data_SKQ
#

_chem_comp.id                                   SKQ
_chem_comp.name                                 "5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H19 Cl N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        GFB-9289
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-24
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       310.779
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SKQ
_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       7B16
_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
SKQ  C13  C1   C   0  1  N  N  N  129.213  166.641  145.801   0.392   1.173  -0.869  C13   SKQ   1  
SKQ  C17  C2   C   0  1  N  N  N  132.072  167.000  142.908  -3.756  -1.255  -0.399  C17   SKQ   2  
SKQ  C20  C3   C   0  1  N  N  N  133.269  164.310  142.896  -5.507   1.066  -0.038  C20   SKQ   3  
SKQ  C21  C4   C   0  1  N  N  N  131.683  164.314  142.752  -4.010   1.139   0.269  C21   SKQ   4  
SKQ  C02  C5   C   0  1  N  N  N  128.510  166.239  143.033  -1.427  -0.064   0.890  C02   SKQ   5  
SKQ  C03  C6   C   0  1  N  N  N  127.333  166.288  144.170   0.002   0.058   1.349  C03   SKQ   6  
SKQ  C05  C7   C   0  1  N  N  N  126.729  166.395  146.718   2.072  -0.420   0.051  C05   SKQ   7  
SKQ  C06  C8   C   0  1  N  N  N  127.025  165.772  148.087   3.260   0.288   0.017  C06   SKQ   8  
SKQ  C08  C9   C   0  1  N  N  N  125.930  165.799  149.195   4.468  -0.414  -0.101  C08   SKQ   9  
SKQ  C11  C10  C   0  1  N  N  N  125.329  167.044  146.453   2.103  -1.828  -0.033  C11   SKQ  10  
SKQ  C14  C11  C   0  1  N  N  N  130.037  165.604  145.000  -0.927   0.634  -1.427  C14   SKQ  11  
SKQ  C16  C12  C   0  1  N  N  N  131.087  165.787  142.548  -3.255   0.169  -0.642  C16   SKQ  12  
SKQ  C18  C13  C   0  1  N  N  N  133.610  166.791  142.513  -5.253  -1.328  -0.706  C18   SKQ  13  
SKQ  C19  C14  C   0  1  N  N  N  133.856  165.363  141.862  -6.009  -0.359   0.205  C19   SKQ  14  
SKQ  N04  N1   N   0  1  N  N  N  127.743  166.425  145.600   0.864   0.247   0.173  N04   SKQ  15  
SKQ  N09  N2   N   0  1  N  N  N  124.545  166.437  148.928   4.450  -1.760  -0.179  N09   SKQ  16  
SKQ  N10  N3   N   0  1  N  N  N  124.246  167.062  147.559   3.239  -2.458  -0.143  N10   SKQ  17  
SKQ  N15  N4   N   0  1  N  N  N  129.916  165.883  143.502  -1.821   0.239  -0.347  N15   SKQ  18  
SKQ  O01  O1   O   0  1  N  N  N  128.268  166.488  141.844  -2.257  -0.457   1.682  O01   SKQ  19  
SKQ  O12  O2   O   0  1  N  N  N  126.179  165.285  150.294   5.529   0.189  -0.134  O12   SKQ  20  
SKQ  CL1  CL1  CL  0  0  N  N  N  128.651  164.972  148.522   3.255   2.021   0.119  CL07  SKQ  21  
SKQ  H1   H1   H   0  1  N  N  N  129.449  166.540  146.871   1.131   1.236  -1.668  H1    SKQ  22  
SKQ  H2   H2   H   0  1  N  N  N  129.478  167.653  145.461   0.232   2.161  -0.438  H2    SKQ  23  
SKQ  H3   H3   H   0  1  N  N  N  132.022  167.164  143.995  -3.218  -1.946  -1.048  H3    SKQ  24  
SKQ  H4   H4   H   0  1  N  N  N  131.708  167.897  142.385  -3.586  -1.528   0.643  H4    SKQ  25  
SKQ  H5   H5   H   0  1  N  N  N  133.662  163.307  142.672  -6.045   1.756   0.611  H5    SKQ  26  
SKQ  H6   H6   H   0  1  N  N  N  133.552  164.594  143.920  -5.678   1.338  -1.079  H6    SKQ  27  
SKQ  H7   H7   H   0  1  N  N  N  131.245  163.880  143.663  -3.653   2.154   0.096  H7    SKQ  28  
SKQ  H8   H8   H   0  1  N  N  N  131.407  163.699  141.883  -3.839   0.866   1.311  H8    SKQ  29  
SKQ  H9   H9   H   0  1  N  N  N  126.684  167.144  143.932   0.099   0.914   2.016  H9    SKQ  30  
SKQ  H10  H10  H   0  1  N  N  N  126.756  165.356  144.083   0.295  -0.851   1.874  H10   SKQ  31  
SKQ  H11  H11  H   0  1  N  N  N  125.117  167.483  145.489   1.179  -2.387  -0.007  H11   SKQ  32  
SKQ  H12  H12  H   0  1  N  N  N  129.658  164.594  145.214  -1.406   1.408  -2.026  H12   SKQ  33  
SKQ  H13  H13  H   0  1  N  N  N  131.094  165.670  145.298  -0.722  -0.232  -2.057  H13   SKQ  34  
SKQ  H14  H14  H   0  1  N  N  N  130.744  165.897  141.509  -3.425   0.442  -1.683  H14   SKQ  35  
SKQ  H15  H15  H   0  1  N  N  N  134.227  166.882  143.419  -5.424  -1.056  -1.748  H15   SKQ  36  
SKQ  H16  H16  H   0  1  N  N  N  133.902  167.568  141.791  -5.611  -2.343  -0.533  H16   SKQ  37  
SKQ  H17  H17  H   0  1  N  N  N  133.332  165.286  140.898  -5.838  -0.632   1.247  H17   SKQ  38  
SKQ  H18  H18  H   0  1  N  N  N  134.932  165.192  141.710  -7.076  -0.411  -0.014  H18   SKQ  39  
SKQ  H19  H19  H   0  1  N  N  N  123.848  166.442  149.645   5.284  -2.248  -0.262  H19   SKQ  40  
#   #
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
SKQ  O01  C02  DOUB  N  N   1  
SKQ  C19  C18  SING  N  N   2  
SKQ  C19  C20  SING  N  N   3  
SKQ  C18  C17  SING  N  N   4  
SKQ  C16  C21  SING  N  N   5  
SKQ  C16  C17  SING  N  N   6  
SKQ  C16  N15  SING  N  N   7  
SKQ  C21  C20  SING  N  N   8  
SKQ  C02  N15  SING  N  N   9  
SKQ  C02  C03  SING  N  N  10  
SKQ  N15  C14  SING  N  N  11  
SKQ  C03  N04  SING  N  N  12  
SKQ  C14  C13  SING  N  N  13  
SKQ  N04  C13  SING  N  N  14  
SKQ  N04  C05  SING  N  N  15  
SKQ  C11  C05  SING  N  N  16  
SKQ  C11  N10  DOUB  N  N  17  
SKQ  C05  C06  DOUB  N  N  18  
SKQ  N10  N09  SING  N  N  19  
SKQ  C06  CL1  SING  N  N  20  
SKQ  C06  C08  SING  N  N  21  
SKQ  N09  C08  SING  N  N  22  
SKQ  C08  O12  DOUB  N  N  23  
SKQ  C13  H1   SING  N  N  24  
SKQ  C13  H2   SING  N  N  25  
SKQ  C17  H3   SING  N  N  26  
SKQ  C17  H4   SING  N  N  27  
SKQ  C20  H5   SING  N  N  28  
SKQ  C20  H6   SING  N  N  29  
SKQ  C21  H7   SING  N  N  30  
SKQ  C21  H8   SING  N  N  31  
SKQ  C03  H9   SING  N  N  32  
SKQ  C03  H10  SING  N  N  33  
SKQ  C11  H11  SING  N  N  34  
SKQ  C14  H12  SING  N  N  35  
SKQ  C14  H13  SING  N  N  36  
SKQ  C16  H14  SING  N  N  37  
SKQ  C18  H15  SING  N  N  38  
SKQ  C18  H16  SING  N  N  39  
SKQ  C19  H17  SING  N  N  40  
SKQ  C19  H18  SING  N  N  41  
SKQ  N09  H19  SING  N  N  42  
#   #
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
SKQ  InChI             InChI                 1.03   "InChI=1S/C14H19ClN4O2/c15-13-11(8-16-17-14(13)21)18-6-7-19(12(20)9-18)10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,17,21)"  
SKQ  InChIKey          InChI                 1.03   XKGWJQQBZFNYMZ-UHFFFAOYSA-N  
SKQ  SMILES_CANONICAL  CACTVS                3.385  "ClC1=C(C=NNC1=O)N2CCN(C3CCCCC3)C(=O)C2"  
SKQ  SMILES            CACTVS                3.385  "ClC1=C(C=NNC1=O)N2CCN(C3CCCCC3)C(=O)C2"  
SKQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CCC(CC1)N2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl"  
SKQ  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CCC(CC1)N2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          SKQ
_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       "5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SKQ
_pdbx_chem_comp_synonyms.name        GFB-9289
_pdbx_chem_comp_synonyms.provenance  ?
_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
SKQ  "Create component"  2020-11-24  PDBE  
SKQ  "Initial release"   2020-12-09  RCSB  
##
