data_28L # _chem_comp.id 28L _chem_comp.name "N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N3 O5 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 2014-05-02 _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 507.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28L _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 4MIA _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 28L C1 C1 C 0 1 N N N 11.597 9.201 21.542 -7.143 0.577 1.988 C1 28L 1 28L S2 S2 S 0 1 N N N 10.051 8.364 21.562 -7.556 1.017 0.277 S2 28L 2 28L N3 N3 N 0 1 N N N 9.151 9.146 20.499 -6.714 -0.072 -0.644 N3 28L 3 28L C4 C4 C 0 1 Y N N 9.365 9.098 19.141 -5.320 -0.105 -0.585 C4 28L 4 28L C5 C5 C 0 1 Y N N 8.408 9.826 18.408 -4.659 -1.323 -0.466 C5 28L 5 28L C6 C6 C 0 1 Y N N 8.366 9.781 17.025 -3.283 -1.358 -0.407 C6 28L 6 28L C7 C7 C 0 1 Y N N 10.326 8.393 18.390 -4.594 1.078 -0.651 C7 28L 7 28L C8 C8 C 0 1 Y N N 10.302 8.388 17.008 -3.217 1.048 -0.594 C8 28L 8 28L C9 C9 C 0 1 Y N N 9.311 9.061 16.293 -2.552 -0.172 -0.468 C9 28L 9 28L C10 C10 C 0 1 Y N N 9.204 8.917 14.811 -1.071 -0.208 -0.405 C10 28L 10 28L C11 C11 C 0 1 Y N N 10.211 8.294 14.065 -0.331 0.983 -0.472 C11 28L 11 28L N12 N12 N 0 1 Y N N 10.185 8.109 12.761 0.977 0.980 -0.419 N12 28L 12 28L C13 C13 C 0 1 Y N N 8.051 9.320 14.123 -0.405 -1.418 -0.274 C13 28L 13 28L C14 C14 C 0 1 Y N N 7.960 9.102 12.721 0.998 -1.397 -0.219 C14 28L 14 28L C15 C15 C 0 1 Y N N 9.077 8.515 12.074 1.672 -0.154 -0.299 C15 28L 15 28L C16 C16 C 0 1 Y N N 9.059 8.381 10.645 3.086 -0.134 -0.243 C16 28L 16 28L C17 C17 C 0 1 N N N 10.240 7.937 9.854 3.815 1.152 -0.324 C17 28L 17 28L C18 C18 C 0 1 N N N 10.842 8.794 8.966 4.451 1.498 -1.462 C18 28L 18 28L C19 C19 C 0 1 N N N 12.101 8.532 8.361 5.173 2.829 -1.482 C19 28L 19 28L C20 C20 C 0 1 N N N 12.688 7.350 8.761 5.129 3.672 -0.228 C20 28L 20 28L O21 O21 O 0 1 N N N 13.983 7.309 8.359 5.752 4.861 -0.192 O21 28L 21 28L C22 C22 C 0 1 N N N 14.843 6.192 8.677 5.665 5.613 1.047 C22 28L 22 28L N23 N23 N 0 1 N N N 12.170 6.391 9.563 4.482 3.238 0.818 N23 28L 23 28L C24 C24 C 0 1 N N N 10.864 6.647 10.158 3.842 2.060 0.839 C24 28L 24 28L O25 O25 O 0 1 N N N 10.337 5.763 10.861 3.257 1.730 1.853 O25 28L 25 28L C26 C26 C 0 1 Y N N 7.930 8.812 9.989 3.785 -1.323 -0.113 C26 28L 26 28L C27 C27 C 0 1 Y N N 6.803 9.393 10.570 3.117 -2.537 -0.036 C27 28L 27 28L C28 C28 C 0 1 N N N 5.694 9.928 9.620 3.905 -3.813 0.106 C28 28L 28 28L C29 C29 C 0 1 N N N 6.144 9.891 8.149 3.523 -4.777 -1.019 C29 28L 29 28L C30 C30 C 0 1 N N N 4.421 9.074 9.685 5.401 -3.500 0.024 C30 28L 30 28L C31 C31 C 0 1 N N N 5.328 11.390 9.915 3.593 -4.458 1.458 C31 28L 31 28L C32 C32 C 0 1 Y N N 6.826 9.502 11.943 1.740 -2.589 -0.087 C32 28L 32 28L O33 O33 O 0 1 N N N 5.710 9.979 12.613 1.101 -3.784 -0.010 O33 28L 33 28L C34 C34 C 0 1 N N N 4.853 9.043 13.272 0.487 -4.112 1.238 C34 28L 34 28L O35 O35 O 0 1 N N N 9.495 8.529 22.883 -8.920 0.728 0.003 O35 28L 35 28L O36 O36 O 0 1 N N N 10.291 7.001 21.148 -6.991 2.276 -0.064 O36 28L 36 28L H1 H1 H 0 1 N N N 12.284 8.721 22.255 -7.419 -0.461 2.173 H1 28L 37 28L H2 H2 H 0 1 N N N 12.026 9.154 20.530 -6.071 0.702 2.147 H2 28L 38 28L H3 H3 H 0 1 N N N 11.448 10.253 21.828 -7.689 1.227 2.672 H3 28L 39 28L H4 H4 H 0 1 N N N 9.208 10.112 20.751 -7.190 -0.686 -1.224 H4 28L 40 28L H5 H5 H 0 1 N N N 7.690 10.434 18.938 -5.225 -2.241 -0.419 H5 28L 41 28L H6 H6 H 0 1 N N N 7.586 10.314 16.502 -2.770 -2.304 -0.314 H6 28L 42 28L H7 H7 H 0 1 N N N 11.099 7.844 18.906 -5.109 2.023 -0.749 H7 28L 43 28L H8 H8 H 0 1 N N N 11.068 7.851 16.469 -2.653 1.967 -0.645 H8 28L 44 28L H9 H9 H 0 1 N N N 11.078 7.937 14.601 -0.853 1.924 -0.569 H9 28L 45 28L H10 H10 H 0 1 N N N 7.238 9.793 14.654 -0.950 -2.349 -0.216 H10 28L 46 28L H11 H11 H 0 1 N N N 10.333 9.713 8.715 4.446 0.850 -2.326 H11 28L 47 28L H12 H12 H 0 1 N N N 12.783 9.358 8.613 6.220 2.636 -1.717 H12 28L 48 28L H13 H13 H 0 1 N N N 11.958 8.494 7.271 4.756 3.421 -2.297 H13 28L 49 28L H14 H14 H 0 1 N N N 15.844 6.367 8.255 6.209 6.552 0.941 H14 28L 50 28L H15 H15 H 0 1 N N N 14.919 6.087 9.769 4.619 5.823 1.272 H15 28L 51 28L H16 H16 H 0 1 N N N 14.421 5.271 8.249 6.101 5.030 1.858 H16 28L 52 28L H17 H17 H 0 1 N N N 7.914 8.688 8.916 4.864 -1.305 -0.072 H17 28L 53 28L H18 H18 H 0 1 N N N 7.060 10.489 8.030 4.094 -5.700 -0.917 H18 28L 54 28L H19 H19 H 0 1 N N N 6.344 8.851 7.853 2.458 -4.999 -0.961 H19 28L 55 28L H20 H20 H 0 1 N N N 5.350 10.307 7.512 3.746 -4.317 -1.982 H20 28L 56 28L H21 H21 H 0 1 N N N 4.042 9.057 10.718 5.971 -4.423 0.127 H21 28L 57 28L H22 H22 H 0 1 N N N 3.657 9.504 9.021 5.623 -3.041 -0.939 H22 28L 58 28L H23 H23 H 0 1 N N N 4.651 8.048 9.362 5.673 -2.814 0.826 H23 28L 59 28L H24 H24 H 0 1 N N N 4.996 11.482 10.960 3.700 -3.715 2.248 H24 28L 60 28L H25 H25 H 0 1 N N N 6.209 12.028 9.753 2.571 -4.838 1.452 H25 28L 61 28L H26 H26 H 0 1 N N N 4.517 11.707 9.243 4.285 -5.281 1.636 H26 28L 62 28L H27 H27 H 0 1 N N N 4.021 9.581 13.751 0.140 -5.145 1.212 H27 28L 63 28L H28 H28 H 0 1 N N N 4.453 8.331 12.535 1.213 -3.993 2.042 H28 28L 64 28L H29 H29 H 0 1 N N N 5.425 8.497 14.037 -0.360 -3.449 1.412 H29 28L 65 # 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 28L C29 C28 SING N N 1 28L O21 C22 SING N N 2 28L O21 C20 SING N N 3 28L C19 C20 SING N N 4 28L C19 C18 SING N N 5 28L C20 N23 DOUB N N 6 28L C18 C17 DOUB N N 7 28L N23 C24 SING N N 8 28L C28 C30 SING N N 9 28L C28 C31 SING N N 10 28L C28 C27 SING N N 11 28L C17 C24 SING N N 12 28L C17 C16 SING N N 13 28L C26 C27 DOUB Y N 14 28L C26 C16 SING Y N 15 28L C24 O25 DOUB N N 16 28L C27 C32 SING Y N 17 28L C16 C15 DOUB Y N 18 28L C32 O33 SING N N 19 28L C32 C14 DOUB Y N 20 28L C15 C14 SING Y N 21 28L C15 N12 SING Y N 22 28L O33 C34 SING N N 23 28L C14 C13 SING Y N 24 28L N12 C11 DOUB Y N 25 28L C11 C10 SING Y N 26 28L C13 C10 DOUB Y N 27 28L C10 C9 SING N N 28 28L C9 C8 DOUB Y N 29 28L C9 C6 SING Y N 30 28L C8 C7 SING Y N 31 28L C6 C5 DOUB Y N 32 28L C7 C4 DOUB Y N 33 28L C5 C4 SING Y N 34 28L C4 N3 SING N N 35 28L N3 S2 SING N N 36 28L O36 S2 DOUB N N 37 28L C1 S2 SING N N 38 28L S2 O35 DOUB N N 39 28L C1 H1 SING N N 40 28L C1 H2 SING N N 41 28L C1 H3 SING N N 42 28L N3 H4 SING N N 43 28L C5 H5 SING N N 44 28L C6 H6 SING N N 45 28L C7 H7 SING N N 46 28L C8 H8 SING N N 47 28L C11 H9 SING N N 48 28L C13 H10 SING N N 49 28L C18 H11 SING N N 50 28L C19 H12 SING N N 51 28L C19 H13 SING N N 52 28L C22 H14 SING N N 53 28L C22 H15 SING N N 54 28L C22 H16 SING N N 55 28L C26 H17 SING N N 56 28L C29 H18 SING N N 57 28L C29 H19 SING N N 58 28L C29 H20 SING N N 59 28L C30 H21 SING N N 60 28L C30 H22 SING N N 61 28L C30 H23 SING N N 62 28L C31 H24 SING N N 63 28L C31 H25 SING N N 64 28L C31 H26 SING N N 65 28L C34 H27 SING N N 66 28L C34 H28 SING N N 67 28L C34 H29 SING N N 68 # 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 28L SMILES ACDLabs 12.01 "O=C4N=C(OC)CC=C4c3cc(c(OC)c2c3ncc(c1ccc(NS(=O)(=O)C)cc1)c2)C(C)(C)C" 28L InChI InChI 1.03 "InChI=1S/C27H29N3O5S/c1-27(2,3)22-14-20(19-11-12-23(34-4)29-26(19)31)24-21(25(22)35-5)13-17(15-28-24)16-7-9-18(10-8-16)30-36(6,32)33/h7-11,13-15,30H,12H2,1-6H3" 28L InChIKey InChI 1.03 WIFOHKJFYGHEDH-UHFFFAOYSA-N 28L SMILES_CANONICAL CACTVS 3.385 "COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C" 28L SMILES CACTVS 3.385 "COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C" 28L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=O)C)C4=CCC(=NC4=O)OC" 28L SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=O)C)C4=CCC(=NC4=O)OC" # 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 28L "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide" 28L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[6-tert-butyl-5-methoxy-8-(2-methoxy-6-oxidanylidene-3H-pyridin-5-yl)quinolin-3-yl]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 28L "Create component" 2013-09-10 RCSB 28L "Initial release" 2014-05-07 RCSB #