data_89D # _chem_comp.id 89D _chem_comp.name "17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 F2 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-12 _chem_comp.pdbx_modified_date 2017-05-05 _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 492.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89D _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 5UEX _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 89D C4 C1 C 0 1 Y N N 13.491 13.683 24.262 4.691 1.978 -0.534 C4 89D 1 89D C5 C2 C 0 1 Y N N 13.087 11.329 24.257 3.020 3.655 -0.868 C5 89D 2 89D C6 C3 C 0 1 Y N N 12.045 12.113 18.765 -0.628 -0.535 0.460 C6 89D 3 89D C7 C4 C 0 1 Y N N 13.492 13.725 22.878 3.710 1.010 -0.432 C7 89D 4 89D C8 C5 C 0 1 Y N N 9.664 11.846 18.759 -2.381 0.937 1.238 C8 89D 5 89D C10 C6 C 0 1 Y N N 13.289 12.538 22.184 2.365 1.371 -0.474 C10 89D 6 89D C13 C7 C 0 1 N N N 15.148 13.390 17.033 1.390 -3.705 0.000 C13 89D 7 89D C15 C8 C 0 1 N N N 13.268 12.187 17.976 -0.229 -1.915 0.103 C15 89D 8 89D C17 C9 C 0 1 N N N 15.602 12.127 16.407 0.410 -4.505 -0.599 C17 89D 9 89D C20 C10 C 0 1 N N N 13.753 16.174 20.057 4.314 -2.205 1.415 C20 89D 10 89D C21 C11 C 0 1 N N N 14.482 15.144 19.221 2.876 -2.291 1.930 C21 89D 11 89D C22 C12 C 0 1 N N N 8.139 8.996 16.762 -6.154 0.085 -1.796 C22 89D 12 89D C24 C13 C 0 1 N N N 8.685 10.127 15.923 -6.247 1.313 -0.889 C24 89D 13 89D C1 C14 C 0 1 Y N N 9.660 12.013 20.125 -1.476 1.990 1.268 C1 89D 14 89D C2 C15 C 0 1 Y N N 10.836 12.218 20.813 -0.178 1.791 0.853 C2 89D 15 89D C3 C16 C 0 1 Y N N 10.865 11.895 18.080 -1.957 -0.317 0.833 C3 89D 16 89D C9 C17 C 0 1 Y N N 12.048 12.263 20.142 0.253 0.558 0.386 C9 89D 17 89D C11 C18 C 0 1 Y N N 13.271 12.507 24.940 4.352 3.302 -0.743 C11 89D 18 89D C12 C19 C 0 1 Y N N 13.110 11.355 22.881 2.034 2.689 -0.752 C12 89D 19 89D C14 C20 C 0 1 N N N 13.672 11.064 17.385 -1.157 -2.757 -0.435 C14 89D 20 89D C16 C21 C 0 1 N N N 14.038 13.381 17.783 1.077 -2.409 0.370 C16 89D 21 89D C18 C22 C 0 1 N N N 13.782 15.069 22.268 4.110 -0.439 -0.338 C18 89D 22 89D C19 C23 C 0 1 N N N 12.896 15.546 21.139 4.639 -0.751 1.061 C19 89D 23 89D C23 C24 C 0 1 N N N 15.191 9.773 16.005 -1.860 -4.892 -1.371 C23 89D 24 89D N25 N1 N 0 1 N N N 14.803 11.019 16.617 -0.833 -4.025 -0.786 N25 89D 25 89D N26 N2 N 0 1 N N N 8.373 11.621 18.159 -3.714 1.140 1.607 N26 89D 26 89D O27 O1 O 0 1 N N N 16.628 12.136 15.747 0.682 -5.640 -0.954 O27 89D 27 89D O28 O2 O 0 1 N N N 6.646 11.682 16.262 -5.484 2.668 1.013 O28 89D 28 89D O29 O3 O 0 1 N N N 8.883 12.738 15.841 -3.794 1.212 -0.802 O29 89D 29 89D O30 O4 O 0 1 N N N 13.280 12.488 20.790 1.456 0.419 -0.196 O30 89D 30 89D O31 O5 O 0 1 N N N 13.516 14.506 18.397 2.001 -1.656 1.000 O31 89D 31 89D F32 F1 F 0 1 N N N 13.262 12.514 26.281 5.316 4.244 -0.814 F32 89D 32 89D F33 F2 F 0 1 N N N 12.910 10.206 22.226 0.750 3.051 -0.972 F33 89D 33 89D S34 S1 S 0 1 N N N 8.081 11.705 16.467 -4.959 1.225 0.380 S34 89D 34 89D H4 H1 H 0 1 N N N 13.666 14.591 24.820 5.730 1.695 -0.440 H4 89D 35 89D H5 H2 H 0 1 N N N 12.928 10.402 24.789 2.746 4.685 -1.049 H5 89D 36 89D H13 H3 H 0 1 N N N 15.703 14.305 16.887 2.380 -4.090 0.179 H13 89D 37 89D H201 H4 H 0 0 N N N 14.496 16.831 20.533 4.997 -2.548 2.190 H201 89D 38 89D H202 H5 H 0 0 N N N 13.106 16.770 19.397 4.424 -2.826 0.527 H202 89D 39 89D H212 H6 H 0 0 N N N 15.243 15.636 18.597 2.592 -3.333 2.062 H212 89D 40 89D H211 H7 H 0 0 N N N 14.967 14.404 19.875 2.812 -1.779 2.892 H211 89D 41 89D H223 H8 H 0 0 N N N 8.537 8.039 16.392 -6.929 0.138 -2.560 H223 89D 42 89D H222 H9 H 0 0 N N N 8.441 9.138 17.810 -5.174 0.059 -2.273 H222 89D 43 89D H221 H10 H 0 0 N N N 7.041 8.987 16.695 -6.291 -0.818 -1.200 H221 89D 44 89D H1 H13 H 0 1 N N N 8.724 11.983 20.664 -1.789 2.962 1.617 H1 89D 45 89D H2 H14 H 0 1 N N N 10.813 12.345 21.885 0.526 2.608 0.932 H2 89D 46 89D H3 H15 H 0 1 N N N 10.882 11.762 17.008 -2.662 -1.137 0.819 H3 89D 47 89D H14 H16 H 0 1 N N N 13.090 10.164 17.516 -2.170 -2.414 -0.588 H14 89D 48 89D H182 H17 H 0 0 N N N 13.714 15.815 23.074 3.265 -1.076 -0.577 H182 89D 49 89D H181 H18 H 0 0 N N N 14.812 15.038 21.884 4.909 -0.637 -1.063 H181 89D 50 89D H191 H19 H 0 0 N N N 12.183 16.292 21.522 4.189 -0.083 1.789 H191 89D 51 89D H192 H20 H 0 0 N N N 12.344 14.692 20.720 5.725 -0.618 1.063 H192 89D 52 89D H233 H21 H 0 0 N N N 14.460 8.993 16.264 -1.431 -5.871 -1.584 H233 89D 53 89D H231 H22 H 0 0 N N N 15.224 9.896 14.912 -2.686 -5.002 -0.668 H231 89D 54 89D H232 H23 H 0 0 N N N 16.186 9.479 16.371 -2.227 -4.447 -2.296 H232 89D 55 89D H6 H25 H 0 1 N N N 6.273 12.510 16.540 -6.162 2.574 1.695 H6 89D 56 89D H7 H26 H 0 1 N N N 8.574 13.592 16.120 -3.554 0.327 -1.107 H7 89D 57 89D H241 H27 H 0 0 N N N 9.783 10.123 15.992 -6.109 2.216 -1.484 H241 89D 58 89D H242 H28 H 0 0 N N N 8.383 9.972 14.877 -7.226 1.339 -0.411 H242 89D 59 89D H26 H29 H 0 1 N N N 8.100 10.700 18.437 -3.949 1.234 2.544 H26 89D 60 # 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 89D C4 C7 DOUB Y N 1 89D C4 C11 SING Y N 2 89D C5 C11 DOUB Y N 3 89D C5 C12 SING Y N 4 89D C6 C15 SING N N 5 89D C6 C3 DOUB Y N 6 89D C6 C9 SING Y N 7 89D C7 C10 SING Y N 8 89D C7 C18 SING N N 9 89D C8 C1 DOUB Y N 10 89D C8 C3 SING Y N 11 89D C8 N26 SING N N 12 89D C10 C12 DOUB Y N 13 89D C10 O30 SING N N 14 89D C13 C17 SING N N 15 89D C13 C16 DOUB N N 16 89D C15 C14 DOUB N N 17 89D C15 C16 SING N N 18 89D C17 N25 SING N N 19 89D C17 O27 DOUB N N 20 89D C20 C21 SING N N 21 89D C20 C19 SING N N 22 89D C21 O31 SING N N 23 89D C22 C24 SING N N 24 89D C24 S34 SING N N 25 89D C1 C2 SING Y N 26 89D C2 C9 DOUB Y N 27 89D C9 O30 SING N N 28 89D C11 F32 SING N N 29 89D C12 F33 SING N N 30 89D C14 N25 SING N N 31 89D C16 O31 SING N N 32 89D C18 C19 SING N N 33 89D C23 N25 SING N N 34 89D N26 S34 SING N N 35 89D O28 S34 SING N N 36 89D O29 S34 SING N N 37 89D C4 H4 SING N N 38 89D C5 H5 SING N N 39 89D C13 H13 SING N N 40 89D C20 H201 SING N N 41 89D C20 H202 SING N N 42 89D C21 H212 SING N N 43 89D C21 H211 SING N N 44 89D C22 H223 SING N N 45 89D C22 H222 SING N N 46 89D C22 H221 SING N N 47 89D C24 H241 SING N N 48 89D C24 H242 SING N N 49 89D C1 H1 SING N N 50 89D C2 H2 SING N N 51 89D C3 H3 SING N N 52 89D C14 H14 SING N N 53 89D C18 H182 SING N N 54 89D C18 H181 SING N N 55 89D C19 H191 SING N N 56 89D C19 H192 SING N N 57 89D C23 H233 SING N N 58 89D C23 H231 SING N N 59 89D C23 H232 SING N N 60 89D N26 H26 SING N N 61 89D O28 H6 SING N N 62 89D O29 H7 SING N N 63 # 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 89D SMILES ACDLabs 12.01 "c1c3c(c(cc1F)F)Oc4c(C2=CN(C(C=C2OCCCC3)=O)C)cc(cc4)NS(CC)(O)O" 89D InChI InChI 1.03 "InChI=1S/C24H26F2N2O5S/c1-3-34(30,31)27-17-7-8-21-18(12-17)19-14-28(2)23(29)13-22(19)32-9-5-4-6-15-10-16(25)11-20(26)24(15)33-21/h7-8,10-14,27,30-31H,3-6,9H2,1-2H3" 89D InChIKey InChI 1.03 VWDSFGMYIKNVLS-UHFFFAOYSA-N 89D SMILES_CANONICAL CACTVS 3.385 "CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCCCOC4=CC(=O)N(C)C=C4c2c1" 89D SMILES CACTVS 3.385 "CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCCCOC4=CC(=O)N(C)C=C4c2c1" 89D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc(cc(c4O2)F)F)C)(O)O" 89D SMILES "OpenEye OEToolkits" 2.0.6 "CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc(cc(c4O2)F)F)C)(O)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 89D "SYSTEMATIC NAME" ACDLabs 12.01 "17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 89D "Create component" 2017-01-12 RCSB 89D "Initial release" 2017-05-10 RCSB #