data_DEY # _chem_comp.id DEY _chem_comp.name ;(2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHEN-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BENZOTHIADI AZIN-7-YL}OXY)PROPANAMIDE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 531.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEY _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 3BR9 _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 DEY O32 O32 O 0 1 N N N 52.055 -5.257 48.574 2.482 -2.838 0.038 O32 DEY 1 DEY S36 S36 S 0 1 N N N 52.908 -6.383 48.900 1.895 -1.737 -0.641 S36 DEY 2 DEY O31 O31 O 0 1 N N N 54.334 -6.242 48.755 1.802 -1.642 -2.056 O31 DEY 3 DEY C9 C9 C 0 1 Y N N 52.270 -7.759 47.989 2.727 -0.280 -0.079 C9 DEY 4 DEY C5 C5 C 0 1 Y N N 52.547 -7.852 46.622 4.092 -0.240 0.038 C5 DEY 5 DEY C8 C8 C 0 1 Y N N 52.001 -8.906 45.879 4.712 0.925 0.478 C8 DEY 6 DEY O34 O34 O 0 1 N N N 52.266 -9.061 44.542 6.065 0.974 0.597 O34 DEY 7 DEY C22 C22 C 0 1 N N R 52.926 -8.023 43.808 6.791 -0.201 0.232 C22 DEY 8 DEY C17 C17 C 0 1 N N N 51.924 -6.919 43.484 6.865 -1.149 1.431 C17 DEY 9 DEY C16 C16 C 0 1 N N N 53.559 -8.619 42.550 8.186 0.181 -0.193 C16 DEY 10 DEY O30 O30 O 0 1 N N N 54.231 -7.974 41.758 8.554 1.333 -0.098 O30 DEY 11 DEY N28 N28 N 0 1 N N N 53.345 -9.966 42.384 9.023 -0.756 -0.678 N28 DEY 12 DEY C3 C3 C 0 1 Y N N 51.173 -9.858 46.495 3.945 2.039 0.794 C3 DEY 13 DEY N26 N26 N 0 1 N N N 52.561 -6.832 50.471 0.347 -1.560 -0.037 N26 DEY 14 DEY C14 C14 C 0 1 N N N 51.721 -7.918 50.797 -0.161 -0.271 -0.011 C14 DEY 15 DEY N24 N24 N 0 1 N N N 51.075 -8.685 49.969 0.581 0.783 0.138 N24 DEY 16 DEY C7 C7 C 0 1 Y N N 51.418 -8.693 48.613 1.939 0.833 0.242 C7 DEY 17 DEY C2 C2 C 0 1 Y N N 50.885 -9.752 47.854 2.572 2.001 0.680 C2 DEY 18 DEY C12 C12 C 0 1 N N N 51.575 -8.145 52.220 -1.614 -0.088 -0.159 C12 DEY 19 DEY C13 C13 C 0 1 N N N 52.192 -7.368 53.122 -2.174 1.189 -0.140 C13 DEY 20 DEY O33 O33 O 0 1 N N N 52.695 -6.126 52.819 -1.388 2.278 0.016 O33 DEY 21 DEY C15 C15 C 0 1 N N N 50.707 -9.255 52.665 -2.468 -1.207 -0.331 C15 DEY 22 DEY O29 O29 O 0 1 N N N 50.079 -9.893 51.828 -2.004 -2.335 -0.356 O29 DEY 23 DEY N27 N27 N 0 1 N N N 50.749 -9.553 54.014 -3.795 -1.017 -0.465 N27 DEY 24 DEY C21 C21 C 0 1 N N N 49.958 -10.685 54.456 -4.677 -2.173 -0.642 C21 DEY 25 DEY C20 C20 C 0 1 N N N 48.489 -10.239 54.588 -5.143 -2.673 0.727 C20 DEY 26 DEY C23 C23 C 0 1 N N N 48.260 -8.974 55.450 -6.065 -3.880 0.543 C23 DEY 27 DEY C19 C19 C 0 1 N N N 46.800 -8.560 55.594 -5.272 -5.040 -0.063 C19 DEY 28 DEY C18 C18 C 0 1 N N N 48.828 -9.120 56.864 -6.629 -4.303 1.901 C18 DEY 29 DEY N25 N25 N 0 1 N N N 51.510 -8.855 54.942 -4.340 0.270 -0.437 N25 DEY 30 DEY C11 C11 C 0 1 N N N 52.199 -7.830 54.524 -3.577 1.330 -0.285 C11 DEY 31 DEY C10 C10 C 0 1 Y N N 53.038 -7.017 55.412 -4.186 2.676 -0.267 C10 DEY 32 DEY C4 C4 C 0 1 Y N N 53.348 -5.687 55.324 -5.185 3.090 -1.072 C4 DEY 33 DEY S35 S35 S 0 1 Y N N 53.851 -7.769 56.711 -3.724 3.984 0.815 S35 DEY 34 DEY C6 C6 C 0 1 Y N N 54.607 -6.314 57.181 -4.930 5.045 0.097 C6 DEY 35 DEY C1 C1 C 0 1 Y N N 54.223 -5.307 56.336 -5.588 4.393 -0.867 C1 DEY 36 DEY H5 H5 H 0 1 N N N 53.177 -7.117 46.143 4.684 -1.109 -0.210 H5 DEY 37 DEY H22 H22 H 0 1 N N N 53.733 -7.575 44.407 6.284 -0.700 -0.594 H22 DEY 38 DEY H17 H17 H 0 1 N N N 51.683 -6.361 44.401 7.419 -2.045 1.153 H17 DEY 39 DEY H17A H17A H 0 0 N N N 52.361 -6.234 42.742 7.373 -0.650 2.257 H17A DEY 40 DEY H17B H17B H 0 0 N N N 51.006 -7.366 43.075 5.857 -1.425 1.739 H17B DEY 41 DEY HN28 HN28 H 0 0 N N N 52.788 -10.325 43.133 8.729 -1.678 -0.754 HN28 DEY 42 DEY HN2A HN2A H 0 0 N N N 53.697 -10.510 41.622 9.921 -0.510 -0.952 HN2A DEY 43 DEY H3 H3 H 0 1 N N N 50.760 -10.671 45.916 4.430 2.942 1.134 H3 DEY 44 DEY HN26 HN26 H 0 0 N N N 52.969 -6.305 51.217 -0.169 -2.319 0.277 HN26 DEY 45 DEY H2 H2 H 0 1 N N N 50.250 -10.486 48.327 1.986 2.873 0.929 H2 DEY 46 DEY HO33 HO33 H 0 0 N N N 52.811 -5.627 53.619 -1.860 3.118 -0.069 HO33 DEY 47 DEY H21 H21 H 0 1 N N N 50.034 -11.501 53.722 -5.543 -1.881 -1.236 H21 DEY 48 DEY H21A H21A H 0 0 N N N 50.329 -11.045 55.427 -4.136 -2.968 -1.154 H21A DEY 49 DEY H20 H20 H 0 1 N N N 48.114 -10.025 53.576 -4.277 -2.964 1.322 H20 DEY 50 DEY H20A H20A H 0 0 N N N 47.962 -11.059 55.097 -5.684 -1.878 1.240 H20A DEY 51 DEY H23 H23 H 0 1 N N N 48.794 -8.193 54.888 -6.885 -3.613 -0.124 H23 DEY 52 DEY H19 H19 H 0 1 N N N 46.550 -8.460 56.661 -4.870 -4.738 -1.031 H19 DEY 53 DEY H19A H19A H 0 0 N N N 46.641 -7.596 55.089 -4.452 -5.307 0.604 H19A DEY 54 DEY H19B H19B H 0 0 N N N 46.155 -9.325 55.137 -5.928 -5.899 -0.195 H19B DEY 55 DEY H18 H18 H 0 1 N N N 49.926 -9.155 56.817 -7.194 -3.477 2.332 H18 DEY 56 DEY H18A H18A H 0 0 N N N 48.515 -8.261 57.475 -7.286 -5.163 1.769 H18A DEY 57 DEY H18B H18B H 0 0 N N N 48.451 -10.049 57.316 -5.810 -4.570 2.568 H18B DEY 58 DEY H4 H4 H 0 1 N N N 52.963 -5.019 54.567 -5.635 2.452 -1.818 H4 DEY 59 DEY H6 H6 H 0 1 N N N 55.284 -6.204 58.016 -5.114 6.067 0.393 H6 DEY 60 DEY H1 H1 H 0 1 N N N 54.574 -4.292 56.447 -6.378 4.853 -1.442 H1 DEY 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 DEY O32 S36 DOUB N N 1 DEY S36 O31 DOUB N N 2 DEY S36 C9 SING N N 3 DEY S36 N26 SING N N 4 DEY C9 C5 DOUB Y N 5 DEY C9 C7 SING Y N 6 DEY C5 C8 SING Y N 7 DEY C8 O34 SING N N 8 DEY C8 C3 DOUB Y N 9 DEY O34 C22 SING N N 10 DEY C22 C17 SING N N 11 DEY C22 C16 SING N N 12 DEY C16 O30 DOUB N N 13 DEY C16 N28 SING N N 14 DEY C3 C2 SING Y N 15 DEY N26 C14 SING N N 16 DEY C14 N24 DOUB N N 17 DEY C14 C12 SING N N 18 DEY N24 C7 SING N N 19 DEY C7 C2 DOUB Y N 20 DEY C12 C13 DOUB N N 21 DEY C12 C15 SING N N 22 DEY C13 O33 SING N N 23 DEY C13 C11 SING N N 24 DEY C15 O29 DOUB N N 25 DEY C15 N27 SING N N 26 DEY N27 C21 SING N N 27 DEY N27 N25 SING N N 28 DEY C21 C20 SING N N 29 DEY C20 C23 SING N N 30 DEY C23 C19 SING N N 31 DEY C23 C18 SING N N 32 DEY N25 C11 DOUB N N 33 DEY C11 C10 SING N N 34 DEY C10 C4 DOUB Y N 35 DEY C10 S35 SING Y N 36 DEY C4 C1 SING Y N 37 DEY S35 C6 SING Y N 38 DEY C6 C1 DOUB Y N 39 DEY C5 H5 SING N N 40 DEY C22 H22 SING N N 41 DEY C17 H17 SING N N 42 DEY C17 H17A SING N N 43 DEY C17 H17B SING N N 44 DEY N28 HN28 SING N N 45 DEY N28 HN2A SING N N 46 DEY C3 H3 SING N N 47 DEY N26 HN26 SING N N 48 DEY C2 H2 SING N N 49 DEY O33 HO33 SING N N 50 DEY C21 H21 SING N N 51 DEY C21 H21A SING N N 52 DEY C20 H20 SING N N 53 DEY C20 H20A SING N N 54 DEY C23 H23 SING N N 55 DEY C19 H19 SING N N 56 DEY C19 H19A SING N N 57 DEY C19 H19B SING N N 58 DEY C18 H18 SING N N 59 DEY C18 H18A SING N N 60 DEY C18 H18B SING N N 61 DEY C4 H4 SING N N 62 DEY C6 H6 SING N N 63 DEY C1 H1 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 DEY SMILES ACDLabs 10.04 "O=C(N)C(Oc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C" DEY SMILES_CANONICAL CACTVS 3.341 "CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[C@H](C)C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4" DEY SMILES CACTVS 3.341 "CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[CH](C)C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4" DEY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)O[C@H](C)C(=O)N" DEY SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OC(C)C(=O)N" DEY InChI InChI 1.03 "InChI=1S/C23H25N5O6S2/c1-12(2)8-9-28-23(31)18(20(29)19(26-28)16-5-4-10-35-16)22-25-15-7-6-14(34-13(3)21(24)30)11-17(15)36(32,33)27-22/h4-7,10-13,29H,8-9H2,1-3H3,(H2,24,30)(H,25,27)/t13-/m1/s1" DEY InChIKey InChI 1.03 BPHLZVCJUQBQLM-CYBMUJFWSA-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 DEY "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}oxy)propanamide" DEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]oxy]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DEY "Create component" 2008-01-02 RCSB DEY "Modify aromatic_flag" 2011-06-04 RCSB DEY "Modify descriptor" 2011-06-04 RCSB DEY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DEY _pdbx_chem_comp_synonyms.name "(2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHEN-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BENZOTHIADIAZIN-7-YL}OXY)PROPANAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##