data_HKG
#

_chem_comp.id                                   HKG
_chem_comp.name                                 
;1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1
-yl}ethan-1-one
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H25 N7 O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        AR453588
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-09
_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                       519.642
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HKG
_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       6E0I
_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
HKG  C18  C1   C  0  1  Y  N  N   8.193  -0.150  -22.711   3.286  -0.343   0.013  C18  HKG   1  
HKG  N5   N1   N  0  1  Y  N  N   8.523   3.388  -19.377  -1.329  -0.815  -0.816  N5   HKG   2  
HKG  C13  C2   C  0  1  Y  N  N   6.511  -0.058  -13.074  -1.720   5.670  -0.819  C13  HKG   3  
HKG  C12  C3   C  0  1  Y  N  N   7.754  -0.002  -13.723  -1.643   4.522  -1.585  C12  HKG   4  
HKG  C16  C4   C  0  1  Y  N  N   7.827   0.918  -20.879   1.094   0.112   0.072  C16  HKG   5  
HKG  C15  C5   C  0  1  Y  N  N   5.414   0.818  -14.953  -2.261   4.464   1.067  C15  HKG   6  
HKG  C11  C6   C  0  1  Y  N  N   7.807   0.482  -15.040  -1.887   3.294  -0.989  C11  HKG   7  
HKG  C10  C7   C  0  1  Y  N  N   6.622   0.908  -15.665  -2.202   3.268   0.366  C10  HKG   8  
HKG  C22  C8   C  0  1  N  N  N   8.432  -1.055  -25.113   5.301  -1.234   1.151  C22  HKG   9  
HKG  C6   C9   C  0  1  Y  N  N   8.860   4.473  -18.635  -2.461  -1.316  -1.275  C6   HKG  10  
HKG  C1   C10  C  0  1  Y  N  N   8.466   4.582  -17.299  -3.674  -0.702  -1.001  C1   HKG  11  
HKG  C4   C11  C  0  1  Y  N  N   7.795   2.384  -18.812  -1.302   0.284  -0.081  C4   HKG  12  
HKG  C21  C12  C  0  1  N  N  N   8.199  -1.383  -23.611   4.723  -0.056   0.363  C21  HKG  13  
HKG  C2   C13  C  0  1  Y  N  N   7.708   3.558  -16.708  -3.690   0.460  -0.229  C2   HKG  14  
HKG  C3   C14  C  0  1  Y  N  N   7.369   2.430  -17.474  -2.483   0.958   0.237  C3   HKG  15  
HKG  N7   N2   N  0  1  N  N  N   7.455   1.258  -19.599  -0.080   0.775   0.382  N7   HKG  16  
HKG  S8   S1   S  0  1  N  N  N   8.933   6.022  -16.398  -5.177  -1.381  -1.620  S8   HKG  17  
HKG  O9   O1   O  0  1  N  N  N   6.616   1.384  -16.963  -2.449   2.088   0.993  O9   HKG  18  
HKG  N14  N3   N  0  1  Y  N  N   5.355   0.346  -13.675  -2.016   5.610   0.464  N14  HKG  19  
HKG  N17  N4   N  0  1  Y  N  N   7.719  -0.244  -21.484   2.318   0.442   0.427  N17  HKG  20  
HKG  N19  N5   N  0  1  Y  N  N   8.678   0.980  -23.176   2.965  -1.372  -0.715  N19  HKG  21  
HKG  S20  S2   S  0  1  Y  N  N   8.532   2.113  -21.911   1.274  -1.317  -0.873  S20  HKG  22  
HKG  C23  C15  C  0  1  N  N  N   8.697  -2.302  -26.001   6.751  -0.924   1.535  C23  HKG  23  
HKG  N24  N6   N  0  1  N  N  N   9.745  -3.123  -25.349   7.501  -0.586   0.318  N24  HKG  24  
HKG  C25  C16  C  0  1  N  N  N   9.361  -3.652  -24.020   6.984   0.472  -0.560  C25  HKG  25  
HKG  C26  C17  C  0  1  N  N  N   9.195  -2.442  -23.066   5.531   0.147  -0.921  C26  HKG  26  
HKG  C27  C18  C  0  1  Y  N  N  10.054   5.479  -15.126  -5.749  -2.369  -0.278  C27  HKG  27  
HKG  N28  N7   N  0  1  Y  N  N  10.590   4.225  -15.217  -4.995  -2.508   0.802  N28  HKG  28  
HKG  C29  C19  C  0  1  Y  N  N  11.447   3.793  -14.246  -5.386  -3.239   1.829  C29  HKG  29  
HKG  C30  C20  C  0  1  Y  N  N  11.799   4.600  -13.154  -6.603  -3.890   1.812  C30  HKG  30  
HKG  C31  C21  C  0  1  Y  N  N  11.249   5.889  -13.065  -7.424  -3.770   0.698  C31  HKG  31  
HKG  C32  C22  C  0  1  Y  N  N  10.364   6.339  -14.059  -6.990  -2.992  -0.361  C32  HKG  32  
HKG  C33  C23  C  0  1  N  N  N  10.958  -3.379  -25.931   8.643  -1.234   0.013  C33  HKG  33  
HKG  C34  C24  C  0  1  N  N  N  12.004  -4.238  -25.214   9.100  -2.394   0.859  C34  HKG  34  
HKG  O35  O2   O  0  1  N  N  N  11.276  -2.942  -27.039   9.302  -0.884  -0.943  O35  HKG  35  
HKG  C36  C25  C  0  1  N  N  N   4.088   1.250  -15.563  -2.595   4.450   2.537  C36  HKG  36  
HKG  H1   H1   H  0  1  N  N  N   6.468  -0.434  -12.063  -1.531   6.629  -1.278  H1   HKG  37  
HKG  H2   H2   H  0  1  N  N  N   8.653  -0.325  -13.219  -1.395   4.580  -2.634  H2   HKG  38  
HKG  H3   H3   H  0  1  N  N  N   8.748   0.527  -15.567  -1.834   2.381  -1.563  H3   HKG  39  
HKG  H4   H4   H  0  1  N  N  N   9.301  -0.385  -25.190   4.711  -1.392   2.054  H4   HKG  40  
HKG  H5   H5   H  0  1  N  N  N   7.538  -0.541  -25.497   5.272  -2.132   0.535  H5   HKG  41  
HKG  H6   H6   H  0  1  N  N  N   9.442   5.264  -19.084  -2.442  -2.215  -1.873  H6   HKG  42  
HKG  H7   H7   H  0  1  N  N  N   7.197  -1.832  -23.542   4.775   0.848   0.971  H7   HKG  43  
HKG  H8   H8   H  0  1  N  N  N   7.390   3.637  -15.679  -4.620   0.959  -0.000  H8   HKG  44  
HKG  H9   H9   H  0  1  N  N  N   6.845   0.603  -19.152  -0.055   1.581   0.922  H9   HKG  45  
HKG  H10  H10  H  0  1  N  N  N   9.040  -1.984  -26.997   6.774  -0.080   2.225  H10  HKG  46  
HKG  H11  H11  H  0  1  N  N  N   7.773  -2.890  -26.102   7.198  -1.798   2.009  H11  HKG  47  
HKG  H12  H12  H  0  1  N  N  N   8.412  -4.204  -24.095   7.025   1.430  -0.041  H12  HKG  48  
HKG  H13  H13  H  0  1  N  N  N  10.146  -4.323  -23.642   7.584   0.520  -1.468  H13  HKG  49  
HKG  H14  H14  H  0  1  N  N  N   8.826  -2.806  -22.096   5.500  -0.765  -1.518  H14  HKG  50  
HKG  H15  H15  H  0  1  N  N  N  10.176  -1.965  -22.929   5.104   0.971  -1.492  H15  HKG  51  
HKG  H16  H16  H  0  1  N  N  N  11.866   2.801  -14.321  -4.745  -3.330   2.693  H16  HKG  52  
HKG  H17  H17  H  0  1  N  N  N  12.479   4.237  -12.397  -6.914  -4.487   2.657  H17  HKG  53  
HKG  H18  H18  H  0  1  N  N  N  11.505   6.532  -12.236  -8.381  -4.269   0.660  H18  HKG  54  
HKG  H19  H19  H  0  1  N  N  N   9.930   7.327  -14.004  -7.605  -2.874  -1.241  H19  HKG  55  
HKG  H20  H20  H  0  1  N  N  N  12.903  -4.321  -25.842   8.688  -3.321   0.459  H20  HKG  56  
HKG  H21  H21  H  0  1  N  N  N  12.269  -3.769  -24.255  10.189  -2.446   0.847  H21  HKG  57  
HKG  H22  H22  H  0  1  N  N  N  11.591  -5.241  -25.030   8.755  -2.255   1.883  H22  HKG  58  
HKG  H23  H23  H  0  1  N  N  N   3.281   1.098  -14.832  -3.673   4.541   2.665  H23  HKG  59  
HKG  H24  H24  H  0  1  N  N  N   4.140   2.314  -15.836  -2.254   3.514   2.978  H24  HKG  60  
HKG  H25  H25  H  0  1  N  N  N   3.886   0.650  -16.462  -2.098   5.286   3.030  H25  HKG  61  
#   #
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
HKG  O35  C33  DOUB  N  N   1  
HKG  C23  N24  SING  N  N   2  
HKG  C23  C22  SING  N  N   3  
HKG  C33  N24  SING  N  N   4  
HKG  C33  C34  SING  N  N   5  
HKG  N24  C25  SING  N  N   6  
HKG  C22  C21  SING  N  N   7  
HKG  C25  C26  SING  N  N   8  
HKG  C21  C26  SING  N  N   9  
HKG  C21  C18  SING  N  N  10  
HKG  N19  C18  DOUB  Y  N  11  
HKG  N19  S20  SING  Y  N  12  
HKG  C18  N17  SING  Y  N  13  
HKG  S20  C16  SING  Y  N  14  
HKG  N17  C16  DOUB  Y  N  15  
HKG  C16  N7   SING  N  N  16  
HKG  N7   C4   SING  N  N  17  
HKG  N5   C4   DOUB  Y  N  18  
HKG  N5   C6   SING  Y  N  19  
HKG  C4   C3   SING  Y  N  20  
HKG  C6   C1   DOUB  Y  N  21  
HKG  C3   O9   SING  N  N  22  
HKG  C3   C2   DOUB  Y  N  23  
HKG  C1   C2   SING  Y  N  24  
HKG  C1   S8   SING  N  N  25  
HKG  O9   C10  SING  N  N  26  
HKG  S8   C27  SING  N  N  27  
HKG  C10  C11  DOUB  Y  N  28  
HKG  C10  C15  SING  Y  N  29  
HKG  C36  C15  SING  N  N  30  
HKG  N28  C27  DOUB  Y  N  31  
HKG  N28  C29  SING  Y  N  32  
HKG  C27  C32  SING  Y  N  33  
HKG  C11  C12  SING  Y  N  34  
HKG  C15  N14  DOUB  Y  N  35  
HKG  C29  C30  DOUB  Y  N  36  
HKG  C32  C31  DOUB  Y  N  37  
HKG  C12  C13  DOUB  Y  N  38  
HKG  N14  C13  SING  Y  N  39  
HKG  C30  C31  SING  Y  N  40  
HKG  C13  H1   SING  N  N  41  
HKG  C12  H2   SING  N  N  42  
HKG  C11  H3   SING  N  N  43  
HKG  C22  H4   SING  N  N  44  
HKG  C22  H5   SING  N  N  45  
HKG  C6   H6   SING  N  N  46  
HKG  C21  H7   SING  N  N  47  
HKG  C2   H8   SING  N  N  48  
HKG  N7   H9   SING  N  N  49  
HKG  C23  H10  SING  N  N  50  
HKG  C23  H11  SING  N  N  51  
HKG  C25  H12  SING  N  N  52  
HKG  C25  H13  SING  N  N  53  
HKG  C26  H14  SING  N  N  54  
HKG  C26  H15  SING  N  N  55  
HKG  C29  H16  SING  N  N  56  
HKG  C30  H17  SING  N  N  57  
HKG  C31  H18  SING  N  N  58  
HKG  C32  H19  SING  N  N  59  
HKG  C34  H20  SING  N  N  60  
HKG  C34  H21  SING  N  N  61  
HKG  C34  H22  SING  N  N  62  
HKG  C36  H23  SING  N  N  63  
HKG  C36  H24  SING  N  N  64  
HKG  C36  H25  SING  N  N  65  
#   #
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
HKG  SMILES            ACDLabs               12.01  "c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O"  
HKG  InChI             InChI                 1.03   "InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)"  
HKG  InChIKey          InChI                 1.03   WITGITFYEMHCEZ-UHFFFAOYSA-N  
HKG  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2"  
HKG  SMILES            CACTVS                3.385  "CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2"  
HKG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5"  
HKG  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5"  
#   #
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
HKG  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1-yl}ethan-1-one"  
HKG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1-[4-[5-[[3-(2-methylpyridin-3-yl)oxy-5-pyridin-2-ylsulfanyl-pyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HKG  "Create component"  2018-07-09  RCSB  
HKG  "Initial release"   2019-07-10  RCSB  
HKG  "Modify synonyms"   2020-01-15  RCSB  
HKG  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HKG
_pdbx_chem_comp_synonyms.name        AR453588
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
