data_N3H
# 
_chem_comp.id                                    N3H 
_chem_comp.name                                  N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N5 O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-28 
_chem_comp.pdbx_modified_date                    2009-02-27 
_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                        537.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N3H 
_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        3CDE 
_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 
N3H C4   C4   C 0 1 Y N N 97.191 8.474  51.005 4.574  3.614  1.069  C4   N3H 1  
N3H C5   C5   C 0 1 Y N N 96.313 8.306  61.249 -3.937 -1.383 -0.136 C5   N3H 2  
N3H C6   C6   C 0 1 Y N N 98.297 6.446  50.765 3.910  5.506  -0.039 C6   N3H 3  
N3H C7   C7   C 0 1 Y N N 95.069 9.017  59.254 -2.020 0.077  -0.297 C7   N3H 4  
N3H C8   C8   C 0 1 Y N N 95.789 9.402  61.965 -4.760 -0.346 -0.570 C8   N3H 5  
N3H C10  C10  C 0 1 Y N N 96.834 7.846  52.180 3.639  3.034  0.289  C10  N3H 6  
N3H C13  C13  C 0 1 N N N 95.919 7.760  54.624 1.944  1.195  0.129  C13  N3H 7  
N3H C15  C15  C 0 1 N N N 94.413 9.617  55.168 2.682  -1.104 0.306  C15  N3H 8  
N3H C17  C17  C 0 1 N N N 90.610 9.273  52.297 7.370  -3.336 -1.914 C17  N3H 9  
N3H C20  C20  C 0 1 N N N 93.866 11.245 53.387 5.032  -1.640 0.629  C20  N3H 10 
N3H C21  C21  C 0 1 N N N 92.086 9.685  52.284 6.725  -3.042 -0.558 C21  N3H 11 
N3H O31  O31  O 0 1 N N N 95.736 7.132  63.956 -8.483 0.001  -0.402 O31  N3H 12 
N3H S35  S35  S 0 1 N N N 96.304 8.373  64.470 -7.207 0.568  -0.138 S35  N3H 13 
N3H O30  O30  O 0 1 N N N 95.918 8.866  65.772 -6.804 1.784  -0.752 O30  N3H 14 
N3H C18  C18  C 0 1 N N N 98.075 8.233  64.525 -6.892 0.622  1.648  C18  N3H 15 
N3H N26  N26  N 0 1 N N N 96.125 9.652  63.334 -6.135 -0.556 -0.713 N26  N3H 16 
N3H C3   C3   C 0 1 Y N N 94.926 10.298 61.332 -4.210 0.897  -0.862 C3   N3H 17 
N3H C9   C9   C 0 1 Y N N 95.939 8.130  59.903 -2.590 -1.167 0.001  C9   N3H 18 
N3H S34  S34  S 0 1 N N N 96.558 6.754  58.989 -1.508 -2.446 0.570  S34  N3H 19 
N3H O28  O28  O 0 1 N N N 97.962 6.641  59.312 -1.453 -2.343 1.986  O28  N3H 20 
N3H O29  O29  O 0 1 N N N 95.657 5.639  59.231 -1.871 -3.634 -0.120 O29  N3H 21 
N3H N24  N24  N 0 1 N N N 96.339 7.229  57.382 -0.013 -1.978 -0.012 N24  N3H 22 
N3H C14  C14  C 0 1 N N N 95.397 8.232  57.043 0.242  -0.615 -0.027 C14  N3H 23 
N3H N22  N22  N 0 1 N N N 94.676 8.891  57.912 -0.682 0.282  -0.177 N22  N3H 24 
N3H C2   C2   C 0 1 Y N N 94.569 10.111 59.990 -2.856 1.114  -0.729 C2   N3H 25 
N3H C12  C12  C 0 1 N N N 95.285 8.481  55.588 1.634  -0.164 0.137  C12  N3H 26 
N3H O32  O32  O 0 1 N N N 96.407 6.485  54.811 0.970  2.119  -0.030 O32  N3H 27 
N3H O27  O27  O 0 1 N N N 93.657 10.172 55.975 2.439  -2.299 0.316  O27  N3H 28 
N3H N25  N25  N 0 1 N N N 94.555 10.061 53.866 3.948  -0.669 0.454  N25  N3H 29 
N3H C19  C19  C 0 1 N N N 92.382 10.941 53.136 5.594  -2.028 -0.740 C19  N3H 30 
N3H C16  C16  C 0 1 N N N 92.556 9.907  50.837 6.160  -4.337 0.030  C16  N3H 31 
N3H N23  N23  N 0 1 N N N 95.346 9.462  52.941 4.240  0.699  0.455  N23  N3H 32 
N3H C11  C11  C 0 1 N N N 96.001 8.391  53.263 3.294  1.597  0.296  C11  N3H 33 
N3H S33  S33  S 0 1 Y N N 97.526 6.284  52.288 2.894  4.253  -0.737 S33  N3H 34 
N3H C1   C1   C 0 1 Y N N 98.028 7.664  50.184 4.717  4.973  0.883  C1   N3H 35 
N3H H4   H4   H 0 1 N N N 96.871 9.470  50.737 5.160  3.059  1.786  H4   N3H 36 
N3H H5   H5   H 0 1 N N N 96.990 7.613  61.725 -4.359 -2.349 0.097  H5   N3H 37 
N3H H6   H6   H 0 1 N N N 98.918 5.685  50.316 3.886  6.550  -0.314 H6   N3H 38 
N3H H17  H17  H 0 1 N N N 90.265 9.174  53.337 7.773  -2.414 -2.332 H17  N3H 39 
N3H H17A H17A H 0 0 N N N 90.011 10.040 51.784 8.176  -4.058 -1.784 H17A N3H 40 
N3H H17B H17B H 0 0 N N N 90.494 8.309  51.780 6.620  -3.746 -2.591 H17B N3H 41 
N3H H20  H20  H 0 1 N N N 93.948 12.040 54.143 5.823  -1.196 1.234  H20  N3H 42 
N3H H20A H20A H 0 0 N N N 94.328 11.567 52.442 4.646  -2.528 1.129  H20A N3H 43 
N3H H21  H21  H 0 1 N N N 92.647 8.857  52.743 7.475  -2.632 0.120  H21  N3H 44 
N3H H18  H18  H 0 1 N N N 98.473 8.204  63.500 -6.967 -0.384 2.060  H18  N3H 45 
N3H H18A H18A H 0 0 N N N 98.495 9.100  65.057 -5.892 1.016  1.829  H18A N3H 46 
N3H H18B H18B H 0 0 N N N 98.353 7.309  65.052 -7.629 1.266  2.127  H18B N3H 47 
N3H HN26 HN26 H 0 0 N N N 97.010 10.118 63.312 -6.460 -1.359 -1.148 HN26 N3H 48 
N3H H3   H3   H 0 1 N N N 94.531 11.141 61.880 -4.851 1.700  -1.196 H3   N3H 49 
N3H HN24 HN24 H 0 0 N N N 96.881 6.797  56.661 0.640  -2.624 -0.322 HN24 N3H 50 
N3H H2   H2   H 0 1 N N N 93.902 10.814 59.513 -2.440 2.083  -0.957 H2   N3H 51 
N3H HO32 HO32 H 0 0 N N N 96.519 6.062  53.968 1.274  3.032  0.063  HO32 N3H 52 
N3H H19  H19  H 0 1 N N N 91.906 10.793 54.117 4.803  -2.471 -1.345 H19  N3H 53 
N3H H19A H19A H 0 0 N N N 91.992 11.794 52.562 5.979  -1.139 -1.240 H19A N3H 54 
N3H H16  H16  H 0 1 N N N 91.682 9.960  50.171 5.701  -4.127 0.996  H16  N3H 55 
N3H H16A H16A H 0 0 N N N 93.121 10.849 50.776 5.411  -4.746 -0.647 H16A N3H 56 
N3H H16B H16B H 0 0 N N N 93.201 9.071  50.529 6.966  -5.059 0.160  H16B N3H 57 
N3H H1   H1   H 0 1 N N N 98.406 7.970  49.220 5.429  5.562  1.442  H1   N3H 58 
# 
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 
N3H C4  C10  DOUB Y N 1  
N3H C4  C1   SING Y N 2  
N3H C5  C8   DOUB N N 3  
N3H C5  C9   SING Y N 4  
N3H C6  S33  SING Y N 5  
N3H C6  C1   DOUB N N 6  
N3H C7  C9   DOUB Y N 7  
N3H C7  N22  SING Y N 8  
N3H C7  C2   SING N N 9  
N3H C8  N26  SING Y N 10 
N3H C8  C3   SING N N 11 
N3H C10 C11  SING Y N 12 
N3H C10 S33  SING N N 13 
N3H C13 C12  DOUB Y N 14 
N3H C13 O32  SING N N 15 
N3H C13 C11  SING Y N 16 
N3H C15 C12  SING N N 17 
N3H C15 O27  DOUB N N 18 
N3H C15 N25  SING N N 19 
N3H C17 C21  SING N N 20 
N3H C20 N25  SING N N 21 
N3H C20 C19  SING N N 22 
N3H C21 C19  SING N N 23 
N3H C21 C16  SING N N 24 
N3H O31 S35  DOUB N N 25 
N3H S35 O30  DOUB N N 26 
N3H S35 C18  SING N N 27 
N3H S35 N26  SING N N 28 
N3H C3  C2   DOUB N N 29 
N3H C9  S34  SING N N 30 
N3H S34 O28  DOUB N N 31 
N3H S34 O29  DOUB N N 32 
N3H S34 N24  SING N N 33 
N3H N24 C14  SING N N 34 
N3H C14 N22  DOUB N N 35 
N3H C14 C12  SING N N 36 
N3H N25 N23  SING N N 37 
N3H N23 C11  DOUB N N 38 
N3H C4  H4   SING N N 39 
N3H C5  H5   SING N N 40 
N3H C6  H6   SING N N 41 
N3H C17 H17  SING Y N 42 
N3H C17 H17A SING N N 43 
N3H C17 H17B SING N N 44 
N3H C20 H20  SING N N 45 
N3H C20 H20A SING N N 46 
N3H C21 H21  SING N N 47 
N3H C18 H18  SING N N 48 
N3H C18 H18A SING N N 49 
N3H C18 H18B SING N N 50 
N3H N26 HN26 SING N N 51 
N3H C3  H3   SING N N 52 
N3H N24 HN24 SING N N 53 
N3H C2  H2   SING N N 54 
N3H O32 HO32 SING N N 55 
N3H C19 H19  SING N N 56 
N3H C19 H19A SING N N 57 
N3H C16 H16  SING N N 58 
N3H C16 H16A SING N N 59 
N3H C16 H16B SING N N 60 
N3H C1  H1   SING N N 61 
# 
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 
N3H SMILES           ACDLabs              10.04 O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C                                                                                                            
N3H InChI            InChI                1.02b InChI=1/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25)/f/h25H 
N3H InChIKey         InChI                1.02b UNKTYNIAIAATDF-LNNLXFCOCX                                                                                                                                                        
N3H SMILES_CANONICAL CACTVS               3.341 CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4                                                                                                        
N3H SMILES           CACTVS               3.341 CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4                                                                                                        
N3H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C                                                                                                          
N3H SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C                                                                                                          
# 
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 
N3H "SYSTEMATIC NAME" ACDLabs              10.04 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide 
N3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide          
# 
