data_1BR # _chem_comp.id 1BR _chem_comp.name "N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-28 _chem_comp.pdbx_modified_date 2013-02-01 _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 410.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BR _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 4I4F _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 1BR C1 C1 C 0 1 N N N -10.318 -1.107 -15.577 4.616 2.704 -0.979 C1 1BR 1 1BR N2 N2 N 0 1 N N N -11.102 0.019 -15.094 4.178 1.491 -0.284 N2 1BR 2 1BR C3 C3 C 0 1 Y N N -11.079 1.269 -15.769 2.816 1.166 -0.217 C3 1BR 3 1BR C4 C4 C 0 1 Y N N -11.068 1.250 -17.173 1.898 2.212 -0.217 C4 1BR 4 1BR C5 C5 C 0 1 Y N N -10.978 2.466 -17.881 0.543 1.958 -0.167 C5 1BR 5 1BR C6 C6 C 0 1 Y N N -10.910 3.687 -17.176 0.077 0.650 -0.118 C6 1BR 6 1BR N7 N7 N 0 1 N N N -10.875 4.904 -17.895 -1.299 0.397 -0.075 N7 1BR 7 1BR C8 C8 C 0 1 N N N -10.184 6.143 -17.424 -2.250 1.512 -0.082 C8 1BR 8 1BR C9 C9 C 0 1 Y N N -9.771 6.880 -18.698 -3.656 0.974 -0.030 C9 1BR 9 1BR C10 C10 C 0 1 Y N N -8.701 6.381 -19.441 -4.270 0.761 1.190 C10 1BR 10 1BR C11 C11 C 0 1 Y N N -8.303 7.025 -20.604 -5.560 0.267 1.238 C11 1BR 11 1BR C12 C12 C 0 1 Y N N -9.002 8.152 -21.059 -6.236 -0.014 0.066 C12 1BR 12 1BR C13 C13 C 0 1 Y N N -10.064 8.655 -20.303 -5.623 0.199 -1.155 C13 1BR 13 1BR C14 C14 C 0 1 Y N N -10.477 8.001 -19.116 -4.335 0.698 -1.202 C14 1BR 14 1BR C15 C15 C 0 1 N N N -8.559 8.814 -22.359 -7.642 -0.554 0.118 C15 1BR 15 1BR C16 C16 C 0 1 N N N -8.732 7.823 -23.531 -8.156 -0.777 -1.306 C16 1BR 16 1BR C17 C17 C 0 1 N N N -9.396 10.056 -22.679 -7.651 -1.882 0.877 C17 1BR 17 1BR C18 C18 C 0 1 N N N -7.089 9.254 -22.277 -8.548 0.450 0.835 C18 1BR 18 1BR C19 C19 C 0 1 Y N N -10.947 3.696 -15.787 0.976 -0.403 -0.112 C19 1BR 19 1BR C20 C20 C 0 1 Y N N -10.996 2.491 -15.058 2.349 -0.154 -0.154 C20 1BR 20 1BR C21 C21 C 0 1 Y N N -11.006 2.493 -13.571 3.287 -1.295 -0.111 C21 1BR 21 1BR C22 C22 C 0 1 Y N N -11.401 1.365 -12.859 4.633 -1.131 0.149 C22 1BR 22 1BR C23 C23 C 0 1 Y N N -11.289 1.615 -11.496 5.239 -2.365 0.126 C23 1BR 23 1BR N24 N24 N 0 1 Y N N -10.812 2.826 -11.352 4.318 -3.267 -0.138 N24 1BR 24 1BR N25 N25 N 0 1 Y N N -10.637 3.396 -12.620 3.082 -2.617 -0.292 N25 1BR 25 1BR C26 C26 C 0 1 N N N -10.124 4.749 -12.800 1.800 -3.259 -0.596 C26 1BR 26 1BR S27 S27 S 0 1 N N N -11.939 -0.072 -13.679 5.295 0.478 0.431 S27 1BR 27 1BR O28 O28 O 0 1 N N N -13.314 0.142 -14.033 6.491 0.577 -0.330 O28 1BR 28 1BR O29 O29 O 0 1 N N N -11.600 -1.266 -12.994 5.230 0.711 1.831 O29 1BR 29 1BR H1 H1 H 0 1 N N N -10.399 -1.942 -14.866 5.702 2.780 -0.927 H1 1BR 30 1BR H2 H2 H 0 1 N N N -10.698 -1.424 -16.559 4.305 2.658 -2.022 H2 1BR 31 1BR H3 H3 H 0 1 N N N -9.264 -0.806 -15.671 4.168 3.577 -0.504 H3 1BR 32 1BR H4 H4 H 0 1 N N N -11.128 0.312 -17.706 2.250 3.232 -0.256 H4 1BR 33 1BR H5 H5 H 0 1 N N N -10.961 2.463 -18.961 -0.158 2.780 -0.167 H5 1BR 34 1BR H6 H6 H 0 1 N N N -11.831 5.164 -18.031 -1.624 -0.516 -0.040 H6 1BR 35 1BR H7 H7 H 0 1 N N N -9.299 5.886 -16.823 -2.071 2.147 0.786 H7 1BR 36 1BR H8 H8 H 0 1 N N N -10.868 6.762 -16.825 -2.118 2.096 -0.993 H8 1BR 37 1BR H9 H9 H 0 1 N N N -8.182 5.493 -19.111 -3.742 0.981 2.106 H9 1BR 38 1BR H10 H10 H 0 1 N N N -7.453 6.657 -21.160 -6.040 0.101 2.191 H10 1BR 39 1BR H11 H11 H 0 1 N N N -10.574 9.550 -20.626 -6.151 -0.021 -2.070 H11 1BR 40 1BR H12 H12 H 0 1 N N N -11.321 8.365 -18.549 -3.855 0.865 -2.156 H12 1BR 41 1BR H13 H13 H 0 1 N N N -8.142 6.915 -23.335 -8.150 0.169 -1.847 H13 1BR 42 1BR H14 H14 H 0 1 N N N -9.794 7.555 -23.631 -7.511 -1.492 -1.817 H14 1BR 43 1BR H15 H15 H 0 1 N N N -8.383 8.292 -24.463 -9.173 -1.168 -1.268 H15 1BR 44 1BR H16 H16 H 0 1 N N N -9.296 10.786 -21.862 -8.668 -2.272 0.915 H16 1BR 45 1BR H17 H17 H 0 1 N N N -9.041 10.505 -23.618 -7.006 -2.597 0.367 H17 1BR 46 1BR H18 H18 H 0 1 N N N -10.452 9.768 -22.787 -7.285 -1.723 1.892 H18 1BR 47 1BR H19 H19 H 0 1 N N N -6.963 9.960 -21.443 -8.542 1.396 0.294 H19 1BR 48 1BR H20 H20 H 0 1 N N N -6.451 8.373 -22.111 -9.565 0.059 0.872 H20 1BR 49 1BR H21 H21 H 0 1 N N N -6.800 9.744 -23.219 -8.182 0.609 1.849 H21 1BR 50 1BR H22 H22 H 0 1 N N N -10.938 4.638 -15.259 0.614 -1.420 -0.073 H22 1BR 51 1BR H23 H23 H 0 1 N N N -11.549 0.933 -10.700 6.288 -2.559 0.295 H23 1BR 52 1BR H24 H24 H 0 1 N N N -9.918 5.197 -11.817 1.585 -3.156 -1.659 H24 1BR 53 1BR H25 H25 H 0 1 N N N -9.195 4.714 -13.389 1.853 -4.316 -0.336 H25 1BR 54 1BR H26 H26 H 0 1 N N N -10.872 5.357 -13.331 1.009 -2.782 -0.017 H26 1BR 55 # 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 1BR C16 C15 SING N N 1 1BR C17 C15 SING N N 2 1BR C15 C18 SING N N 3 1BR C15 C12 SING N N 4 1BR C12 C11 DOUB Y N 5 1BR C12 C13 SING Y N 6 1BR C11 C10 SING Y N 7 1BR C13 C14 DOUB Y N 8 1BR C10 C9 DOUB Y N 9 1BR C14 C9 SING Y N 10 1BR C9 C8 SING N N 11 1BR N7 C8 SING N N 12 1BR N7 C6 SING N N 13 1BR C5 C6 DOUB Y N 14 1BR C5 C4 SING Y N 15 1BR C6 C19 SING Y N 16 1BR C4 C3 DOUB Y N 17 1BR C19 C20 DOUB Y N 18 1BR C3 N2 SING N N 19 1BR C3 C20 SING Y N 20 1BR C1 N2 SING N N 21 1BR N2 S27 SING N N 22 1BR C20 C21 SING N N 23 1BR O28 S27 DOUB N N 24 1BR S27 O29 DOUB N N 25 1BR S27 C22 SING N N 26 1BR C21 C22 DOUB Y N 27 1BR C21 N25 SING Y N 28 1BR C22 C23 SING Y N 29 1BR C26 N25 SING N N 30 1BR N25 N24 SING Y N 31 1BR C23 N24 DOUB Y N 32 1BR C1 H1 SING N N 33 1BR C1 H2 SING N N 34 1BR C1 H3 SING N N 35 1BR C4 H4 SING N N 36 1BR C5 H5 SING N N 37 1BR N7 H6 SING N N 38 1BR C8 H7 SING N N 39 1BR C8 H8 SING N N 40 1BR C10 H9 SING N N 41 1BR C11 H10 SING N N 42 1BR C13 H11 SING N N 43 1BR C14 H12 SING N N 44 1BR C16 H13 SING N N 45 1BR C16 H14 SING N N 46 1BR C16 H15 SING N N 47 1BR C17 H16 SING N N 48 1BR C17 H17 SING N N 49 1BR C17 H18 SING N N 50 1BR C18 H19 SING N N 51 1BR C18 H20 SING N N 52 1BR C18 H21 SING N N 53 1BR C19 H22 SING N N 54 1BR C23 H23 SING N N 55 1BR C26 H24 SING N N 56 1BR C26 H25 SING N N 57 1BR C26 H26 SING N N 58 # 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 1BR SMILES ACDLabs 12.01 "O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C" 1BR InChI InChI 1.03 "InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3" 1BR InChIKey InChI 1.03 AVFJKWOKOZKXRX-UHFFFAOYSA-N 1BR SMILES_CANONICAL CACTVS 3.370 "Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O" 1BR SMILES CACTVS 3.370 "Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O" 1BR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)S(=O)(=O)N3C" 1BR SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)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 1BR "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide" 1BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(4-tert-butylphenyl)methyl]-1,5-dimethyl-4,4-bis(oxidanylidene)pyrazolo[4,3-c][2,1]benzothiazin-8-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1BR "Create component" 2012-11-28 RCSB 1BR "Initial release" 2013-02-01 RCSB #