data_1PD
# 
_chem_comp.id                                    1PD 
_chem_comp.name                                  2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 N6 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide 
_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                        518.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PD 
_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        3BSA 
_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 
1PD O31  O31  O 0 1 N N N 95.159 5.283  56.803 2.185  -3.465 -0.214 O31  1PD 1  
1PD S35  S35  S 0 1 N N N 96.101 6.309  56.396 1.730  -2.273 -0.841 S35  1PD 2  
1PD O30  O30  O 0 1 N N N 97.524 6.151  56.594 1.574  -2.132 -2.246 O30  1PD 3  
1PD C8   C8   C 0 1 Y N N 95.474 7.739  57.218 2.797  -0.968 -0.305 C8   1PD 4  
1PD C3   C3   C 0 1 Y N N 95.744 7.941  58.578 4.157  -1.130 -0.267 C3   1PD 5  
1PD C7   C7   C 0 1 Y N N 95.225 9.083  59.215 4.965  -0.079 0.155  C7   1PD 6  
1PD O33  O33  O 0 1 N N N 95.477 9.317  60.525 6.315  -0.231 0.196  O33  1PD 7  
1PD C18  C18  C 0 1 N N N 96.633 8.700  61.092 7.081  0.891  0.640  C18  1PD 8  
1PD C15  C15  C 0 1 N N N 96.445 8.725  62.583 8.546  0.538  0.620  C15  1PD 9  
1PD O29  O29  O 0 1 N N N 96.540 7.736  63.299 8.899  -0.566 0.262  O29  1PD 10 
1PD N27  N27  N 0 1 N N N 96.137 9.985  63.036 9.464  1.449  1.000  N27  1PD 11 
1PD C2   C2   C 0 1 Y N N 94.428 9.992  58.528 4.389  1.127  0.532  C2   1PD 12 
1PD N25  N25  N 0 1 N N N 95.883 6.727  54.763 0.260  -1.887 -0.146 N25  1PD 13 
1PD C13  C13  C 0 1 N N N 95.037 7.801  54.359 -0.050 -0.539 -0.070 C13  1PD 14 
1PD N23  N23  N 0 1 N N N 94.327 8.512  55.165 0.846  0.392  0.052  N23  1PD 15 
1PD C6   C6   C 0 1 Y N N 94.665 8.633  56.513 2.200  0.240  0.078  C6   1PD 16 
1PD C1   C1   C 0 1 Y N N 94.155 9.760  57.179 3.021  1.293  0.497  C1   1PD 17 
1PD C11  C11  C 0 1 N N N 95.002 8.080  52.907 -1.466 -0.142 -0.132 C11  1PD 18 
1PD C12  C12  C 0 1 N N N 95.718 7.386  51.996 -1.831 1.202  -0.060 C12  1PD 19 
1PD O32  O32  O 0 1 N N N 96.363 6.209  52.307 -0.886 2.161  0.067  O32  1PD 20 
1PD C14  C14  C 0 1 N N N 94.129 9.201  52.434 -2.484 -1.120 -0.271 C14  1PD 21 
1PD O28  O28  O 0 1 N N N 93.267 9.703  53.168 -2.193 -2.302 -0.341 O28  1PD 22 
1PD N26  N26  N 0 1 N N N 94.312 9.630  51.126 -3.774 -0.735 -0.325 N26  1PD 23 
1PD C20  C20  C 0 1 N N N 93.634 10.815 50.626 -4.825 -1.745 -0.469 C20  1PD 24 
1PD C19  C19  C 0 1 N N N 92.400 10.427 49.804 -5.284 -2.204 0.916  C19  1PD 25 
1PD C21  C21  C 0 1 N N N 91.430 9.410  50.455 -6.382 -3.259 0.766  C21  1PD 26 
1PD C17  C17  C 0 1 N N N 90.759 9.939  51.730 -5.803 -4.507 0.097  C17  1PD 27 
1PD C16  C16  C 0 1 N N N 90.345 8.991  49.467 -6.927 -3.628 2.147  C16  1PD 28 
1PD N24  N24  N 0 1 N N N 95.183 9.053  50.257 -4.121 0.617  -0.245 N24  1PD 29 
1PD C10  C10  C 0 1 N N N 95.803 7.970  50.625 -3.204 1.550  -0.122 C10  1PD 30 
1PD C9   C9   C 0 1 Y N N 96.776 7.414  49.683 -3.606 2.970  -0.046 C9   1PD 31 
1PD S34  S34  S 0 1 Y N N 97.358 8.396  48.396 -2.752 4.331  -0.771 S34  1PD 32 
1PD C5   C5   C 0 1 Y N N 98.385 7.108  47.936 -3.928 5.409  -0.155 C5   1PD 33 
1PD N22  N22  N 0 1 Y N N 98.333 6.020  48.666 -4.828 4.762  0.507  N22  1PD 34 
1PD C4   C4   C 0 1 Y N N 97.421 6.207  49.679 -4.696 3.457  0.585  C4   1PD 35 
1PD H3   H3   H 0 1 N N N 96.342 7.230  59.129 4.600  -2.070 -0.562 H3   1PD 36 
1PD H18  H18  H 0 1 N N N 96.730 7.664  60.734 6.902  1.737  -0.023 H18  1PD 37 
1PD H18A H18A H 0 0 N N N 97.550 9.234  60.800 6.785  1.155  1.655  H18A 1PD 38 
1PD HN27 HN27 H 0 0 N N N 96.105 10.635 62.277 9.181  2.331  1.287  HN27 1PD 39 
1PD HN2A HN2A H 0 0 N N N 95.968 10.220 63.993 10.407 1.222  0.988  HN2A 1PD 40 
1PD H2   H2   H 0 1 N N N 94.028 10.861 59.029 5.019  1.942  0.857  H2   1PD 41 
1PD HN25 HN25 H 0 0 N N N 96.365 6.202  54.062 -0.344 -2.570 0.186  HN25 1PD 42 
1PD H1   H1   H 0 1 N N N 93.539 10.461 56.636 2.584  2.235  0.793  H1   1PD 43 
1PD HO32 HO32 H 0 0 N N N 96.511 5.709  51.513 -1.244 3.051  0.196  HO32 1PD 44 
1PD H20  H20  H 0 1 N N N 93.318 11.434 51.478 -5.670 -1.315 -1.007 H20  1PD 45 
1PD H20A H20A H 0 0 N N N 94.328 11.374 49.981 -4.436 -2.598 -1.025 H20A 1PD 46 
1PD H19  H19  H 0 1 N N N 91.829 11.349 49.619 -4.439 -2.634 1.455  H19  1PD 47 
1PD H19A H19A H 0 0 N N N 92.789 9.930  48.903 -5.673 -1.351 1.472  H19A 1PD 48 
1PD H21  H21  H 0 1 N N N 92.050 8.546  50.737 -7.189 -2.859 0.152  H21  1PD 49 
1PD H17  H17  H 0 1 N N N 91.516 10.066 52.518 -6.585 -5.258 -0.010 H17  1PD 50 
1PD H17A H17A H 0 0 N N N 90.284 10.908 51.519 -5.414 -4.244 -0.887 H17A 1PD 51 
1PD H17B H17B H 0 0 N N N 89.996 9.222  52.067 -4.996 -4.907 0.711  H17B 1PD 52 
1PD H16  H16  H 0 1 N N N 89.386 8.890  49.996 -7.340 -2.739 2.624  H16  1PD 53 
1PD H16A H16A H 0 0 N N N 90.251 9.754  48.680 -7.710 -4.379 2.040  H16A 1PD 54 
1PD H16B H16B H 0 0 N N N 90.616 8.027  49.013 -6.121 -4.028 2.761  H16B 1PD 55 
1PD H5   H5   H 0 1 N N N 99.045 7.187  47.085 -3.918 6.479  -0.299 H5   1PD 56 
1PD H4   H4   H 0 1 N N N 97.226 5.449  50.424 -5.398 2.827  1.112  H4   1PD 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 
1PD O31 S35  DOUB N N 1  
1PD S35 O30  DOUB N N 2  
1PD S35 C8   SING N N 3  
1PD S35 N25  SING N N 4  
1PD C8  C3   DOUB Y N 5  
1PD C8  C6   SING Y N 6  
1PD C3  C7   SING Y N 7  
1PD C7  O33  SING N N 8  
1PD C7  C2   DOUB N N 9  
1PD O33 C18  SING Y N 10 
1PD C18 C15  SING N N 11 
1PD C15 O29  DOUB N N 12 
1PD C15 N27  SING N N 13 
1PD C2  C1   SING N N 14 
1PD N25 C13  SING N N 15 
1PD C13 N23  DOUB N N 16 
1PD C13 C11  SING N N 17 
1PD N23 C6   SING N N 18 
1PD C6  C1   DOUB Y N 19 
1PD C11 C12  DOUB N N 20 
1PD C11 C14  SING N N 21 
1PD C12 O32  SING N N 22 
1PD C12 C10  SING N N 23 
1PD C14 O28  DOUB N N 24 
1PD C14 N26  SING N N 25 
1PD N26 C20  SING Y N 26 
1PD N26 N24  SING N N 27 
1PD C20 C19  SING N N 28 
1PD C19 C21  SING N N 29 
1PD C21 C17  SING N N 30 
1PD C21 C16  SING N N 31 
1PD N24 C10  DOUB N N 32 
1PD C10 C9   SING N N 33 
1PD C9  S34  SING N N 34 
1PD C9  C4   DOUB N N 35 
1PD S34 C5   SING N N 36 
1PD C5  N22  DOUB N N 37 
1PD N22 C4   SING N N 38 
1PD C3  H3   SING N N 39 
1PD C18 H18  SING N N 40 
1PD C18 H18A SING N N 41 
1PD N27 HN27 SING N N 42 
1PD N27 HN2A SING N N 43 
1PD C2  H2   SING N N 44 
1PD N25 HN25 SING N N 45 
1PD C1  H1   SING N N 46 
1PD O32 HO32 SING N N 47 
1PD C20 H20  SING N N 48 
1PD C20 H20A SING N N 49 
1PD C19 H19  SING N N 50 
1PD C19 H19A SING N N 51 
1PD C21 H21  SING N N 52 
1PD C17 H17  SING N N 53 
1PD C17 H17A SING Y N 54 
1PD C17 H17B SING Y N 55 
1PD C16 H16  SING Y N 56 
1PD C16 H16A SING Y N 57 
1PD C16 H16B SING N N 58 
1PD C5  H5   SING Y N 59 
1PD C4  H4   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 
1PD SMILES           ACDLabs              10.04 O=C4N(N=C(c1scnc1)C(O)=C4C3=Nc2c(cc(OCC(=O)N)cc2)S(=O)(=O)N3)CCC(C)C                                                                                                                               
1PD InChI            InChI                1.02b InChI=1/C21H22N6O6S2/c1-11(2)5-6-27-21(30)17(19(29)18(25-27)14-8-23-10-34-14)20-24-13-4-3-12(33-9-16(22)28)7-15(13)35(31,32)26-20/h3-4,7-8,10-11,29H,5-6,9H2,1-2H3,(H2,22,28)(H,24,26)/f/h26H,22H2 
1PD InChIKey         InChI                1.02b BHOZAPTZGMCFHG-LKZWBKFGCF                                                                                                                                                                          
1PD SMILES_CANONICAL CACTVS               3.341 CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4                                                                                                                               
1PD SMILES           CACTVS               3.341 CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4                                                                                                                               
1PD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N                                                                                                                               
1PD SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)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 
1PD "SYSTEMATIC NAME" ACDLabs              10.04 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide 
1PD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]oxy]ethanamide          
# 
