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        ?
##
