data_HQK
#

_chem_comp.id                                   HQK
_chem_comp.name                                 Pyridaben
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H25 Cl N2 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-16
_chem_comp.pdbx_modified_date                   2020-08-28
_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                       364.933
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HQK
_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       6Q8X
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
HQK  C1   C1   C   0  1  N  N  N  -66.663   9.480  296.208   6.621  -0.021   0.126  C1   HQK   1  
HQK  C2   C2   C   0  1  N  N  N  -67.689  10.415  296.857   7.202  -0.025   1.541  C2   HQK   2  
HQK  C3   C3   C   0  1  N  N  N  -66.741   8.116  296.903   6.936   1.315  -0.550  C3   HQK   3  
HQK  N    N1   N   0  1  N  N  N  -59.413   9.023  300.735  -4.215  -0.551   0.042  N    HQK   4  
HQK  C    C4   C   0  1  N  N  N  -67.036   9.296  294.734   7.242  -1.161  -0.684  C    HQK   5  
HQK  O    O1   O   0  1  N  N  N  -57.822  10.324  301.703  -4.466   1.647   0.309  O    HQK   6  
HQK  C10  C5   C   0  1  N  N  N  -61.276  11.708  296.690   0.894  -0.744   0.393  C10  HQK   7  
HQK  C11  C6   C   0  1  N  N  N  -60.377  11.174  299.280  -1.584  -0.147  -0.603  C11  HQK   8  
HQK  C12  C7   C   0  1  N  N  N  -59.315  11.305  300.144  -2.391   0.934  -0.294  C12  HQK   9  
HQK  C13  C8   C   0  1  N  N  N  -58.766  10.231  300.928  -3.735   0.708   0.033  C13  HQK  10  
HQK  C14  C9   C   0  1  N  N  N  -60.927   9.825  299.210  -2.134  -1.448  -0.591  C14  HQK  11  
HQK  C15  C10  C   0  1  N  N  N  -58.909   7.834  301.512  -5.619  -0.790   0.383  C15  HQK  12  
HQK  C16  C11  C   0  1  N  N  N  -58.874   8.194  302.993  -6.519  -0.054  -0.612  C16  HQK  13  
HQK  C17  C12  C   0  1  N  N  N  -57.501   7.496  301.032  -5.911  -2.291   0.321  C17  HQK  14  
HQK  C18  C13  C   0  1  N  N  N  -59.825   6.630  301.302  -5.895  -0.275   1.797  C18  HQK  15  
HQK  C4   C14  C   0  1  Y  N  N  -65.251  10.064  296.335   5.128  -0.209   0.195  C4   HQK  16  
HQK  C5   C15  C   0  1  Y  N  N  -65.050  11.359  296.797   4.347   0.703   0.880  C5   HQK  17  
HQK  C6   C16  C   0  1  Y  N  N  -63.775  11.884  296.910   2.977   0.530   0.943  C6   HQK  18  
HQK  C7   C17  C   0  1  Y  N  N  -62.662  11.135  296.566   2.388  -0.555   0.323  C7   HQK  19  
HQK  C8   C18  C   0  1  Y  N  N  -62.859   9.844  296.104   3.169  -1.468  -0.361  C8   HQK  20  
HQK  C9   C19  C   0  1  Y  N  N  -64.132   9.315  295.990   4.538  -1.292  -0.430  C9   HQK  21  
HQK  N1   N2   N   0  1  N  N  N  -60.494   8.809  299.876  -3.386  -1.631  -0.278  N1   HQK  22  
HQK  S    S1   S   0  1  N  N  N  -61.050  12.482  298.322   0.114   0.096  -1.008  S    HQK  23  
HQK  CL   CL1  CL  0  0  N  N  N  -58.562  12.839  300.333  -1.744   2.546  -0.301  CL   HQK  24  
HQK  H1   H1   H   0  1  N  N  N  -67.436  10.558  297.918   6.978  -0.977   2.023  H1   HQK  25  
HQK  H2   H2   H   0  1  N  N  N  -67.676  11.387  296.342   8.283   0.111   1.491  H2   HQK  26  
HQK  H3   H3   H   0  1  N  N  N  -68.692   9.971  296.776   6.760   0.787   2.118  H3   HQK  27  
HQK  H4   H4   H   0  1  N  N  N  -66.476   8.229  297.965   6.494   2.127   0.026  H4   HQK  28  
HQK  H5   H5   H   0  1  N  N  N  -67.764   7.721  296.821   8.016   1.452  -0.601  H5   HQK  29  
HQK  H6   H6   H   0  1  N  N  N  -66.039   7.419  296.422   6.522   1.318  -1.559  H6   HQK  30  
HQK  H7   H7   H   0  1  N  N  N  -68.050   8.877  294.661   6.828  -1.158  -1.692  H7   HQK  31  
HQK  H8   H8   H   0  1  N  N  N  -67.005  10.270  294.224   8.323  -1.025  -0.734  H8   HQK  32  
HQK  H9   H9   H   0  1  N  N  N  -66.321   8.609  294.258   7.018  -2.113  -0.202  H9   HQK  33  
HQK  H10  H10  H   0  1  N  N  N  -60.538  10.901  296.567   0.660  -1.808   0.355  H10  HQK  34  
HQK  H11  H11  H   0  1  N  N  N  -61.126  12.465  295.906   0.518  -0.323   1.325  H11  HQK  35  
HQK  H12  H12  H   0  1  N  N  N  -61.764   9.664  298.547  -1.511  -2.297  -0.830  H12  HQK  36  
HQK  H13  H13  H   0  1  N  N  N  -58.507   7.333  303.572  -6.322  -0.421  -1.620  H13  HQK  37  
HQK  H14  H14  H   0  1  N  N  N  -58.202   9.051  303.146  -7.564  -0.232  -0.358  H14  HQK  38  
HQK  H15  H15  H   0  1  N  N  N  -59.887   8.457  303.330  -6.311   1.015  -0.568  H15  HQK  39  
HQK  H16  H16  H   0  1  N  N  N  -57.121   6.629  301.592  -5.270  -2.815   1.030  H16  HQK  40  
HQK  H17  H17  H   0  1  N  N  N  -57.527   7.257  299.959  -6.956  -2.468   0.575  H17  HQK  41  
HQK  H18  H18  H   0  1  N  N  N  -56.840   8.359  301.199  -5.714  -2.658  -0.687  H18  HQK  42  
HQK  H19  H19  H   0  1  N  N  N  -59.442   5.773  301.876  -5.688   0.794   1.842  H19  HQK  43  
HQK  H20  H20  H   0  1  N  N  N  -60.840   6.877  301.646  -6.940  -0.453   2.051  H20  HQK  44  
HQK  H21  H21  H   0  1  N  N  N  -59.853   6.373  300.233  -5.255  -0.799   2.506  H21  HQK  45  
HQK  H22  H22  H   0  1  N  N  N  -65.901  11.964  297.072   4.807   1.551   1.365  H22  HQK  46  
HQK  H23  H23  H   0  1  N  N  N  -63.646  12.893  297.272   2.367   1.243   1.478  H23  HQK  47  
HQK  H24  H24  H   0  1  N  N  N  -62.006   9.242  295.829   2.708  -2.316  -0.846  H24  HQK  48  
HQK  H25  H25  H   0  1  N  N  N  -64.258   8.305  295.628   5.148  -2.005  -0.965  H25  HQK  49  
#   #
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
HQK  C    C1   SING  N  N   1  
HQK  C9   C8   DOUB  Y  N   2  
HQK  C9   C4   SING  Y  N   3  
HQK  C8   C7   SING  Y  N   4  
HQK  C1   C4   SING  N  N   5  
HQK  C1   C2   SING  N  N   6  
HQK  C1   C3   SING  N  N   7  
HQK  C4   C5   DOUB  Y  N   8  
HQK  C7   C10  SING  N  N   9  
HQK  C7   C6   DOUB  Y  N  10  
HQK  C10  S    SING  N  N  11  
HQK  C5   C6   SING  Y  N  12  
HQK  S    C11  SING  N  N  13  
HQK  C14  C11  SING  N  N  14  
HQK  C14  N1   DOUB  N  N  15  
HQK  C11  C12  DOUB  N  N  16  
HQK  N1   N    SING  N  N  17  
HQK  C12  CL   SING  N  N  18  
HQK  C12  C13  SING  N  N  19  
HQK  N    C13  SING  N  N  20  
HQK  N    C15  SING  N  N  21  
HQK  C13  O    DOUB  N  N  22  
HQK  C17  C15  SING  N  N  23  
HQK  C18  C15  SING  N  N  24  
HQK  C15  C16  SING  N  N  25  
HQK  C2   H1   SING  N  N  26  
HQK  C2   H2   SING  N  N  27  
HQK  C2   H3   SING  N  N  28  
HQK  C3   H4   SING  N  N  29  
HQK  C3   H5   SING  N  N  30  
HQK  C3   H6   SING  N  N  31  
HQK  C    H7   SING  N  N  32  
HQK  C    H8   SING  N  N  33  
HQK  C    H9   SING  N  N  34  
HQK  C10  H10  SING  N  N  35  
HQK  C10  H11  SING  N  N  36  
HQK  C14  H12  SING  N  N  37  
HQK  C16  H13  SING  N  N  38  
HQK  C16  H14  SING  N  N  39  
HQK  C16  H15  SING  N  N  40  
HQK  C17  H16  SING  N  N  41  
HQK  C17  H17  SING  N  N  42  
HQK  C17  H18  SING  N  N  43  
HQK  C18  H19  SING  N  N  44  
HQK  C18  H20  SING  N  N  45  
HQK  C18  H21  SING  N  N  46  
HQK  C5   H22  SING  N  N  47  
HQK  C6   H23  SING  N  N  48  
HQK  C8   H24  SING  N  N  49  
HQK  C9   H25  SING  N  N  50  
#   #
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
HQK  InChI             InChI                 1.03   "InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3"  
HQK  InChIKey          InChI                 1.03   DWFZBUWUXWZWKD-UHFFFAOYSA-N  
HQK  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C"  
HQK  SMILES            CACTVS                3.385  "CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C"  
HQK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)c1ccc(cc1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl"  
HQK  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)c1ccc(cc1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          HQK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-~{tert}-butyl-5-[(4-~{tert}-butylphenyl)methylsulfanyl]-4-chloranyl-pyridazin-3-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
HQK  "Create component"  2018-12-16  EBI   
HQK  "Initial release"   2020-09-02  RCSB  
##
