data_SUQ
#

_chem_comp.id                                   SUQ
_chem_comp.name                                 "6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H7 Cl N4 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-01
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       278.717
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SUQ
_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       7B3P
_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
SUQ  C02  C1   C   0  1  Y  N  N  29.910  67.347  72.743  -3.523   0.373  -0.031  C02   SUQ   1  
SUQ  C03  C2   C   0  1  Y  N  N  29.336  67.452  71.492  -2.935  -0.040  -1.214  C03   SUQ   2  
SUQ  C04  C3   C   0  1  Y  N  N  28.285  68.327  71.327  -1.878  -0.928  -1.188  C04   SUQ   3  
SUQ  C05  C4   C   0  1  Y  N  N  27.868  69.077  72.421  -1.405  -1.407   0.027  C05   SUQ   4  
SUQ  C06  C5   C   0  1  Y  N  N  28.444  68.954  73.676  -1.996  -0.991   1.213  C06   SUQ   5  
SUQ  C07  C6   C   0  1  Y  N  N  29.490  68.082  73.828  -3.050  -0.098   1.181  C07   SUQ   6  
SUQ  C09  C7   C   0  1  N  N  N  25.009  69.256  72.224   1.352  -1.484   0.019  C09   SUQ   7  
SUQ  C12  C8   C   0  1  N  N  N  21.353  69.779  72.001   2.381   2.021   0.073  C12   SUQ   8  
SUQ  C16  C9   C   0  1  N  N  N  22.638  67.890  72.237   3.563   0.157  -0.064  C16   SUQ   9  
SUQ  C17  C10  C   0  1  N  N  N  23.822  67.186  72.388   3.735  -1.251  -0.122  C17   SUQ  10  
SUQ  C18  C11  C   0  1  N  N  N  25.040  67.843  72.376   2.645  -2.051  -0.081  C18   SUQ  11  
SUQ  N10  N1   N   0  1  N  N  N  23.868  69.898  72.104   1.186  -0.188   0.073  N10   SUQ  12  
SUQ  N11  N2   N   0  1  N  N  N  22.684  69.240  72.128   2.287   0.677   0.033  N11   SUQ  13  
SUQ  N14  N3   N   0  1  N  N  N  20.461  68.694  72.078   3.689   2.347   0.003  N14   SUQ  14  
SUQ  N15  N4   N   0  1  N  N  N  21.216  67.523  72.243   4.418   1.152  -0.083  N15   SUQ  15  
SUQ  O13  O1   O   0  1  N  N  N  21.110  70.942  71.862   1.450   2.803   0.157  O13   SUQ  16  
SUQ  S08  S1   S   0  1  N  N  N  26.507  70.223  72.198  -0.057  -2.542   0.063  S08   SUQ  17  
SUQ  CL1  CL1  CL  0  0  N  N  N  31.245  66.210  72.951  -4.851   1.490  -0.067  CL01  SUQ  18  
SUQ  H1   H1   H   0  1  N  N  N  29.702  66.863  70.664  -3.304   0.333  -2.158  H1    SUQ  19  
SUQ  H2   H2   H   0  1  N  N  N  27.796  68.428  70.369  -1.421  -1.250  -2.112  H2    SUQ  20  
SUQ  H3   H3   H   0  1  N  N  N  28.078  69.531  74.512  -1.630  -1.362   2.159  H3    SUQ  21  
SUQ  H4   H4   H   0  1  N  N  N  29.978  67.973  74.785  -3.507   0.229   2.103  H4    SUQ  22  
SUQ  H5   H5   H   0  1  N  N  N  23.794  66.114  72.516   4.724  -1.678  -0.198  H5    SUQ  23  
SUQ  H6   H6   H   0  1  N  N  N  25.972  67.306  72.478   2.761  -3.124  -0.124  H6    SUQ  24  
SUQ  H7   H7   H   0  1  N  N  N  19.464  68.748  72.025   4.057   3.244   0.009  H7    SUQ  25  
#   #
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
SUQ  C04  C03  DOUB  Y  N   1  
SUQ  C04  C05  SING  Y  N   2  
SUQ  C03  C02  SING  Y  N   3  
SUQ  O13  C12  DOUB  N  N   4  
SUQ  C12  N14  SING  N  N   5  
SUQ  C12  N11  SING  N  N   6  
SUQ  N14  N15  SING  N  N   7  
SUQ  N10  N11  SING  N  N   8  
SUQ  N10  C09  DOUB  N  N   9  
SUQ  N11  C16  SING  N  N  10  
SUQ  S08  C09  SING  N  N  11  
SUQ  S08  C05  SING  N  N  12  
SUQ  C09  C18  SING  N  N  13  
SUQ  C16  N15  DOUB  N  N  14  
SUQ  C16  C17  SING  N  N  15  
SUQ  C18  C17  DOUB  N  N  16  
SUQ  C05  C06  DOUB  Y  N  17  
SUQ  C02  CL1  SING  N  N  18  
SUQ  C02  C07  DOUB  Y  N  19  
SUQ  C06  C07  SING  Y  N  20  
SUQ  C03  H1   SING  N  N  21  
SUQ  C04  H2   SING  N  N  22  
SUQ  C06  H3   SING  N  N  23  
SUQ  C07  H4   SING  N  N  24  
SUQ  C17  H5   SING  N  N  25  
SUQ  C18  H6   SING  N  N  26  
SUQ  N14  H7   SING  N  N  27  
#   #
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
SUQ  InChI             InChI                 1.03   "InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)"  
SUQ  InChIKey          InChI                 1.03   YMDYCZLBRZYSTF-UHFFFAOYSA-N  
SUQ  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1"  
SUQ  SMILES            CACTVS                3.385  "Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1"  
SUQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1SC2=NN3C(=NNC3=O)C=C2)Cl"  
SUQ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1SC2=NN3C(=NNC3=O)C=C2)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          SUQ
_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-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SUQ
_pdbx_chem_comp_synonyms.name        "6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SUQ  "Create component"  2020-12-01  PDBE  
SUQ  "Initial release"   2021-12-08  RCSB  
##
