data_26S # _chem_comp.id 26S _chem_comp.name "(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-12 _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 555.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 26S _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 3QGD _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 26S C1 C1 C 0 1 Y N N 20.196 6.208 71.836 -5.761 0.275 -0.257 C1 26S 1 26S C2 C2 C 0 1 Y N N 22.515 6.879 72.116 -5.030 1.953 1.290 C2 26S 2 26S C3 C3 C 0 1 Y N N 26.176 0.346 75.280 0.246 -4.114 1.796 C3 26S 3 26S C4 C4 C 0 1 Y N N 28.083 -0.030 73.820 2.115 -4.517 0.355 C4 26S 4 26S C5 C5 C 0 1 Y N N 19.843 6.987 72.946 -6.925 0.984 -0.480 C5 26S 5 26S C6 C6 C 0 1 Y N N 22.161 7.662 73.215 -6.192 2.666 1.070 C6 26S 6 26S C7 C7 C 0 1 Y N N 25.829 1.459 74.514 -0.373 -3.394 0.792 C7 26S 7 26S C8 C8 C 0 1 Y N N 27.735 1.084 73.048 1.495 -3.799 -0.650 C8 26S 8 26S C9 C9 C 0 1 Y N N 21.329 0.106 69.258 4.199 2.247 -1.324 C9 26S 9 26S C10 C10 C 0 1 Y N N 27.304 -0.400 74.936 1.490 -4.676 1.578 C10 26S 10 26S C11 C11 C 0 1 Y N N 21.532 6.161 71.423 -4.814 0.759 0.627 C11 26S 11 26S C12 C12 C 0 1 Y N N 20.828 7.715 73.641 -7.144 2.182 0.183 C12 26S 12 26S C13 C13 C 0 1 Y N N 26.593 1.831 73.392 0.251 -3.237 -0.431 C13 26S 13 26S C14 C14 C 0 1 Y N N 22.659 0.348 68.935 3.070 1.867 -0.604 C14 26S 14 26S C15 C15 C 0 1 Y N N 20.507 -0.221 68.191 5.207 2.933 -0.660 C15 26S 15 26S C16 C16 C 0 1 Y N N 22.229 -0.047 66.697 3.975 2.827 1.288 C16 26S 16 26S C17 C17 C 0 1 N N N 22.481 3.143 71.338 -1.294 -0.145 -0.056 C17 26S 17 26S C18 C18 C 0 1 N N N 24.981 0.937 69.591 2.530 -0.048 -1.861 C18 26S 18 26S C19 C19 C 0 1 N N N 25.363 2.370 69.956 1.403 -0.680 -2.685 C19 26S 19 26S C20 C20 C 0 1 N N N 23.249 0.793 71.368 0.952 0.893 -0.278 C20 26S 20 26S C21 C21 C 0 1 N N R 23.566 2.215 71.818 -0.239 0.299 -1.037 C21 26S 21 26S C22 C22 C 0 1 N N N 29.126 -1.539 76.242 1.764 -6.933 2.567 C22 26S 22 26S C23 C23 C 0 1 N N N 19.162 8.453 75.221 -8.446 4.108 0.683 C23 26S 23 26S C24 C24 C 0 1 N N N 18.346 -0.818 67.322 7.315 4.023 -0.566 C24 26S 24 26S C25 C25 C 0 1 N N N 24.075 0.158 65.182 4.950 3.829 3.207 C25 26S 25 26S C26 C26 C 0 1 N N N 27.672 -1.591 75.765 2.165 -5.461 2.673 C26 26S 26 26S C27 C27 C 0 1 N N N 21.932 5.313 70.257 -3.544 -0.017 0.869 C27 26S 27 26S N28 N28 N 0 1 Y N N 23.129 0.275 67.660 2.995 2.172 0.689 N28 26S 28 26S N29 N29 N 0 1 Y N N 20.918 -0.304 66.895 5.062 3.203 0.634 N29 26S 29 26S N30 N30 N 0 1 N N N 23.581 0.678 69.945 2.038 1.181 -1.225 N30 26S 30 26S N31 N31 N 0 1 N N N 24.911 2.710 71.338 0.231 -0.857 -1.814 N31 26S 31 26S N32 N32 N 0 1 N N N 22.877 4.328 70.753 -2.519 0.415 -0.085 N32 26S 32 26S O33 O33 O 0 1 N N N 21.318 2.786 71.482 -1.040 -1.006 0.759 O33 26S 33 26S O34 O34 O 0 1 N N N 25.445 4.149 73.393 -0.261 -3.005 -2.926 O34 26S 34 26S O35 O35 O 0 1 N N N 27.278 3.686 71.685 -1.857 -2.048 -1.257 O35 26S 35 26S O36 O36 O 0 1 N N N 20.507 8.471 74.736 -8.288 2.882 -0.035 O36 26S 36 26S O37 O37 O 0 1 N N N 19.185 -0.477 68.435 6.325 3.322 -1.321 O37 26S 37 26S O38 O38 O 0 1 N N N 22.691 -0.124 65.401 3.864 3.120 2.606 O38 26S 38 26S S39 S39 S 0 1 N N N 26.112 3.266 72.450 -0.539 -2.320 -1.712 S39 26S 39 26S H1 H1 H 0 1 N N N 19.442 5.648 71.303 -5.592 -0.660 -0.770 H1 26S 40 26S H2 H2 H 0 1 N N N 23.546 6.826 71.800 -4.289 2.329 1.979 H2 26S 41 26S H3 H3 H 0 1 N N N 25.576 0.064 76.133 -0.240 -4.233 2.753 H3 26S 42 26S H4 H4 H 0 1 N N N 28.955 -0.611 73.559 3.087 -4.957 0.184 H4 26S 43 26S H5 H5 H 0 1 N N N 18.813 7.029 73.269 -7.664 0.606 -1.171 H5 26S 44 26S H6 H6 H 0 1 N N N 22.917 8.229 73.739 -6.361 3.598 1.588 H6 26S 45 26S H7 H7 H 0 1 N N N 24.962 2.043 74.786 -1.345 -2.955 0.963 H7 26S 46 26S H8 H8 H 0 1 N N N 28.337 1.368 72.197 1.983 -3.676 -1.606 H8 26S 47 26S H9 H9 H 0 1 N N N 20.961 0.169 70.271 4.291 2.010 -2.374 H9 26S 48 26S H18 H18 H 0 1 N N N 25.113 0.792 68.509 2.857 -0.749 -1.093 H18 26S 49 26S H18A H18A H 0 0 N N N 25.629 0.239 70.141 3.369 0.191 -2.515 H18A 26S 50 26S H19 H19 H 0 1 N N N 26.457 2.473 69.903 1.146 -0.025 -3.517 H19 26S 51 26S H19A H19A H 0 0 N N N 24.885 3.059 69.244 1.727 -1.649 -3.065 H19A 26S 52 26S H20 H20 H 0 1 N N N 23.844 0.075 71.950 0.646 1.815 0.216 H20 26S 53 26S H20A H20A H 0 0 N N N 22.181 0.581 71.521 1.301 0.178 0.468 H20A 26S 54 26S H21 H21 H 0 1 N N N 23.611 2.202 72.917 -0.656 1.050 -1.708 H21 26S 55 26S H22 H22 H 0 1 N N N 29.347 -2.432 76.845 2.253 -7.501 3.359 H22 26S 56 26S H22A H22A H 0 0 N N N 29.797 -1.510 75.371 0.683 -7.024 2.670 H22A 26S 57 26S H22B H22B H 0 0 N N N 29.279 -0.637 76.853 2.071 -7.325 1.597 H22B 26S 58 26S H23 H23 H 0 1 N N N 19.079 9.110 76.099 -9.400 4.564 0.417 H23 26S 59 26S H23A H23A H 0 0 N N N 18.483 8.808 74.432 -8.426 3.907 1.754 H23A 26S 60 26S H23B H23B H 0 0 N N N 18.889 7.426 75.505 -7.634 4.787 0.425 H23B 26S 61 26S H24 H24 H 0 1 N N N 17.319 -0.994 67.676 7.663 3.391 0.251 H24 26S 62 26S H24A H24A H 0 0 N N N 18.347 0.008 66.596 8.154 4.275 -1.213 H24A 26S 63 26S H24B H24B H 0 0 N N N 18.729 -1.730 66.841 6.882 4.937 -0.159 H24B 26S 64 26S H25 H25 H 0 1 N N N 24.305 0.060 64.111 4.734 3.999 4.261 H25 26S 65 26S H25A H25A H 0 0 N N N 24.297 1.184 65.512 5.863 3.241 3.114 H25A 26S 66 26S H25B H25B H 0 0 N N N 24.689 -0.553 65.755 5.082 4.787 2.704 H25B 26S 67 26S H26 H26 H 0 1 N N N 27.015 -1.620 76.647 3.247 -5.371 2.570 H26 26S 68 26S H26A H26A H 0 0 N N N 27.536 -2.497 75.156 1.858 -5.069 3.643 H26A 26S 69 26S H27 H27 H 0 1 N N N 21.051 4.814 69.828 -3.195 0.165 1.885 H27 26S 70 26S H27A H27A H 0 0 N N N 22.400 5.932 69.477 -3.738 -1.081 0.736 H27A 26S 71 26S HN32 HN32 H 0 0 N N N 23.855 4.517 70.667 -2.723 1.104 -0.737 HN32 26S 72 # 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 26S C1 C5 DOUB Y N 1 26S C1 C11 SING Y N 2 26S C2 C6 SING Y N 3 26S C2 C11 DOUB Y N 4 26S C3 C7 DOUB Y N 5 26S C3 C10 SING Y N 6 26S C4 C8 SING Y N 7 26S C4 C10 DOUB Y N 8 26S C5 C12 SING Y N 9 26S C6 C12 DOUB Y N 10 26S C7 C13 SING Y N 11 26S C8 C13 DOUB Y N 12 26S C9 C14 DOUB Y N 13 26S C9 C15 SING Y N 14 26S C10 C26 SING N N 15 26S C11 C27 SING N N 16 26S C12 O36 SING N N 17 26S C13 S39 SING N N 18 26S C14 N28 SING Y N 19 26S C14 N30 SING N N 20 26S C15 N29 DOUB Y N 21 26S C15 O37 SING N N 22 26S C16 N28 DOUB Y N 23 26S C16 N29 SING Y N 24 26S C16 O38 SING N N 25 26S C17 C21 SING N N 26 26S C17 N32 SING N N 27 26S C17 O33 DOUB N N 28 26S C18 C19 SING N N 29 26S C18 N30 SING N N 30 26S C19 N31 SING N N 31 26S C20 C21 SING N N 32 26S C20 N30 SING N N 33 26S C21 N31 SING N N 34 26S C22 C26 SING N N 35 26S C23 O36 SING N N 36 26S C24 O37 SING N N 37 26S C25 O38 SING N N 38 26S C27 N32 SING N N 39 26S N31 S39 SING N N 40 26S O34 S39 DOUB N N 41 26S O35 S39 DOUB N N 42 26S C1 H1 SING N N 43 26S C2 H2 SING N N 44 26S C3 H3 SING N N 45 26S C4 H4 SING N N 46 26S C5 H5 SING N N 47 26S C6 H6 SING N N 48 26S C7 H7 SING N N 49 26S C8 H8 SING N N 50 26S C9 H9 SING N N 51 26S C18 H18 SING N N 52 26S C18 H18A SING N N 53 26S C19 H19 SING N N 54 26S C19 H19A SING N N 55 26S C20 H20 SING N N 56 26S C20 H20A SING N N 57 26S C21 H21 SING N N 58 26S C22 H22 SING N N 59 26S C22 H22A SING N N 60 26S C22 H22B SING N N 61 26S C23 H23 SING N N 62 26S C23 H23A SING N N 63 26S C23 H23B SING N N 64 26S C24 H24 SING N N 65 26S C24 H24A SING N N 66 26S C24 H24B SING N N 67 26S C25 H25 SING N N 68 26S C25 H25A SING N N 69 26S C25 H25B SING N N 70 26S C26 H26 SING N N 71 26S C26 H26A SING N N 72 26S C27 H27 SING N N 73 26S C27 H27A SING N N 74 26S N32 HN32 SING N N 75 # 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 26S SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)CC)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4" 26S SMILES_CANONICAL CACTVS 3.370 "CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4" 26S SMILES CACTVS 3.370 "CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[CH]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4" 26S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1ccc(cc1)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(cc3)OC)c4cc(nc(n4)OC)OC" 26S SMILES "OpenEye OEToolkits" 1.7.0 "CCc1ccc(cc1)S(=O)(=O)N2CCN(CC2C(=O)NCc3ccc(cc3)OC)c4cc(nc(n4)OC)OC" 26S InChI InChI 1.03 "InChI=1S/C27H33N5O6S/c1-5-19-8-12-22(13-9-19)39(34,35)32-15-14-31(24-16-25(37-3)30-27(29-24)38-4)18-23(32)26(33)28-17-20-6-10-21(36-2)11-7-20/h6-13,16,23H,5,14-15,17-18H2,1-4H3,(H,28,33)/t23-/m1/s1" 26S InChIKey InChI 1.03 YGDMRJRMDOCTSK-HSZRJFAPSA-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 26S "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide" 26S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-ethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 26S "Create component" 2011-02-12 RCSB 26S "Modify aromatic_flag" 2011-06-04 RCSB 26S "Modify descriptor" 2011-06-04 RCSB #