data_SWQ
#

_chem_comp.id                                   SWQ
_chem_comp.name                                 "6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H10 N4 O S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-02
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       290.364
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SWQ
_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       7B45
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
SWQ  C01  C1   C  0  1  N  N  N  29.775  65.326  68.959  -5.205   1.854   0.241  C01  SWQ   1  
SWQ  C03  C2   C  0  1  Y  N  N  30.309  65.717  71.795  -3.057   0.062   0.141  C03  SWQ   2  
SWQ  C04  C3   C  0  1  Y  N  N  30.859  65.503  73.049  -3.251   0.251  -1.224  C04  SWQ   3  
SWQ  C05  C4   C  0  1  Y  N  N  30.520  66.350  74.094  -2.441  -0.400  -2.134  C05  SWQ   4  
SWQ  C06  C5   C  0  1  Y  N  N  29.635  67.398  73.902  -1.437  -1.240  -1.694  C06  SWQ   5  
SWQ  C07  C6   C  0  1  Y  N  N  29.113  67.626  72.638  -1.237  -1.434  -0.332  C07  SWQ   6  
SWQ  C08  C7   C  0  1  Y  N  N  29.452  66.784  71.594  -2.048  -0.781   0.586  C08  SWQ   7  
SWQ  C10  C8   C  0  1  N  N  N  26.364  68.171  72.239   1.460  -1.459   0.242  C10  SWQ   8  
SWQ  C13  C9   C  0  1  N  N  N  22.808  69.008  72.625   2.550   1.992  -0.254  C13  SWQ   9  
SWQ  C17  C10  C  0  1  N  N  N  23.863  67.045  72.169   3.684   0.167   0.267  C17  SWQ  10  
SWQ  C18  C11  C  0  1  N  N  N  24.953  66.219  71.939   3.827  -1.217   0.551  C18  SWQ  11  
SWQ  C19  C12  C  0  1  N  N  N  26.222  66.783  71.972   2.730  -2.009   0.536  C19  SWQ  12  
SWQ  N11  N1   N  0  1  N  N  N  25.317  68.943  72.457   1.322  -0.186  -0.025  N11  SWQ  13  
SWQ  N12  N2   N  0  1  N  N  N  24.076  68.354  72.422   2.431   0.670  -0.022  N12  SWQ  14  
SWQ  N15  N3   N  0  1  N  N  N  21.782  68.042  72.490   3.852   2.321  -0.115  N15  SWQ  15  
SWQ  N16  N4   N  0  1  N  N  N  22.394  66.822  72.216   4.551   1.150   0.209  N16  SWQ  16  
SWQ  O14  O1   O  0  1  N  N  N  22.717  70.152  72.883   1.643   2.756  -0.539  O14  SWQ  17  
SWQ  S02  S1   S  0  1  N  N  N  30.726  64.671  70.363  -4.085   0.898   1.302  S02  SWQ  18  
SWQ  S09  S2   S  0  1  N  N  N  27.952  68.989  72.326   0.043  -2.507   0.228  S09  SWQ  19  
SWQ  H1   H1   H  0  1  N  N  N  29.989  64.729  68.060  -4.624   2.540  -0.375  H1   SWQ  20  
SWQ  H2   H2   H  0  1  N  N  N  28.700  65.273  69.187  -5.765   1.174  -0.401  H2   SWQ  21  
SWQ  H3   H3   H  0  1  N  N  N  30.060  66.373  68.780  -5.898   2.421   0.863  H3   SWQ  22  
SWQ  H4   H4   H  0  1  N  N  N  31.545  64.685  73.211  -4.035   0.906  -1.571  H4   SWQ  23  
SWQ  H5   H5   H  0  1  N  N  N  30.952  66.190  75.071  -2.594  -0.252  -3.193  H5   SWQ  24  
SWQ  H6   H6   H  0  1  N  N  N  29.354  68.032  74.730  -0.806  -1.747  -2.409  H6   SWQ  25  
SWQ  H7   H7   H  0  1  N  N  N  29.043  66.962  70.611  -1.896  -0.929   1.645  H7   SWQ  26  
SWQ  H8   H8   H  0  1  N  N  N  24.819  65.166  71.740   4.798  -1.631   0.775  H8   SWQ  27  
SWQ  H9   H9   H  0  1  N  N  N  27.094  66.171  71.796   2.824  -3.064   0.750  H9   SWQ  28  
SWQ  H10  H10  H  0  1  N  N  N  20.799  68.206  72.576   4.234   3.206  -0.224  H10  SWQ  29  
#   #
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
SWQ  C01  S02  SING  N  N   1  
SWQ  S02  C03  SING  N  N   2  
SWQ  C08  C03  DOUB  Y  N   3  
SWQ  C08  C07  SING  Y  N   4  
SWQ  C03  C04  SING  Y  N   5  
SWQ  C18  C19  DOUB  N  N   6  
SWQ  C18  C17  SING  N  N   7  
SWQ  C19  C10  SING  N  N   8  
SWQ  C17  N16  DOUB  N  N   9  
SWQ  C17  N12  SING  N  N  10  
SWQ  N16  N15  SING  N  N  11  
SWQ  C10  S09  SING  N  N  12  
SWQ  C10  N11  DOUB  N  N  13  
SWQ  S09  C07  SING  N  N  14  
SWQ  N12  N11  SING  N  N  15  
SWQ  N12  C13  SING  N  N  16  
SWQ  N15  C13  SING  N  N  17  
SWQ  C13  O14  DOUB  N  N  18  
SWQ  C07  C06  DOUB  Y  N  19  
SWQ  C04  C05  DOUB  Y  N  20  
SWQ  C06  C05  SING  Y  N  21  
SWQ  C01  H1   SING  N  N  22  
SWQ  C01  H2   SING  N  N  23  
SWQ  C01  H3   SING  N  N  24  
SWQ  C04  H4   SING  N  N  25  
SWQ  C05  H5   SING  N  N  26  
SWQ  C06  H6   SING  N  N  27  
SWQ  C08  H7   SING  N  N  28  
SWQ  C18  H8   SING  N  N  29  
SWQ  C19  H9   SING  N  N  30  
SWQ  N15  H10  SING  N  N  31  
#   #
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
SWQ  InChI             InChI                 1.03   "InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)"  
SWQ  InChIKey          InChI                 1.03   VATRPVZFYDKZHK-UHFFFAOYSA-N  
SWQ  SMILES_CANONICAL  CACTVS                3.385  "CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1"  
SWQ  SMILES            CACTVS                3.385  "CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1"  
SWQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2"  
SWQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2"  
#
_pdbx_chem_comp_identifier.comp_id          SWQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]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
SWQ  "Create component"  2020-12-02  PDBE  
SWQ  "Initial release"   2022-01-12  RCSB  
##
