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 #