data_28Q # _chem_comp.id 28Q _chem_comp.name "N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _chem_comp.pdbx_modified_date 2013-10-04 _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 454.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28Q _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 4MK8 _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 28Q C1 C1 C 0 1 Y N N -8.256 8.820 -9.902 -4.134 0.593 0.348 C1 28Q 1 28Q C2 C2 C 0 1 Y N N -7.126 9.394 -10.493 -3.321 1.706 0.282 C2 28Q 2 28Q C3 C3 C 0 1 Y N N -7.052 9.342 -11.919 -1.986 1.572 -0.072 C3 28Q 3 28Q C4 C4 C 0 1 Y N N -8.056 8.749 -12.695 -1.463 0.318 -0.360 C4 28Q 4 28Q C5 C5 C 0 1 Y N N -9.164 8.217 -12.045 -2.269 -0.799 -0.295 C5 28Q 5 28Q C6 C6 C 0 1 Y N N -9.271 8.240 -10.658 -3.611 -0.668 0.065 C6 28Q 6 28Q C7 C7 C 0 1 N N N -10.453 7.634 -9.992 -4.480 -1.866 0.135 C7 28Q 7 28Q C8 C8 C 0 1 N N N -11.100 8.277 -8.963 -4.238 -2.857 1.073 C8 28Q 8 28Q C9 C9 C 0 1 N N N -12.159 7.659 -8.253 -5.079 -3.975 1.112 C9 28Q 9 28Q C10 C10 C 0 1 N N N -12.548 6.412 -8.615 -6.113 -4.078 0.242 C10 28Q 10 28Q N11 N11 N 0 1 N N N -11.944 5.769 -9.653 -6.354 -3.109 -0.678 N11 28Q 11 28Q C13 C13 C 0 1 N N N -10.889 6.291 -10.414 -5.576 -2.012 -0.750 C13 28Q 12 28Q O14 O14 O 0 1 N N N -10.432 5.635 -11.359 -5.812 -1.149 -1.579 O14 28Q 13 28Q C15 C15 C 0 1 N N N -7.985 8.661 -14.209 -0.014 0.178 -0.749 C15 28Q 14 28Q C16 C16 C 0 1 N N N -9.149 9.450 -14.883 0.857 0.209 0.509 C16 28Q 15 28Q C17 C17 C 0 1 Y N N -9.174 9.350 -16.388 2.293 -0.047 0.132 C17 28Q 16 28Q C18 C18 C 0 1 Y N N -8.788 10.430 -17.175 3.122 1.012 -0.189 C18 28Q 17 28Q C19 C19 C 0 1 Y N N -8.946 10.404 -18.550 4.439 0.780 -0.535 C19 28Q 18 28Q C20 C20 C 0 1 Y N N -9.491 9.284 -19.169 4.931 -0.519 -0.560 C20 28Q 19 28Q C21 C21 C 0 1 Y N N -9.855 8.190 -18.390 4.095 -1.581 -0.237 C21 28Q 20 28Q C22 C22 C 0 1 Y N N -9.690 8.227 -17.016 2.781 -1.341 0.113 C22 28Q 21 28Q N23 N23 N 0 1 N N N -9.688 9.296 -20.585 6.262 -0.757 -0.910 N23 28Q 22 28Q S24 S24 S 0 1 N N N -10.181 8.077 -21.541 7.472 -0.436 0.173 S24 28Q 23 28Q O25 O25 O 0 1 N N N -9.872 8.504 -22.871 8.661 -0.812 -0.509 O25 28Q 24 28Q O26 O26 O 0 1 N N N -9.618 6.853 -21.066 7.247 0.912 0.562 O26 28Q 25 28Q C27 C27 C 0 1 N N N -11.920 7.989 -21.384 7.150 -1.561 1.559 C27 28Q 26 28Q O28 O28 O 0 1 N N N -5.920 9.813 -12.553 -1.188 2.670 -0.137 O28 28Q 27 28Q C29 C29 C 0 1 N N N -6.014 11.076 -13.218 -0.893 3.181 -1.438 C29 28Q 28 28Q C30 C30 C 0 1 N N N -6.039 10.009 -9.569 -3.884 3.068 0.594 C30 28Q 29 28Q C31 C31 C 0 1 N N N -6.438 9.956 -8.078 -5.315 2.922 1.116 C31 28Q 30 28Q C32 C32 C 0 1 N N N -4.704 9.241 -9.686 -3.020 3.746 1.659 C32 28Q 31 28Q C33 C33 C 0 1 N N N -5.792 11.492 -9.887 -3.889 3.921 -0.677 C33 28Q 32 28Q H1 H1 H 0 1 N N N -8.344 8.827 -8.826 -5.173 0.698 0.624 H1 28Q 33 28Q H2 H2 H 0 1 N N N -9.958 7.777 -12.629 -1.862 -1.773 -0.519 H2 28Q 34 28Q H3 H3 H 0 1 N N N -10.794 9.276 -8.690 -3.412 -2.769 1.763 H3 28Q 35 28Q H4 H4 H 0 1 N N N -12.648 8.172 -7.438 -4.904 -4.757 1.836 H4 28Q 36 28Q H5 H5 H 0 1 N N N -13.345 5.923 -8.075 -6.755 -4.945 0.281 H5 28Q 37 28Q H6 H6 H 0 1 N N N -12.278 4.857 -9.890 -7.101 -3.206 -1.289 H6 28Q 38 28Q H7 H7 H 0 1 N N N -8.049 7.605 -14.509 0.133 -0.768 -1.269 H7 28Q 39 28Q H8 H8 H 0 1 N N N -7.026 9.081 -14.547 0.267 1.001 -1.406 H8 28Q 40 28Q H9 H9 H 0 1 N N N -9.050 10.511 -14.609 0.775 1.188 0.983 H9 28Q 41 28Q H10 H10 H 0 1 N N N -10.101 9.058 -14.495 0.520 -0.560 1.203 H10 28Q 42 28Q H11 H11 H 0 1 N N N -8.358 11.303 -16.706 2.740 2.022 -0.169 H11 28Q 43 28Q H12 H12 H 0 1 N N N -8.646 11.255 -19.143 5.086 1.608 -0.785 H12 28Q 44 28Q H13 H13 H 0 1 N N N -10.268 7.309 -18.859 4.474 -2.592 -0.256 H13 28Q 45 28Q H14 H14 H 0 1 N N N -9.968 7.367 -16.424 2.131 -2.166 0.364 H14 28Q 46 28Q H15 H15 H 0 1 N N N -8.802 9.569 -20.961 6.477 -1.111 -1.787 H15 28Q 47 28Q H16 H16 H 0 1 N N N -12.181 7.662 -20.367 6.134 -1.407 1.923 H16 28Q 48 28Q H17 H17 H 0 1 N N N -12.356 8.981 -21.573 7.265 -2.592 1.225 H17 28Q 49 28Q H18 H18 H 0 1 N N N -12.318 7.269 -22.114 7.858 -1.359 2.363 H18 28Q 50 28Q H19 H19 H 0 1 N N N -5.045 11.323 -13.675 -0.240 2.484 -1.963 H19 28Q 51 28Q H20 H20 H 0 1 N N N -6.785 11.022 -14.001 -1.820 3.304 -1.999 H20 28Q 52 28Q H21 H21 H 0 1 N N N -6.285 11.854 -12.490 -0.394 4.146 -1.345 H21 28Q 53 28Q H22 H22 H 0 1 N N N -5.639 10.402 -7.468 -5.311 2.315 2.021 H22 28Q 54 28Q H23 H23 H 0 1 N N N -7.371 10.519 -7.928 -5.722 3.908 1.341 H23 28Q 55 28Q H24 H24 H 0 1 N N N -6.589 8.909 -7.776 -5.931 2.439 0.357 H24 28Q 56 28Q H25 H25 H 0 1 N N N -3.957 9.700 -9.021 -2.032 3.954 1.247 H25 28Q 57 28Q H26 H26 H 0 1 N N N -4.858 8.191 -9.395 -3.489 4.680 1.968 H26 28Q 58 28Q H27 H27 H 0 1 N N N -4.346 9.285 -10.725 -2.922 3.086 2.521 H27 28Q 59 28Q H28 H28 H 0 1 N N N -5.018 11.888 -9.213 -4.505 3.438 -1.435 H28 28Q 60 28Q H29 H29 H 0 1 N N N -5.456 11.592 -10.930 -4.297 4.907 -0.451 H29 28Q 61 28Q H30 H30 H 0 1 N N N -6.725 12.057 -9.746 -2.870 4.025 -1.048 H30 28Q 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 28Q O25 S24 DOUB N N 1 28Q S24 C27 SING N N 2 28Q S24 O26 DOUB N N 3 28Q S24 N23 SING N N 4 28Q N23 C20 SING N N 5 28Q C20 C19 DOUB Y N 6 28Q C20 C21 SING Y N 7 28Q C19 C18 SING Y N 8 28Q C21 C22 DOUB Y N 9 28Q C18 C17 DOUB Y N 10 28Q C22 C17 SING Y N 11 28Q C17 C16 SING N N 12 28Q C16 C15 SING N N 13 28Q C15 C4 SING N N 14 28Q C29 O28 SING N N 15 28Q C4 C5 DOUB Y N 16 28Q C4 C3 SING Y N 17 28Q O28 C3 SING N N 18 28Q C5 C6 SING Y N 19 28Q C3 C2 DOUB Y N 20 28Q O14 C13 DOUB N N 21 28Q C6 C7 SING N N 22 28Q C6 C1 DOUB Y N 23 28Q C2 C1 SING Y N 24 28Q C2 C30 SING N N 25 28Q C13 C7 SING N N 26 28Q C13 N11 SING N N 27 28Q C7 C8 DOUB N N 28 28Q C33 C30 SING N N 29 28Q C32 C30 SING N N 30 28Q N11 C10 SING N N 31 28Q C30 C31 SING N N 32 28Q C8 C9 SING N N 33 28Q C10 C9 DOUB N N 34 28Q C1 H1 SING N N 35 28Q C5 H2 SING N N 36 28Q C8 H3 SING N N 37 28Q C9 H4 SING N N 38 28Q C10 H5 SING N N 39 28Q N11 H6 SING N N 40 28Q C15 H7 SING N N 41 28Q C15 H8 SING N N 42 28Q C16 H9 SING N N 43 28Q C16 H10 SING N N 44 28Q C18 H11 SING N N 45 28Q C19 H12 SING N N 46 28Q C21 H13 SING N N 47 28Q C22 H14 SING N N 48 28Q N23 H15 SING N N 49 28Q C27 H16 SING N N 50 28Q C27 H17 SING N N 51 28Q C27 H18 SING N N 52 28Q C29 H19 SING N N 53 28Q C29 H20 SING N N 54 28Q C29 H21 SING N N 55 28Q C31 H22 SING N N 56 28Q C31 H23 SING N N 57 28Q C31 H24 SING N N 58 28Q C32 H25 SING N N 59 28Q C32 H26 SING N N 60 28Q C32 H27 SING N N 61 28Q C33 H28 SING N N 62 28Q C33 H29 SING N N 63 28Q C33 H30 SING N N 64 # 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 28Q SMILES ACDLabs 12.01 "O=C3C(c1cc(c(OC)c(c1)CCc2ccc(NS(=O)(=O)C)cc2)C(C)(C)C)=CC=CN3" 28Q InChI InChI 1.03 "InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)" 28Q InChIKey InChI 1.03 VQCSFAUVYAVXEJ-UHFFFAOYSA-N 28Q SMILES_CANONICAL CACTVS 3.385 "COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O" 28Q SMILES CACTVS 3.385 "COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O" 28Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O" 28Q SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O" # 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 28Q "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide" 28Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxidanylidene-1H-pyridin-3-yl)phenyl]ethyl]phenyl]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 28Q "Create component" 2013-09-10 RCSB 28Q "Initial release" 2013-10-09 RCSB #