data_N34
#

_chem_comp.id                                   N34
_chem_comp.name                                 
;N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro
-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H29 N5 O6 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,
2,4-benzothiadiazin-7-yl}methanesulfonamide
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-05-01
_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                       511.615
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N34
_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       3CVK
_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
N34  C4    C4    C  0  1  Y  N  N  96.435   9.159  57.871  -1.944   0.005   0.538  C4    N34   1  
N34  C5    C5    C  0  1  Y  N  N  96.868   9.501  60.647  -4.622  -0.738   0.364  C5    N34   2  
N34  C6    C6    C  0  1  Y  N  N  97.210   8.239  58.606  -2.440  -0.640  -0.601  C6    N34   3  
N34  C7    C7    C  0  1  N  N  N  96.798   8.437  54.229   1.610   0.820  -0.020  C7    N34   4  
N34  C8    C8    C  0  1  N  N  N  97.234   7.514  53.335   1.901   2.073   0.431  C8    N34   5  
N34  C10   C10   C  0  1  N  N  N  96.049   9.628  53.707   2.722  -0.137  -0.167  C10   N34   6  
N34  C13   C13   C  0  1  N  N  N  98.205   9.670  51.115   4.539   2.339  -1.245  C13   N34   7  
N34  C15   C15   C  0  1  N  N  N  92.324  12.096  51.532   7.785  -1.505   0.486  C15   N34   8  
N34  C17   C17   C  0  1  N  N  N  93.142  11.162  49.343   6.850  -2.811   2.400  C17   N34   9  
N34  C20   C20   C  0  1  N  N  N  95.238  10.864  51.730   5.085  -0.626  -0.234  C20   N34  10  
N34  C21   C21   C  0  1  N  N  N  92.743  10.811  50.793   6.543  -2.219   1.023  C21   N34  11  
N34  O31   O31   O  0  1  N  N  N  96.766   7.169  62.574  -6.748   0.375   2.046  O31   N34  12  
N34  S34   S34   S  0  1  N  N  N  97.261   8.413  63.135  -7.149  -0.043   0.748  S34   N34  13  
N34  O30   O30   O  0  1  N  N  N  96.852   8.833  64.460  -8.362  -0.756   0.550  O30   N34  14  
N34  C18   C18   C  0  1  N  N  N  99.030   8.297  63.228  -7.017   1.329  -0.431  C18   N34  15  
N34  N26   N26   N  0  1  N  N  N  97.066   9.720  62.047  -5.969  -1.106   0.279  N26   N34  16  
N34  C2    C2    C  0  1  Y  N  N  96.110  10.438  59.929  -4.143  -0.105   1.505  C2    N34  17  
N34  C3    C3    C  0  1  Y  N  N  97.433   8.398  59.987  -3.758  -1.005  -0.694  C3    N34  18  
N34  S33   S33   S  0  1  N  N  N  97.895   6.844  57.783  -1.298  -0.978  -1.911  S33   N34  19  
N34  O28   O28   O  0  1  N  N  N  99.278   6.723  58.169  -0.742  -2.261  -1.655  O28   N34  20  
N34  O29   O29   O  0  1  N  N  N  96.962   5.771  58.014  -1.946  -0.628  -3.126  O29   N34  21  
N34  N23   N23   N  0  1  N  N  N  97.840   7.326  56.153  -0.081   0.140  -1.663  N23   N34  22  
N34  C9    C9    C  0  1  N  N  N  96.914   8.315  55.702   0.228   0.432  -0.345  C9    N34  23  
N34  N22   N22   N  0  1  N  N  N  96.180   9.063  56.488  -0.640   0.381   0.619  N22   N34  24  
N34  C1    C1    C  0  1  Y  N  N  95.900  10.273  58.556  -2.820   0.266   1.598  C1    N34  25  
N34  O27   O27   O  0  1  N  N  N  95.352  10.274  54.503   2.506  -1.323  -0.329  O27   N34  26  
N34  N24   N24   N  0  1  N  N  N  96.100   9.877  52.341   3.983   0.333  -0.119  N24   N34  27  
N34  N25   N25   N  0  1  N  N  N  96.878   9.122  51.450   4.283   1.631   0.029  N25   N34  28  
N34  C11   C11   C  0  1  N  N  N  98.762   8.528  50.284   4.639   3.818  -0.781  C11   N34  29  
N34  C14   C14   C  0  1  N  N  S  97.031   7.703  51.834   3.320   2.450   0.775  C14   N34  30  
N34  C12   C12   C  0  1  N  N  N  98.201   7.270  50.936   3.539   3.909   0.304  C12   N34  31  
N34  O32   O32   O  0  1  N  N  N  97.845   6.325  53.667   0.917   2.979   0.569  O32   N34  32  
N34  C19   C19   C  0  1  N  N  N  93.926  10.120  51.508   5.392  -1.218   1.143  C19   N34  33  
N34  C16   C16   C  0  1  N  N  N  91.551   9.838  50.742   6.144  -3.341   0.063  C16   N34  34  
N34  H13   H13   H  0  1  N  N  N  98.146  10.614  50.554   5.475   2.007  -1.693  H13   N34  35  
N34  H13A  H13A  H  0  0  N  N  N  98.820   9.948  51.984   3.708   2.203  -1.938  H13A  N34  36  
N34  H15   H15   H  0  1  N  N  N  92.224  11.885  52.607   8.605  -2.218   0.401  H15   N34  37  
N34  H15A  H15A  H  0  0  N  N  N  93.089  12.872  51.380   7.566  -1.083  -0.495  H15A  N34  38  
N34  H15B  H15B  H  0  0  N  N  N  91.360  12.448  51.137   8.069  -0.705   1.171  H15B  N34  39  
N34  H17   H17   H  0  1  N  N  N  92.237  11.245  48.723   7.133  -2.011   3.085  H17   N34  40  
N34  H17A  H17A  H  0  0  N  N  N  93.683  12.120  49.333   5.964  -3.319   2.783  H17A  N34  41  
N34  H17B  H17B  H  0  0  N  N  N  93.791  10.370  48.940   7.669  -3.524   2.315  H17B  N34  42  
N34  H20   H20   H  0  1  N  N  N  95.098  11.735  52.387   4.801  -1.425  -0.918  H20   N34  43  
N34  H20A  H20A  H  0  0  N  N  N  95.656  11.268  50.796   5.970  -0.117  -0.616  H20A  N34  44  
N34  H18   H18   H  0  1  N  N  N  99.450   8.273  62.212  -6.023   1.770  -0.365  H18   N34  45  
N34  H18A  H18A  H  0  0  N  N  N  99.427   9.169  63.768  -7.183   0.957  -1.442  H18A  N34  46  
N34  H18B  H18B  H  0  0  N  N  N  99.309   7.377  63.762  -7.766   2.085  -0.194  H18B  N34  47  
N34  HN26  HN26  H  0  0  N  N  N  97.905  10.260  62.120  -6.212  -1.984  -0.054  HN26  N34  48  
N34  H2    H2    H  0  1  N  N  N  95.687  11.291  60.439  -4.815   0.098   2.326  H2    N34  49  
N34  H3    H3    H  0  1  N  N  N  98.030   7.681  60.531  -4.123  -1.497  -1.583  H3    N34  50  
N34  HN23  HN23  H  0  0  N  N  N  98.469   6.908  55.497   0.384   0.561  -2.403  HN23  N34  51  
N34  H1    H1    H  0  1  N  N  N  95.322  11.006  58.013  -2.458   0.757   2.489  H1    N34  52  
N34  H11   H11   H  0  1  N  N  N  98.441   8.608  49.235   5.621   4.023  -0.354  H11   N34  53  
N34  H11A  H11A  H  0  0  N  N  N  99.862   8.529  50.261   4.425   4.497  -1.606  H11A  N34  54  
N34  H14   H14   H  0  1  N  N  N  96.140   7.078  51.677   3.489   2.354   1.847  H14   N34  55  
N34  H12   H12   H  0  1  N  N  N  97.849   6.568  50.166   3.877   4.528   1.135  H12   N34  56  
N34  H12A  H12A  H  0  0  N  N  N  98.976   6.760  51.527   2.620   4.313  -0.121  H12A  N34  57  
N34  HO32  HO32  H  0  0  N  N  N  97.986   5.810  52.881   0.036   2.719   0.265  HO32  N34  58  
N34  H19   H19   H  0  1  N  N  N  94.177   9.241  50.896   5.675  -0.418   1.828  H19   N34  59  
N34  H19A  H19A  H  0  0  N  N  N  93.548   9.961  52.529   4.506  -1.726   1.526  H19A  N34  60  
N34  H16   H16   H  0  1  N  N  N  91.222   9.606  51.766   6.964  -4.054  -0.023  H16   N34  61  
N34  H16A  H16A  H  0  0  N  N  N  90.722  10.302  50.187   5.259  -3.849   0.445  H16A  N34  62  
N34  H16B  H16B  H  0  0  N  N  N  91.857   8.910  50.236   5.926  -2.919  -0.918  H16B  N34  63  
#   #
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
N34  C4   C6    DOUB  Y  N   1  
N34  C4   N22   SING  N  N   2  
N34  C4   C1    SING  Y  N   3  
N34  C5   N26   SING  N  N   4  
N34  C5   C2    SING  Y  N   5  
N34  C5   C3    DOUB  Y  N   6  
N34  C6   C3    SING  Y  N   7  
N34  C6   S33   SING  N  N   8  
N34  C7   C8    DOUB  N  N   9  
N34  C7   C10   SING  N  N  10  
N34  C7   C9    SING  N  N  11  
N34  C8   C14   SING  N  N  12  
N34  C8   O32   SING  N  N  13  
N34  C10  O27   DOUB  N  N  14  
N34  C10  N24   SING  N  N  15  
N34  C13  N25   SING  N  N  16  
N34  C13  C11   SING  N  N  17  
N34  C15  C21   SING  N  N  18  
N34  C17  C21   SING  N  N  19  
N34  C20  N24   SING  N  N  20  
N34  C20  C19   SING  N  N  21  
N34  C21  C19   SING  N  N  22  
N34  C21  C16   SING  N  N  23  
N34  O31  S34   DOUB  N  N  24  
N34  S34  O30   DOUB  N  N  25  
N34  S34  C18   SING  N  N  26  
N34  S34  N26   SING  N  N  27  
N34  C2   C1    DOUB  Y  N  28  
N34  S33  O28   DOUB  N  N  29  
N34  S33  O29   DOUB  N  N  30  
N34  S33  N23   SING  N  N  31  
N34  N23  C9    SING  N  N  32  
N34  C9   N22   DOUB  N  N  33  
N34  N24  N25   SING  N  N  34  
N34  N25  C14   SING  N  N  35  
N34  C11  C12   SING  N  N  36  
N34  C14  C12   SING  N  N  37  
N34  C13  H13   SING  N  N  38  
N34  C13  H13A  SING  N  N  39  
N34  C15  H15   SING  N  N  40  
N34  C15  H15A  SING  N  N  41  
N34  C15  H15B  SING  N  N  42  
N34  C17  H17   SING  N  N  43  
N34  C17  H17A  SING  N  N  44  
N34  C17  H17B  SING  N  N  45  
N34  C20  H20   SING  N  N  46  
N34  C20  H20A  SING  N  N  47  
N34  C18  H18   SING  N  N  48  
N34  C18  H18A  SING  N  N  49  
N34  C18  H18B  SING  N  N  50  
N34  N26  HN26  SING  N  N  51  
N34  C2   H2    SING  N  N  52  
N34  C3   H3    SING  N  N  53  
N34  N23  HN23  SING  N  N  54  
N34  C1   H1    SING  N  N  55  
N34  C11  H11   SING  N  N  56  
N34  C11  H11A  SING  N  N  57  
N34  C14  H14   SING  N  N  58  
N34  C12  H12   SING  N  N  59  
N34  C12  H12A  SING  N  N  60  
N34  O32  HO32  SING  N  N  61  
N34  C19  H19   SING  N  N  62  
N34  C19  H19A  SING  N  N  63  
N34  C16  H16   SING  N  N  64  
N34  C16  H16A  SING  N  N  65  
N34  C16  H16B  SING  N  N  66  
#   #
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
N34  SMILES            ACDLabs               10.04  "O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C4N(N(C3=O)CCC(C)(C)C)CCC4)C"  
N34  SMILES_CANONICAL  CACTVS                3.341  "CC(C)(C)CCN1N2CCC[C@H]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O"  
N34  SMILES            CACTVS                3.341  "CC(C)(C)CCN1N2CCC[CH]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O"  
N34  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)(C)CCN1C(=O)C(=C([C@H]2[N@@]1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C"  
N34  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C"  
N34  InChI             InChI                 1.03   "InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)/t15-/m0/s1"  
N34  InChIKey          InChI                 1.03   OCQGEVFPTYSQCK-HNNXBMFYSA-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
N34  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide"  
N34  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[3-[(4aS,8S)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f]pyridazin-3-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-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
N34  "Create component"      2008-05-01  RCSB  
N34  "Modify aromatic_flag"  2011-06-04  RCSB  
N34  "Modify descriptor"     2011-06-04  RCSB  
N34  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     N34
_pdbx_chem_comp_synonyms.name        "N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
