data_0PF
# 
_chem_comp.id                                    0PF 
_chem_comp.name                                  "1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-05 
_chem_comp.pdbx_modified_date                    2012-07-20 
_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                        367.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0PF 
_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        4EBW 
_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 
0PF C1  C1  C 0 1 N N N 13.075 9.125  18.422 7.503  -0.268 -1.273 C1  0PF 1  
0PF C2  C2  C 0 1 N N N 11.667 9.237  19.012 7.004  -0.170 0.171  C2  0PF 2  
0PF C3  C3  C 0 1 Y N N 11.187 7.888  19.519 5.522  0.102  0.172  C3  0PF 3  
0PF C4  C4  C 0 1 Y N N 10.214 7.208  18.796 5.061  1.406  0.163  C4  0PF 4  
0PF C5  C5  C 0 1 Y N N 9.762  5.982  19.231 3.704  1.660  0.164  C5  0PF 5  
0PF C6  C6  C 0 1 Y N N 10.276 5.425  20.405 2.799  0.601  0.176  C6  0PF 6  
0PF C7  C7  C 0 1 Y N N 11.252 6.109  21.139 3.270  -0.711 0.185  C7  0PF 7  
0PF C8  C8  C 0 1 Y N N 11.702 7.333  20.689 4.628  -0.954 0.178  C8  0PF 8  
0PF C9  C9  C 0 1 Y N N 9.765  4.110  20.863 1.340  0.868  0.178  C9  0PF 9  
0PF C10 C10 C 0 1 Y N N 9.511  3.082  19.951 0.869  2.182  0.163  C10 0PF 10 
0PF C11 C11 C 0 1 Y N N 9.040  1.875  20.395 -0.485 2.432  0.172  C11 0PF 11 
0PF C12 C12 C 0 1 Y N N 8.794  1.650  21.753 -1.402 1.384  0.191  C12 0PF 12 
0PF N13 N13 N 0 1 N N N 8.290  0.399  22.133 -2.762 1.711  0.218  N13 0PF 13 
0PF C14 C14 C 0 1 N N N 7.458  -0.427 21.241 -3.211 2.956  0.846  C14 0PF 14 
0PF S15 S15 S 0 1 N N N 8.597  -0.175 23.651 -3.868 0.669  -0.472 S15 0PF 15 
0PF O16 O16 O 0 1 N N N 7.444  -0.919 24.018 -5.078 0.804  0.261  O16 0PF 16 
0PF O17 O17 O 0 1 N N N 9.923  -0.686 23.616 -3.775 0.838  -1.879 O17 0PF 17 
0PF C18 C18 C 0 1 Y N N 8.648  1.258  24.674 -3.213 -0.929 -0.097 C18 0PF 18 
0PF C19 C19 C 0 1 Y N N 8.526  1.362  26.031 -3.820 -2.161 -0.028 C19 0PF 19 
0PF N20 N20 N 0 1 Y N N 8.643  2.632  26.333 -2.904 -3.050 0.291  N20 0PF 20 
0PF N21 N21 N 0 1 Y N N 8.853  3.393  25.166 -1.670 -2.393 0.436  N21 0PF 21 
0PF C22 C22 C 0 1 N N N 9.011  4.862  25.128 -0.394 -3.020 0.788  C22 0PF 22 
0PF C23 C23 C 0 1 N N N 10.466 5.269  25.370 0.334  -3.447 -0.488 C23 0PF 23 
0PF C24 C24 C 0 1 Y N N 8.837  2.515  24.127 -1.872 -1.080 0.192  C24 0PF 24 
0PF C25 C25 C 0 1 Y N N 9.036  2.690  22.669 -0.934 0.062  0.196  C25 0PF 25 
0PF C26 C26 C 0 1 Y N N 9.532  3.907  22.210 0.437  -0.189 0.189  C26 0PF 26 
0PF H1  H1  H 0 1 N N N 13.402 10.112 18.062 8.575  -0.464 -1.274 H1  0PF 27 
0PF H2  H2  H 0 1 N N N 13.770 8.769  19.197 6.984  -1.079 -1.782 H2  0PF 28 
0PF H3  H3  H 0 1 N N N 13.065 8.413  17.583 7.305  0.671  -1.790 H3  0PF 29 
0PF H4  H4  H 0 1 N N N 11.682 9.952  19.848 7.202  -1.109 0.688  H4  0PF 30 
0PF H5  H5  H 0 1 N N N 10.977 9.596  18.234 7.523  0.642  0.680  H5  0PF 31 
0PF H6  H6  H 0 1 N N N 9.812  7.641  17.892 5.763  2.226  0.154  H6  0PF 32 
0PF H7  H7  H 0 1 N N N 9.011  5.451  18.665 3.345  2.679  0.157  H7  0PF 33 
0PF H8  H8  H 0 1 N N N 11.649 5.683  22.049 2.572  -1.536 0.194  H8  0PF 34 
0PF H9  H9  H 0 1 N N N 12.458 7.865  21.247 4.994  -1.970 0.182  H9  0PF 35 
0PF H10 H10 H 0 1 N N N 9.686  3.239  18.897 1.569  3.004  0.145  H10 0PF 36 
0PF H11 H11 H 0 1 N N N 8.855  1.083  19.684 -0.839 3.453  0.164  H11 0PF 37 
0PF H12 H12 H 0 1 N N N 7.160  -1.347 21.765 -3.223 3.753  0.104  H12 0PF 38 
0PF H13 H13 H 0 1 N N N 6.560  0.137  20.951 -4.215 2.818  1.248  H13 0PF 39 
0PF H14 H14 H 0 1 N N N 8.034  -0.688 20.341 -2.529 3.222  1.654  H14 0PF 40 
0PF H15 H15 H 0 1 N N N 8.364  0.550  26.724 -4.866 -2.363 -0.206 H15 0PF 41 
0PF H16 H16 H 0 1 N N N 8.695  5.231  24.141 0.222  -2.307 1.336  H16 0PF 42 
0PF H17 H17 H 0 1 N N N 8.378  5.311  25.908 -0.578 -3.895 1.411  H17 0PF 43 
0PF H18 H18 H 0 1 N N N 10.551 6.365  25.336 1.284  -3.913 -0.226 H18 0PF 44 
0PF H19 H19 H 0 1 N N N 10.789 4.907  26.357 -0.282 -4.160 -1.036 H19 0PF 45 
0PF H20 H20 H 0 1 N N N 11.105 4.827  24.591 0.519  -2.572 -1.111 H20 0PF 46 
0PF H21 H21 H 0 1 N N N 9.737  4.700  22.914 0.799  -1.206 0.198  H21 0PF 47 
# 
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 
0PF C1  C2  SING N N 1  
0PF C4  C5  DOUB Y N 2  
0PF C4  C3  SING Y N 3  
0PF C2  C3  SING N N 4  
0PF C5  C6  SING Y N 5  
0PF C3  C8  DOUB Y N 6  
0PF C10 C11 DOUB Y N 7  
0PF C10 C9  SING Y N 8  
0PF C11 C12 SING Y N 9  
0PF C6  C9  SING N N 10 
0PF C6  C7  DOUB Y N 11 
0PF C8  C7  SING Y N 12 
0PF C9  C26 DOUB Y N 13 
0PF C14 N13 SING N N 14 
0PF C12 N13 SING N N 15 
0PF C12 C25 DOUB Y N 16 
0PF N13 S15 SING N N 17 
0PF C26 C25 SING Y N 18 
0PF C25 C24 SING N N 19 
0PF O17 S15 DOUB N N 20 
0PF S15 O16 DOUB N N 21 
0PF S15 C18 SING N N 22 
0PF C24 C18 DOUB Y N 23 
0PF C24 N21 SING Y N 24 
0PF C18 C19 SING Y N 25 
0PF C22 N21 SING N N 26 
0PF C22 C23 SING N N 27 
0PF N21 N20 SING Y N 28 
0PF C19 N20 DOUB Y N 29 
0PF C1  H1  SING N N 30 
0PF C1  H2  SING N N 31 
0PF C1  H3  SING N N 32 
0PF C2  H4  SING N N 33 
0PF C2  H5  SING N N 34 
0PF C4  H6  SING N N 35 
0PF C5  H7  SING N N 36 
0PF C7  H8  SING N N 37 
0PF C8  H9  SING N N 38 
0PF C10 H10 SING N N 39 
0PF C11 H11 SING N N 40 
0PF C14 H12 SING N N 41 
0PF C14 H13 SING N N 42 
0PF C14 H14 SING N N 43 
0PF C19 H15 SING N N 44 
0PF C22 H16 SING N N 45 
0PF C22 H17 SING N N 46 
0PF C23 H18 SING N N 47 
0PF C23 H19 SING N N 48 
0PF C23 H20 SING N N 49 
0PF C26 H21 SING N N 50 
# 
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 
0PF SMILES           ACDLabs              12.01 "O=S2(=O)c1cnn(c1c4c(N2C)ccc(c3ccc(cc3)CC)c4)CC"                                                                            
0PF InChI            InChI                1.03  "InChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3" 
0PF InChIKey         InChI                1.03  LWMFYSSKMYKGNI-UHFFFAOYSA-N                                                                                                 
0PF SMILES_CANONICAL CACTVS               3.370 "CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4"                                                                            
0PF SMILES           CACTVS               3.370 "CCn1ncc2c1c3cc(ccc3N(C)[S]2(=O)=O)c4ccc(CC)cc4"                                                                            
0PF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C"                                                                           
0PF SMILES           "OpenEye OEToolkits" 1.7.6 "CCc1ccc(cc1)c2ccc3c(c2)-c4c(cnn4CC)S(=O)(=O)N3C"                                                                           
# 
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 
0PF "SYSTEMATIC NAME" ACDLabs              12.01 "1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide" 
0PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-ethyl-8-(4-ethylphenyl)-5-methyl-pyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0PF "Create component" 2012-04-05 RCSB 
# 
