data_H5U # _chem_comp.id H5U _chem_comp.name "N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 F N3 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 535.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5U _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 3H5U _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 H5U C1 C1 C 0 1 N N N 76.045 44.665 12.928 1.245 1.184 0.047 C1 H5U 1 H5U C2 C2 C 0 1 N N N 75.869 45.564 11.897 2.047 1.918 0.868 C2 H5U 2 H5U C3 C3 C 0 1 N N S 76.018 44.816 10.598 3.470 1.634 0.445 C3 H5U 3 H5U N4 N4 N 0 1 N N N 76.423 43.458 11.002 3.379 0.686 -0.671 N4 H5U 4 H5U C5 C5 C 0 1 N N N 76.388 43.365 12.350 2.077 0.431 -0.894 C5 H5U 5 H5U O6 O6 O 0 1 N N N 76.703 42.351 12.975 1.652 -0.318 -1.754 O6 H5U 6 H5U O7 O7 O 0 1 N N N 75.568 46.882 12.004 1.650 2.736 1.858 O7 H5U 7 H5U C8 C8 C 0 1 N N N 76.881 42.388 10.135 4.507 0.117 -1.413 C8 H5U 8 H5U C9 C9 C 0 1 Y N N 78.316 42.810 9.780 4.846 -1.239 -0.849 C9 H5U 9 H5U C10 C10 C 0 1 N N N 74.595 44.811 9.895 4.151 2.925 -0.014 C10 H5U 10 H5U C11 C11 C 0 1 Y N N 77.415 43.100 15.579 -0.421 -1.197 1.234 C11 H5U 11 H5U C12 C12 C 0 1 Y N N 77.797 42.529 16.776 -1.277 -2.160 1.719 C12 H5U 12 H5U C13 C13 C 0 1 Y N N 77.339 43.040 17.982 -2.648 -1.982 1.669 C13 H5U 13 H5U C14 C14 C 0 1 Y N N 76.483 44.128 17.938 -3.167 -0.817 1.123 C14 H5U 14 H5U C15 C15 C 0 1 Y N N 76.539 44.210 15.511 -0.928 -0.013 0.679 C15 H5U 15 H5U C16 C16 C 0 1 Y N N 76.109 44.691 16.756 -2.320 0.139 0.641 C16 H5U 16 H5U S17 S17 S 0 1 N N N 75.076 46.074 16.377 -2.533 1.726 -0.116 S17 H5U 17 H5U N18 N18 N 0 1 N N N 75.141 45.967 14.696 -0.930 2.139 -0.355 N18 H5U 18 H5U C19 C19 C 0 1 N N N 75.942 44.988 14.384 -0.229 1.148 0.102 C19 H5U 19 H5U O20 O20 O 0 1 N N N 73.763 45.757 16.827 -3.118 1.517 -1.394 O20 H5U 20 H5U O21 O21 O 0 1 N N N 75.669 47.324 16.728 -3.059 2.605 0.869 O21 H5U 21 H5U C22 C22 C 0 1 N N N 74.260 46.212 9.391 4.023 3.986 1.081 C22 H5U 22 H5U C23 C23 C 0 1 N N N 74.500 43.849 8.703 5.631 2.651 -0.288 C23 H5U 23 H5U C24 C24 C 0 1 N N N 73.430 44.417 10.816 3.480 3.428 -1.293 C24 H5U 24 H5U C25 C25 C 0 1 Y N N 79.240 43.166 10.777 4.239 -2.371 -1.360 C25 H5U 25 H5U C26 C26 C 0 1 Y N N 80.544 43.549 10.447 4.550 -3.615 -0.844 C26 H5U 26 H5U C27 C27 C 0 1 Y N N 80.941 43.601 9.100 5.469 -3.727 0.185 C27 H5U 27 H5U C28 C28 C 0 1 Y N N 80.022 43.266 8.102 6.077 -2.593 0.696 C28 H5U 28 H5U C29 C29 C 0 1 Y N N 78.723 42.880 8.441 5.769 -1.350 0.175 C29 H5U 29 H5U F30 F30 F 0 1 N N N 82.200 43.996 8.764 5.773 -4.943 0.691 F30 H5U 30 H5U C31 C31 C 0 1 N N N 75.912 44.779 19.159 -4.659 -0.608 1.061 C31 H5U 31 H5U N32 N32 N 0 1 N N N 76.058 43.960 20.347 -5.139 -0.915 -0.289 N32 H5U 32 H5U S33 S33 S 0 1 N N N 75.897 44.765 21.782 -6.757 -1.136 -0.562 S33 H5U 33 H5U C34 C34 C 0 1 N N N 74.111 44.766 22.109 -7.500 0.482 -0.213 C34 H5U 34 H5U O35 O35 O 0 1 N N N 76.500 43.875 22.682 -6.841 -1.434 -1.949 O35 H5U 35 H5U O36 O36 O 0 1 N N N 76.292 46.088 21.573 -7.151 -2.087 0.417 O36 H5U 36 H5U H3 H3 H 0 1 N N N 76.747 45.249 9.897 4.025 1.189 1.271 H3 H5U 37 H5U HO7 HO7 H 0 1 N N N 75.498 47.118 12.922 0.704 2.757 2.058 HO7 H5U 38 H5U H8 H8 H 0 1 N N N 76.861 41.415 10.648 4.238 0.016 -2.464 H8 H5U 39 H5U H8A H8A H 0 1 N N N 76.243 42.253 9.249 5.371 0.775 -1.321 H8A H5U 40 H5U H11 H11 H 0 1 N N N 77.799 42.684 14.659 0.647 -1.353 1.286 H11 H5U 41 H5U H12 H12 H 0 1 N N N 78.459 41.676 16.774 -0.873 -3.067 2.143 H12 H5U 42 H5U H13 H13 H 0 1 N N N 77.640 42.604 18.923 -3.310 -2.745 2.052 H13 H5U 43 H5U H22 H22 H 0 1 N N N 74.179 46.900 10.245 4.501 3.628 1.992 H22 H5U 44 H5U H22A H22A H 0 0 N N N 75.056 46.558 8.715 4.508 4.906 0.754 H22A H5U 45 H5U H22B H22B H 0 0 N N N 73.303 46.187 8.849 2.969 4.181 1.276 H22B H5U 46 H5U H23 H23 H 0 1 N N N 74.477 44.426 7.767 5.749 2.275 -1.304 H23 H5U 47 H5U H23A H23A H 0 0 N N N 75.374 43.181 8.701 6.199 3.575 -0.174 H23A H5U 48 H5U H23B H23B H 0 0 N N N 73.581 43.251 8.787 6.000 1.908 0.419 H23B H5U 49 H5U H24 H24 H 0 1 N N N 73.795 44.323 11.850 2.426 3.624 -1.098 H24 H5U 50 H5U H24A H24A H 0 0 N N N 72.650 45.191 10.772 3.965 4.348 -1.620 H24A H5U 51 H5U H24B H24B H 0 0 N N N 73.011 43.455 10.486 3.571 2.672 -2.073 H24B H5U 52 H5U H25 H25 H 0 1 N N N 78.939 43.144 11.814 3.521 -2.283 -2.162 H25 H5U 53 H5U H26 H26 H 0 1 N N N 81.246 43.805 11.227 4.075 -4.499 -1.243 H26 H5U 54 H5U H28 H28 H 0 1 N N N 80.317 43.306 7.064 6.794 -2.679 1.498 H28 H5U 55 H5U H29 H29 H 0 1 N N N 78.021 42.632 7.659 6.246 -0.466 0.571 H29 H5U 56 H5U H31 H31 H 0 1 N N N 76.439 45.730 19.325 -5.148 -1.266 1.778 H31 H5U 57 H5U H31A H31A H 0 0 N N N 74.836 44.930 18.986 -4.891 0.429 1.302 H31A H5U 58 H5U HN32 HN32 H 0 0 N N N 75.351 43.253 20.316 -4.508 -0.989 -1.023 HN32 H5U 59 H5U H34 H34 H 0 1 N N N 73.937 44.766 23.195 -7.073 1.230 -0.882 H34 H5U 60 H5U H34A H34A H 0 0 N N N 73.658 45.664 21.665 -8.577 0.428 -0.369 H34A H5U 61 H5U H34B H34B H 0 0 N N N 73.657 43.868 21.665 -7.296 0.760 0.821 H34B H5U 62 # 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 H5U C1 C2 DOUB N N 1 H5U C1 C5 SING N N 2 H5U C1 C19 SING N N 3 H5U C2 C3 SING N N 4 H5U C2 O7 SING N N 5 H5U C3 N4 SING N N 6 H5U C3 C10 SING N N 7 H5U N4 C5 SING N N 8 H5U N4 C8 SING N N 9 H5U C5 O6 DOUB N N 10 H5U C8 C9 SING N N 11 H5U C9 C25 DOUB Y N 12 H5U C9 C29 SING Y N 13 H5U C10 C22 SING N N 14 H5U C10 C23 SING N N 15 H5U C10 C24 SING N N 16 H5U C11 C12 DOUB Y N 17 H5U C11 C15 SING Y N 18 H5U C12 C13 SING Y N 19 H5U C13 C14 DOUB Y N 20 H5U C14 C16 SING Y N 21 H5U C14 C31 SING N N 22 H5U C15 C16 DOUB Y N 23 H5U C15 C19 SING N N 24 H5U C16 S17 SING N N 25 H5U S17 N18 SING N N 26 H5U S17 O20 DOUB N N 27 H5U S17 O21 DOUB N N 28 H5U N18 C19 DOUB N N 29 H5U C25 C26 SING Y N 30 H5U C26 C27 DOUB Y N 31 H5U C27 C28 SING Y N 32 H5U C27 F30 SING N N 33 H5U C28 C29 DOUB Y N 34 H5U C31 N32 SING N N 35 H5U N32 S33 SING N N 36 H5U S33 C34 SING N N 37 H5U S33 O35 DOUB N N 38 H5U S33 O36 DOUB N N 39 H5U C3 H3 SING N N 40 H5U O7 HO7 SING N N 41 H5U C8 H8 SING N N 42 H5U C8 H8A SING N N 43 H5U C11 H11 SING N N 44 H5U C12 H12 SING N N 45 H5U C13 H13 SING N N 46 H5U C22 H22 SING N N 47 H5U C22 H22A SING N N 48 H5U C22 H22B SING N N 49 H5U C23 H23 SING N N 50 H5U C23 H23A SING N N 51 H5U C23 H23B SING N N 52 H5U C24 H24 SING N N 53 H5U C24 H24A SING N N 54 H5U C24 H24B SING N N 55 H5U C25 H25 SING N N 56 H5U C26 H26 SING N N 57 H5U C28 H28 SING N N 58 H5U C29 H29 SING N N 59 H5U C31 H31 SING N N 60 H5U C31 H31A SING N N 61 H5U N32 HN32 SING N N 62 H5U C34 H34 SING N N 63 H5U C34 H34A SING N N 64 H5U C34 H34B SING N N 65 # 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 H5U SMILES ACDLabs 10.04 "Fc1ccc(cc1)CN4C(=O)C(C3=NS(=O)(=O)c2c(cccc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C" H5U SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34" H5U SMILES CACTVS 3.341 "CC(C)(C)[CH]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34" H5U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O" H5U SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O" H5U InChI InChI 1.03 "InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-20(29)18(23(30)28(22)13-14-8-10-16(25)11-9-14)19-17-7-5-6-15(12-26-35(4,31)32)21(17)36(33,34)27-19/h5-11,22,26,29H,12-13H2,1-4H3/t22-/m1/s1" H5U InChIKey InChI 1.03 ZMOVBEOGACXUBZ-JOCHJYFZSA-N # 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 H5U "SYSTEMATIC NAME" ACDLabs 10.04 "N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide" H5U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[[3-[(5S)-5-tert-butyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5H-pyrrol-3-yl]-1,1-dioxo-1,2-benzothiazol-7-yl]methyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H5U "Create component" 2009-04-29 RCSB H5U "Modify aromatic_flag" 2011-06-04 RCSB H5U "Modify descriptor" 2011-06-04 RCSB #