data_2AY # _chem_comp.id 2AY _chem_comp.name "N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-18 _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 494.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2AY _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 4MKA _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 2AY N1 N1 N 0 1 N N N 33.026 -9.124 20.478 6.114 -0.896 0.559 N1 2AY 1 2AY S2 S2 S 0 1 N N N 32.835 -7.864 21.494 7.234 -0.386 -0.549 S2 2AY 2 2AY O3 O3 O 0 1 N N N 33.135 -8.364 22.799 8.485 -0.691 0.052 O3 2AY 3 2AY O4 O4 O 0 1 N N N 33.595 -6.765 20.981 6.833 -1.006 -1.763 O4 2AY 4 2AY C5 C5 C 0 1 N N N 31.137 -7.441 21.456 6.993 1.410 -0.641 C5 2AY 5 2AY C6 C6 C 0 1 Y N N 33.446 -9.167 19.106 4.750 -0.775 0.280 C6 2AY 6 2AY C7 C7 C 0 1 Y N N 34.045 -10.339 18.656 4.265 -1.145 -0.974 C7 2AY 7 2AY C8 C8 C 0 1 Y N N 34.437 -10.460 17.336 2.935 -1.038 -1.274 C8 2AY 8 2AY C9 C9 C 0 1 Y N N 34.253 -9.415 16.424 2.051 -0.552 -0.312 C9 2AY 9 2AY C10 C10 C 0 1 N N N 34.696 -9.495 15.045 0.615 -0.410 -0.554 C10 2AY 10 2AY C11 C11 C 0 1 N N N 34.507 -8.480 14.195 -0.129 0.300 0.333 C11 2AY 11 2AY O12 O12 O 0 1 N N N 33.911 -7.298 14.629 0.427 0.898 1.410 O12 2AY 12 2AY C13 C13 C 0 1 N N N 33.424 -7.115 15.924 1.553 0.349 1.925 C13 2AY 13 2AY O14 O14 O 0 1 N N N 32.831 -6.076 16.135 1.740 0.288 3.125 O14 2AY 14 2AY C15 C15 C 0 1 Y N N 33.625 -8.229 16.869 2.538 -0.170 0.964 C15 2AY 15 2AY C16 C16 C 0 1 Y N N 33.229 -8.118 18.211 3.891 -0.291 1.255 C16 2AY 16 2AY C17 C17 C 0 1 Y N N 34.588 -8.492 12.720 -1.584 0.424 0.115 C17 2AY 17 2AY C18 C18 C 0 1 Y N N 35.659 -9.048 11.988 -2.177 1.691 0.030 C18 2AY 18 2AY C19 C19 C 0 1 Y N N 35.668 -9.050 10.557 -3.544 1.804 -0.175 C19 2AY 19 2AY C20 C20 C 0 1 Y N N 34.568 -8.471 9.915 -4.324 0.672 -0.296 C20 2AY 20 2AY C21 C21 C 0 1 Y N N 33.502 -7.925 10.625 -3.743 -0.595 -0.213 C21 2AY 21 2AY C22 C22 C 0 1 Y N N 33.520 -7.946 12.013 -2.371 -0.720 -0.013 C22 2AY 22 2AY C23 C23 C 0 1 N N N 32.352 -7.311 9.911 -4.585 -1.806 -0.343 C23 2AY 23 2AY C24 C24 C 0 1 N N N 31.918 -5.966 10.319 -4.742 -2.695 0.748 C24 2AY 24 2AY O25 O25 O 0 1 N N N 32.411 -5.294 11.230 -4.181 -2.467 1.807 O25 2AY 25 2AY N26 N26 N 0 1 N N N 30.829 -5.464 9.582 -5.511 -3.792 0.615 N26 2AY 26 2AY C28 C28 C 0 1 N N N 30.199 -6.130 8.574 -6.144 -4.063 -0.555 C28 2AY 27 2AY C29 C29 C 0 1 N N N 30.603 -7.370 8.206 -6.022 -3.241 -1.624 C29 2AY 28 2AY C30 C30 C 0 1 N N N 31.696 -7.970 8.897 -5.238 -2.085 -1.534 C30 2AY 29 2AY C31 C31 C 0 1 N N N 36.808 -9.638 9.677 -4.179 3.167 -0.266 C31 2AY 30 2AY C32 C32 C 0 1 N N N 36.421 -9.680 8.190 -3.659 3.890 -1.511 C32 2AY 31 2AY C33 C33 C 0 1 N N N 38.089 -8.779 9.758 -5.699 3.016 -0.362 C33 2AY 32 2AY C34 C34 C 0 1 N N N 37.153 -11.088 10.072 -3.825 3.979 0.981 C34 2AY 33 2AY O35 O35 O 0 1 N N N 36.690 -9.684 12.657 -1.414 2.808 0.149 O35 2AY 34 2AY C36 C36 C 0 1 N N N 37.780 -8.898 13.133 -0.662 3.205 -0.999 C36 2AY 35 2AY H1 H1 H 0 1 N N N 32.128 -9.563 20.468 6.404 -1.284 1.399 H1 2AY 36 2AY H2 H2 H 0 1 N N N 30.955 -6.591 22.130 7.163 1.850 0.342 H2 2AY 37 2AY H3 H3 H 0 1 N N N 30.851 -7.164 20.431 7.698 1.834 -1.356 H3 2AY 38 2AY H4 H4 H 0 1 N N N 30.537 -8.303 21.784 5.975 1.624 -0.964 H4 2AY 39 2AY H5 H5 H 0 1 N N N 34.205 -11.158 19.341 4.950 -1.522 -1.719 H5 2AY 40 2AY H6 H6 H 0 1 N N N 34.894 -11.380 17.002 2.573 -1.329 -2.249 H6 2AY 41 2AY H7 H7 H 0 1 N N N 35.188 -10.392 14.698 0.155 -0.861 -1.421 H7 2AY 42 2AY H8 H8 H 0 1 N N N 32.752 -7.212 18.555 4.269 -0.005 2.226 H8 2AY 43 2AY H9 H9 H 0 1 N N N 34.545 -8.447 8.836 -5.388 0.767 -0.455 H9 2AY 44 2AY H10 H10 H 0 1 N N N 32.686 -7.529 12.557 -1.920 -1.699 0.051 H10 2AY 45 2AY H11 H11 H 0 1 N N N 30.493 -4.552 9.815 -5.615 -4.397 1.366 H11 2AY 46 2AY H12 H12 H 0 1 N N N 29.369 -5.665 8.063 -6.756 -4.950 -0.635 H12 2AY 47 2AY H13 H13 H 0 1 N N N 30.106 -7.894 7.403 -6.533 -3.475 -2.546 H13 2AY 48 2AY H14 H14 H 0 1 N N N 32.016 -8.963 8.619 -5.136 -1.425 -2.382 H14 2AY 49 2AY H15 H15 H 0 1 N N N 35.509 -10.282 8.065 -4.316 4.728 -1.745 H15 2AY 50 2AY H16 H16 H 0 1 N N N 36.238 -8.657 7.830 -2.652 4.260 -1.321 H16 2AY 51 2AY H17 H17 H 0 1 N N N 37.240 -10.131 7.611 -3.640 3.197 -2.352 H17 2AY 52 2AY H18 H18 H 0 1 N N N 38.419 -8.710 10.805 -6.159 4.002 -0.428 H18 2AY 53 2AY H19 H19 H 0 1 N N N 38.881 -9.245 9.154 -5.951 2.437 -1.250 H19 2AY 54 2AY H20 H20 H 0 1 N N N 37.879 -7.770 9.373 -6.069 2.501 0.524 H20 2AY 55 2AY H21 H21 H 0 1 N N N 37.440 -11.121 11.133 -4.195 3.464 1.867 H21 2AY 56 2AY H22 H22 H 0 1 N N N 36.275 -11.731 9.909 -2.742 4.087 1.049 H22 2AY 57 2AY H23 H23 H 0 1 N N N 37.990 -11.447 9.455 -4.285 4.965 0.915 H23 2AY 58 2AY H24 H24 H 0 1 N N N 38.509 -9.549 13.638 0.129 2.478 -1.185 H24 2AY 59 2AY H25 H25 H 0 1 N N N 38.265 -8.393 12.285 -1.321 3.253 -1.866 H25 2AY 60 2AY H26 H26 H 0 1 N N N 37.407 -8.146 13.843 -0.220 4.186 -0.823 H26 2AY 61 # 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 2AY C32 C31 SING N N 1 2AY C29 C28 DOUB N N 2 2AY C29 C30 SING N N 3 2AY C28 N26 SING N N 4 2AY C30 C23 DOUB N N 5 2AY N26 C24 SING N N 6 2AY C31 C33 SING N N 7 2AY C31 C34 SING N N 8 2AY C31 C19 SING N N 9 2AY C23 C24 SING N N 10 2AY C23 C21 SING N N 11 2AY C20 C19 DOUB Y N 12 2AY C20 C21 SING Y N 13 2AY C24 O25 DOUB N N 14 2AY C19 C18 SING Y N 15 2AY C21 C22 DOUB Y N 16 2AY C18 O35 SING N N 17 2AY C18 C17 DOUB Y N 18 2AY C22 C17 SING Y N 19 2AY O35 C36 SING N N 20 2AY C17 C11 SING N N 21 2AY C11 O12 SING N N 22 2AY C11 C10 DOUB N N 23 2AY O12 C13 SING N N 24 2AY C10 C9 SING N N 25 2AY C13 O14 DOUB N N 26 2AY C13 C15 SING N N 27 2AY C9 C15 DOUB Y N 28 2AY C9 C8 SING Y N 29 2AY C15 C16 SING Y N 30 2AY C8 C7 DOUB Y N 31 2AY C16 C6 DOUB Y N 32 2AY C7 C6 SING Y N 33 2AY C6 N1 SING N N 34 2AY N1 S2 SING N N 35 2AY O4 S2 DOUB N N 36 2AY C5 S2 SING N N 37 2AY S2 O3 DOUB N N 38 2AY N1 H1 SING N N 39 2AY C5 H2 SING N N 40 2AY C5 H3 SING N N 41 2AY C5 H4 SING N N 42 2AY C7 H5 SING N N 43 2AY C8 H6 SING N N 44 2AY C10 H7 SING N N 45 2AY C16 H8 SING N N 46 2AY C20 H9 SING N N 47 2AY C22 H10 SING N N 48 2AY N26 H11 SING N N 49 2AY C28 H12 SING N N 50 2AY C29 H13 SING N N 51 2AY C30 H14 SING N N 52 2AY C32 H15 SING N N 53 2AY C32 H16 SING N N 54 2AY C32 H17 SING N N 55 2AY C33 H18 SING N N 56 2AY C33 H19 SING N N 57 2AY C33 H20 SING N N 58 2AY C34 H21 SING N N 59 2AY C34 H22 SING N N 60 2AY C34 H23 SING N N 61 2AY C36 H24 SING N N 62 2AY C36 H25 SING N N 63 2AY C36 H26 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 2AY SMILES ACDLabs 12.01 "O=C1NC=CC=C1c4cc(C=2OC(=O)c3cc(ccc3C=2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C" 2AY InChI InChI 1.03 "InChI=1S/C26H26N2O6S/c1-26(2,3)21-12-16(18-7-6-10-27-24(18)29)11-20(23(21)33-4)22-13-15-8-9-17(28-35(5,31)32)14-19(15)25(30)34-22/h6-14,28H,1-5H3,(H,27,29)" 2AY InChIKey InChI 1.03 KFKYTAVFBQWLAZ-UHFFFAOYSA-N 2AY SMILES_CANONICAL CACTVS 3.385 "COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)C3=Cc4ccc(N[S](C)(=O)=O)cc4C(=O)O3" 2AY SMILES CACTVS 3.385 "COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)C3=Cc4ccc(N[S](C)(=O)=O)cc4C(=O)O3" 2AY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)C2=Cc3ccc(cc3C(=O)O2)NS(=O)(=O)C)C4=CC=CNC4=O" 2AY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(cc(c1OC)C2=Cc3ccc(cc3C(=O)O2)NS(=O)(=O)C)C4=CC=CNC4=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 2AY "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide" 2AY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[3-tert-butyl-2-methoxy-5-(2-oxidanylidene-1H-pyridin-3-yl)phenyl]-1-oxidanylidene-isochromen-7-yl]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 2AY "Create component" 2013-09-18 RCSB 2AY "Initial release" 2013-10-09 RCSB #