data_1BQ # _chem_comp.id 1BQ _chem_comp.name "[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N4 O4 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 2013-03-01 _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 466.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BQ _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 4I4E _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 1BQ C1 C1 C 0 1 N N N 9.290 3.458 24.361 -5.694 0.554 2.731 C1 1BQ 1 1BQ N2 N2 N 0 1 N N N 7.918 3.594 24.873 -5.271 0.327 1.347 N2 1BQ 2 1BQ C3 C3 C 0 1 Y N N 7.354 2.591 25.688 -3.941 0.534 0.973 C3 1BQ 3 1BQ C4 C4 C 0 1 Y N N 8.201 1.777 26.459 -3.218 1.507 1.662 C4 1BQ 4 1BQ C5 C5 C 0 1 Y N N 7.673 0.790 27.272 -1.899 1.750 1.356 C5 1BQ 5 1BQ C6 C6 C 0 1 Y N N 6.281 0.568 27.344 -1.265 1.022 0.347 C6 1BQ 6 1BQ C7 C7 C 0 1 Y N N 5.426 1.374 26.594 -1.975 0.053 -0.354 C7 1BQ 7 1BQ C8 C8 C 0 1 Y N N 5.964 2.377 25.780 -3.313 -0.190 -0.052 C8 1BQ 8 1BQ C9 C9 C 0 1 Y N N 5.034 3.194 25.007 -4.055 -1.197 -0.839 C9 1BQ 9 1BQ N10 N10 N 0 1 Y N N 3.736 2.996 24.762 -3.620 -2.159 -1.681 N10 1BQ 10 1BQ N12 N12 N 0 1 Y N N 3.289 4.061 23.963 -4.747 -2.841 -2.171 N12 1BQ 11 1BQ C13 C13 C 0 1 Y N N 4.289 4.898 23.752 -5.826 -2.308 -1.639 C13 1BQ 12 1BQ C14 C14 C 0 1 Y N N 5.386 4.387 24.398 -5.432 -1.287 -0.807 C14 1BQ 13 1BQ S15 S15 S 0 1 N N N 7.042 4.981 24.514 -6.371 -0.189 0.204 S15 1BQ 14 1BQ O16 O16 O 0 1 N N N 7.116 5.830 25.657 -7.339 -0.977 0.884 O16 1BQ 15 1BQ O17 O17 O 0 1 N N N 7.380 5.451 23.218 -6.692 0.940 -0.597 O17 1BQ 16 1BQ C18 C18 C 0 1 Y N N 5.720 -0.478 28.245 0.158 1.280 0.025 C18 1BQ 17 1BQ C19 C19 C 0 1 Y N N 4.331 -0.689 28.361 0.867 2.253 0.731 C19 1BQ 18 1BQ C20 C20 C 0 1 Y N N 3.839 -1.664 29.217 2.188 2.494 0.432 C20 1BQ 19 1BQ C21 C21 C 0 1 Y N N 4.742 -2.436 29.970 2.821 1.763 -0.578 C21 1BQ 20 1BQ C22 C22 C 0 1 Y N N 6.117 -2.200 29.875 2.110 0.789 -1.283 C22 1BQ 21 1BQ C23 C23 C 0 1 Y N N 6.603 -1.237 29.013 0.789 0.546 -0.980 C23 1BQ 22 1BQ C24 C24 C 0 1 N N N 4.297 -3.465 30.937 4.239 2.021 -0.899 C24 1BQ 23 1BQ O25 O25 O 0 1 N N N 3.714 -3.074 31.932 4.618 3.158 -1.106 O25 1BQ 24 1BQ N26 N26 N 0 1 N N N 4.533 -4.785 30.792 5.112 0.997 -0.964 N26 1BQ 25 1BQ C27 C27 C 0 1 N N N 4.067 -5.729 31.826 6.541 1.245 -1.201 C27 1BQ 26 1BQ C28 C28 C 0 1 N N N 3.284 -6.906 31.224 7.350 0.561 -0.094 C28 1BQ 27 1BQ C29 C29 C 0 1 N N N 3.928 -7.424 29.934 6.971 -0.920 -0.032 C29 1BQ 28 1BQ C30 C30 C 0 1 N N N 2.999 -8.442 29.278 7.802 -1.614 1.049 C30 1BQ 29 1BQ C31 C31 C 0 1 N N N 3.749 -9.772 29.306 7.515 -3.116 1.028 C31 1BQ 30 1BQ O32 O32 O 0 1 N N N 4.337 -9.971 28.020 8.291 -3.764 2.037 O32 1BQ 31 1BQ C33 C33 C 0 1 N N N 4.223 -6.278 28.958 5.484 -1.055 0.304 C33 1BQ 32 1BQ C34 C34 C 0 1 N N N 5.229 -5.344 29.621 4.655 -0.389 -0.792 C34 1BQ 33 1BQ H1 H1 H 0 1 N N N 9.554 4.352 23.777 -6.016 1.589 2.847 H1 1BQ 34 1BQ H2 H2 H 0 1 N N N 9.987 3.352 25.205 -6.522 -0.112 2.972 H2 1BQ 35 1BQ H3 H3 H 0 1 N N N 9.355 2.568 23.718 -4.860 0.355 3.404 H3 1BQ 36 1BQ H4 H4 H 0 1 N N N 9.270 1.923 26.417 -3.699 2.075 2.445 H4 1BQ 37 1BQ H5 H5 H 0 1 N N N 8.338 0.178 27.863 -1.352 2.508 1.898 H5 1BQ 38 1BQ H6 H6 H 0 1 N N N 4.357 1.226 26.641 -1.488 -0.512 -1.135 H6 1BQ 39 1BQ H7 H7 H 0 1 N N N 3.183 2.229 25.088 -2.696 -2.345 -1.908 H7 1BQ 40 1BQ H8 H8 H 0 1 N N N 4.250 5.813 23.179 -6.844 -2.619 -1.823 H8 1BQ 41 1BQ H9 H9 H 0 1 N N N 3.646 -0.089 27.781 0.378 2.818 1.511 H9 1BQ 42 1BQ H10 H10 H 0 1 N N N 2.775 -1.828 29.304 2.737 3.248 0.978 H10 1BQ 43 1BQ H11 H11 H 0 1 N N N 6.803 -2.775 30.480 2.597 0.224 -2.064 H11 1BQ 44 1BQ H12 H12 H 0 1 N N N 7.667 -1.071 28.933 0.241 -0.210 -1.522 H12 1BQ 45 1BQ H13 H13 H 0 1 N N N 4.941 -6.123 32.366 6.827 0.835 -2.169 H13 1BQ 46 1BQ H14 H14 H 0 1 N N N 3.414 -5.191 32.529 6.732 2.318 -1.186 H14 1BQ 47 1BQ H15 H15 H 0 1 N N N 2.259 -6.574 31.001 8.414 0.656 -0.310 H15 1BQ 48 1BQ H16 H16 H 0 1 N N N 3.252 -7.724 31.959 7.130 1.034 0.863 H16 1BQ 49 1BQ H17 H17 H 0 1 N N N 4.875 -7.922 30.188 7.169 -1.386 -0.997 H17 1BQ 50 1BQ H18 H18 H 0 1 N N N 2.780 -8.148 28.241 8.862 -1.444 0.858 H18 1BQ 51 1BQ H19 H19 H 0 1 N N N 2.058 -8.521 29.843 7.540 -1.208 2.026 H19 1BQ 52 1BQ H20 H20 H 0 1 N N N 3.049 -10.591 29.528 6.456 -3.287 1.219 H20 1BQ 53 1BQ H21 H21 H 0 1 N N N 4.534 -9.742 30.076 7.778 -3.523 0.051 H21 1BQ 54 1BQ H22 H22 H 0 1 N N N 4.811 -10.794 28.012 8.160 -4.721 2.082 H22 1BQ 55 1BQ H23 H23 H 0 1 N N N 3.296 -5.730 28.734 5.218 -2.109 0.372 H23 1BQ 56 1BQ H24 H24 H 0 1 N N N 4.645 -6.681 28.026 5.285 -0.567 1.258 H24 1BQ 57 1BQ H25 H25 H 0 1 N N N 6.123 -5.902 29.935 3.602 -0.395 -0.509 H25 1BQ 58 1BQ H26 H26 H 0 1 N N N 5.523 -4.541 28.929 4.786 -0.930 -1.730 H26 1BQ 59 # 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 1BQ O17 S15 DOUB N N 1 1BQ C13 N12 DOUB Y N 2 1BQ C13 C14 SING Y N 3 1BQ N12 N10 SING Y N 4 1BQ C1 N2 SING N N 5 1BQ C14 S15 SING N N 6 1BQ C14 C9 DOUB Y N 7 1BQ S15 N2 SING N N 8 1BQ S15 O16 DOUB N N 9 1BQ N10 C9 SING Y N 10 1BQ N2 C3 SING N N 11 1BQ C9 C8 SING N N 12 1BQ C3 C8 DOUB Y N 13 1BQ C3 C4 SING Y N 14 1BQ C8 C7 SING Y N 15 1BQ C4 C5 DOUB Y N 16 1BQ C7 C6 DOUB Y N 17 1BQ C5 C6 SING Y N 18 1BQ C6 C18 SING N N 19 1BQ O32 C31 SING N N 20 1BQ C18 C19 DOUB Y N 21 1BQ C18 C23 SING Y N 22 1BQ C19 C20 SING Y N 23 1BQ C33 C34 SING N N 24 1BQ C33 C29 SING N N 25 1BQ C23 C22 DOUB Y N 26 1BQ C20 C21 DOUB Y N 27 1BQ C30 C31 SING N N 28 1BQ C30 C29 SING N N 29 1BQ C34 N26 SING N N 30 1BQ C22 C21 SING Y N 31 1BQ C29 C28 SING N N 32 1BQ C21 C24 SING N N 33 1BQ N26 C24 SING N N 34 1BQ N26 C27 SING N N 35 1BQ C24 O25 DOUB N N 36 1BQ C28 C27 SING N N 37 1BQ C1 H1 SING N N 38 1BQ C1 H2 SING N N 39 1BQ C1 H3 SING N N 40 1BQ C4 H4 SING N N 41 1BQ C5 H5 SING N N 42 1BQ C7 H6 SING N N 43 1BQ N10 H7 SING N N 44 1BQ C13 H8 SING N N 45 1BQ C19 H9 SING N N 46 1BQ C20 H10 SING N N 47 1BQ C22 H11 SING N N 48 1BQ C23 H12 SING N N 49 1BQ C27 H13 SING N N 50 1BQ C27 H14 SING N N 51 1BQ C28 H15 SING N N 52 1BQ C28 H16 SING N N 53 1BQ C29 H17 SING N N 54 1BQ C30 H18 SING N N 55 1BQ C30 H19 SING N N 56 1BQ C31 H20 SING N N 57 1BQ C31 H21 SING N N 58 1BQ O32 H22 SING N N 59 1BQ C33 H23 SING N N 60 1BQ C33 H24 SING N N 61 1BQ C34 H25 SING N N 62 1BQ C34 H26 SING N N 63 # 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 1BQ SMILES ACDLabs 12.01 "O=C(N1CCC(CCO)CC1)c2ccc(cc2)c5cc4c3c(cnn3)S(=O)(=O)N(c4cc5)C" 1BQ InChI InChI 1.03 "InChI=1S/C24H26N4O4S/c1-27-21-7-6-19(14-20(21)23-22(15-25-26-23)33(27,31)32)17-2-4-18(5-3-17)24(30)28-11-8-16(9-12-28)10-13-29/h2-7,14-16,29H,8-13H2,1H3,(H,25,26)" 1BQ InChIKey InChI 1.03 FADYFQASOSLUAS-UHFFFAOYSA-N 1BQ SMILES_CANONICAL CACTVS 3.370 "CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5" 1BQ SMILES CACTVS 3.370 "CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5" 1BQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO" 1BQ SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO" # 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 1BQ "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone" 1BQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-(2-hydroxyethyl)piperidin-1-yl]-[4-[5-methyl-4,4-bis(oxidanylidene)-1H-pyrazolo[4,3-c][2,1]benzothiazin-8-yl]phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1BQ "Create component" 2012-11-28 RCSB 1BQ "Initial release" 2013-03-06 RCSB #