.873 -4.474 2.424  -1.737 H4   2PD 53 
2PD H2   H2   H 0 1 N N N 55.348 -4.492  56.453 -5.400 4.702  -1.674 H2   2PD 54 
2PD H5   H5   H 0 1 N N N 54.265 -9.290  56.835 -1.761 3.457  1.415  H5   2PD 55 
2PD H3   H3   H 0 1 N N N 55.864 -8.263  58.414 -2.699 5.731  1.464  H3   2PD 56 
2PD H1   H1   H 0 1 N N N 56.417 -5.858  58.210 -4.511 6.352  -0.081 H1   2PD 57 
# 
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 
2PD O30 S33  DOUB N N 1  
2PD S33 O29  DOUB N N 2  
2PD S33 C12  SING N N 3  
2PD S33 N26  SING N N 4  
2PD C12 C8   DOUB Y N 5  
2PD C12 C10  SING Y N 6  
2PD C8  C11  SING Y N 7  
2PD C11 O32  SING N N 8  
2PD C11 C7   DOUB N N 9  
2PD O32 C20  SING Y N 10 
2PD C7  C6   SING N N 11 
2PD N26 C16  SING N N 12 
2PD C16 N24  DOUB N N 13 
2PD C16 C14  SING N N 14 
2PD N24 C10  SING Y N 15 
2PD C10 C6   DOUB N N 16 
2PD C14 C15  DOUB N N 17 
2PD C14 C17  SING N N 18 
2PD C15 O31  SING N N 19 
2PD C15 C13  SING N N 20 
2PD C17 O28  DOUB N N 21 
2PD C17 N27  SING Y N 22 
2PD N27 C22  SING N N 23 
2PD N27 N25  SING N N 24 
2PD C22 C21  SING N N 25 
2PD C21 C23  SING N N 26 
2PD C23 C19  SING N N 27 
2PD C23 C18  SING N N 28 
2PD N25 C13  DOUB N N 29 
2PD C13 C9   SING N N 30 
2PD C9  C4   DOUB N N 31 
2PD C9  C5   SING N N 32 
2PD C4  C2   SING N N 33 
2PD C2  C1   DOUB N N 34 
2PD C5  C3   DOUB N N 35 
2PD C3  C1   SING N N 36 
2PD C8  H8   SING N N 37 
2PD C20 H20  SING N N 38 
2PD C20 H20A SING N N 39 
2PD C20 H20B SING N N 40 
2PD C7  H7   SING N N 41 
2PD N26 HN26 SING N N 42 
2PD C6  H6   SING N N 43 
2PD O31 HO31 SING N N 44 
2PD C22 H22  SING N N 45 
2PD C22 H22A SING N N 46 
2PD C21 H21  SING N N 47 
2PD C21 H21A SING N N 48 
2PD C23 H23  SING N N 49 
2PD C19 H19  SING Y N 50 
2PD C19 H19A SING Y N 51 
2PD C19 H19B SING Y N 52 
2PD C18 H18  SING N N 53 
2PD C18 H18A SING Y N 54 
2PD C18 H18B SING N N 55 
2PD C4  H4   SING Y N 56 
2PD C2  H2   SING N N 57 
2PD C5  H5   SING Y N 58 
2PD C3  H3   SING N N 59 
2PD C1  H1   SING N N 60 
# 
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 
2PD SMILES           ACDLabs              10.04 O=C4N(N=C(c1ccccc1)C(O)=C4C3=Nc2c(cc(OC)cc2)S(=O)(=O)N3)CCC(C)C                                                                                                           
2PD InChI            InChI                1.02b InChI=1/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)/f/h26H 
2PD InChIKey         InChI                1.02b HTTWNUWLEOXVKB-HXTKINSTCK                                                                                                                                                 
2PD SMILES_CANONICAL CACTVS               3.341 COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4                                                                                                           
2PD SMILES           CACTVS               3.341 COc1ccc2N=C(N[S](=O)(=O)c2c1)C3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4                                                                                                           
2PD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC                                                                                                           
2PD SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC                                                                                                           
# 
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 
2PD "SYSTEMATIC NAME" ACDLabs              10.04 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one 
2PD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)-2-(3-methylbutyl)-6-phenyl-pyridazin-3-one  
# 
