data_G0X
#

_chem_comp.id                                   G0X
_chem_comp.name                                 "3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H14 Cl4 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-15
_chem_comp.pdbx_modified_date                   2021-07-09
_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                       460.138
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0X
_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       7CJK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
G0X  C10  C1   C   0  1  Y  N  N   0.843  -1.653  85.538  -1.292  -1.927   0.090  C10  G0X   1  
G0X  C13  C2   C   0  1  Y  N  N   0.315  -3.300  83.506  -0.526   0.648  -0.418  C13  G0X   2  
G0X  C20  C3   C   0  1  Y  N  N  -4.329  -3.355  82.951   4.024  -0.004   0.491  C20  G0X   3  
G0X  C21  C4   C   0  1  Y  N  N  -4.930  -4.567  83.268   4.485   1.255   0.829  C21  G0X   4  
G0X  C22  C5   C   0  1  Y  N  N  -5.842  -5.147  82.389   5.813   1.581   0.629  C22  G0X   5  
G0X  C24  C6   C   0  1  Y  N  N  -5.565  -3.299  80.885   6.220  -0.612  -0.245  C24  G0X   6  
G0X  C1   C7   C   0  1  N  N  N   5.898  -5.569  83.264  -6.362   1.190   1.405  C1   G0X   7  
G0X  C2   C8   C   0  1  N  N  N   5.280  -6.775  83.938  -7.134   0.680   0.189  C2   G0X   8  
G0X  C3   C9   C   0  1  N  N  N   4.327  -6.329  85.036  -6.367  -0.489  -0.443  C3   G0X   9  
G0X  C4   C10  C   0  1  N  N  N   3.285  -5.388  84.442  -5.037   0.048  -0.930  C4   G0X  10  
G0X  C5   C11  C   0  1  N  N  N   3.653  -4.528  83.227  -4.313   0.974  -0.051  C5   G0X  11  
G0X  C6   C12  C   0  1  N  N  N   4.810  -4.729  82.610  -4.942   1.515   1.046  C6   G0X  12  
G0X  C8   C13  C   0  1  Y  N  N   1.613  -2.890  83.748  -1.861   0.288  -0.251  C8   G0X  13  
G0X  C9   C14  C   0  1  N  N  N   2.778  -3.331  82.867  -2.916   1.322  -0.343  C9   G0X  14  
G0X  C11  C15  C   0  1  Y  N  N  -0.466  -2.049  85.312   0.057  -1.649  -0.070  C11  G0X  15  
G0X  C12  C16  C   0  1  Y  N  N  -0.740  -2.890  84.265   0.456  -0.339  -0.329  C12  G0X  16  
G0X  C19  C17  C   0  1  N  N  N  -3.318  -2.684  83.899   2.576  -0.360   0.708  C19  G0X  17  
G0X  C23  C18  C   0  1  Y  N  N  -6.158  -4.504  81.198   6.681   0.648   0.092  C23  G0X  18  
G0X  C25  C19  C   0  1  Y  N  N  -4.654  -2.728  81.759   4.890  -0.936  -0.051  C25  G0X  19  
G0X  N7   N1   N   0  1  Y  N  N   1.864  -2.069  84.771  -2.196  -0.975  -0.005  N7   G0X  20  
G0X  N17  N2   N   0  1  N  N  N  -2.064  -3.420  83.907   1.803  -0.023  -0.495  N17  G0X  21  
G0X  O14  O1   O   0  1  N  N  N   5.215  -4.014  81.479  -4.260   2.367   1.825  O14  G0X  22  
G0X  O27  O2   O   0  1  N  N  N   3.029  -2.693  81.893  -2.626   2.460  -0.660  O27  G0X  23  
G0X  O28  O3   O   0  1  N  N  N   2.208  -5.352  84.928  -4.586  -0.276  -2.009  O28  G0X  24  
G0X  CL1  CL1  CL  0  0  N  N  N   0.048  -4.390  82.138  -0.092   2.297  -0.739  CL1  G0X  25  
G0X  CL2  CL2  CL  0  0  N  N  N   1.228  -0.549  86.876  -1.796  -3.557   0.413  CL2  G0X  26  
G0X  CL3  CL3  CL  0  0  N  N  N  -1.696  -1.401  86.435   1.235  -2.918   0.052  CL3  G0X  27  
G0X  CL4  CL4  CL  0  0  N  N  N  -7.321  -5.203  80.034   8.351   1.055  -0.152  CL4  G0X  28  
G0X  H1   H1   H   0  1  N  N  N  -4.690  -5.061  84.198   3.807   1.983   1.248  H1   G0X  29  
G0X  H2   H2   H   0  1  N  N  N  -6.302  -6.093  82.632   6.173   2.565   0.893  H2   G0X  30  
G0X  H3   H3   H   0  1  N  N  N  -5.811  -2.801  79.959   6.897  -1.341  -0.665  H3   G0X  31  
G0X  H4   H4   H   0  1  N  N  N   6.611  -5.905  82.496  -6.849   2.087   1.788  H4   G0X  32  
G0X  H5   H5   H   0  1  N  N  N   6.426  -4.962  84.014  -6.368   0.422   2.179  H5   G0X  33  
G0X  H6   H6   H   0  1  N  N  N   4.726  -7.364  83.193  -8.122   0.342   0.501  H6   G0X  34  
G0X  H7   H7   H   0  1  N  N  N   6.076  -7.394  84.377  -7.237   1.485  -0.540  H7   G0X  35  
G0X  H8   H8   H   0  1  N  N  N   3.826  -7.208  85.468  -6.202  -1.268   0.301  H8   G0X  36  
G0X  H9   H9   H   0  1  N  N  N   4.890  -5.805  85.822  -6.934  -0.893  -1.282  H9   G0X  37  
G0X  H12  H12  H   0  1  N  N  N  -3.132  -1.654  83.560   2.489  -1.428   0.908  H12  G0X  38  
G0X  H13  H13  H   0  1  N  N  N  -3.734  -2.665  84.917   2.187   0.202   1.558  H13  G0X  39  
G0X  H14  H14  H   0  1  N  N  N  -4.192  -1.784  81.508   4.530  -1.919  -0.314  H14  G0X  40  
G0X  H15  H15  H   0  1  N  N  N  -2.216  -4.185  84.533   1.919   0.949  -0.739  H15  G0X  41  
G0X  H16  H16  H   0  1  N  N  N   4.575  -3.340  81.284  -3.373   2.617   1.531  H16  G0X  42  
#   #
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
G0X  CL4  C23  SING  N  N   1  
G0X  C24  C23  DOUB  Y  N   2  
G0X  C24  C25  SING  Y  N   3  
G0X  C23  C22  SING  Y  N   4  
G0X  O14  C6   SING  N  N   5  
G0X  C25  C20  DOUB  Y  N   6  
G0X  O27  C9   DOUB  N  N   7  
G0X  CL1  C13  SING  N  N   8  
G0X  C22  C21  DOUB  Y  N   9  
G0X  C6   C5   DOUB  N  N  10  
G0X  C6   C1   SING  N  N  11  
G0X  C9   C5   SING  N  N  12  
G0X  C9   C8   SING  N  N  13  
G0X  C20  C21  SING  Y  N  14  
G0X  C20  C19  SING  N  N  15  
G0X  C5   C4   SING  N  N  16  
G0X  C1   C2   SING  N  N  17  
G0X  C13  C8   DOUB  Y  N  18  
G0X  C13  C12  SING  Y  N  19  
G0X  C8   N7   SING  Y  N  20  
G0X  C19  N17  SING  N  N  21  
G0X  N17  C12  SING  N  N  22  
G0X  C2   C3   SING  N  N  23  
G0X  C12  C11  DOUB  Y  N  24  
G0X  C4   O28  DOUB  N  N  25  
G0X  C4   C3   SING  N  N  26  
G0X  N7   C10  DOUB  Y  N  27  
G0X  C11  C10  SING  Y  N  28  
G0X  C11  CL3  SING  N  N  29  
G0X  C10  CL2  SING  N  N  30  
G0X  C21  H1   SING  N  N  31  
G0X  C22  H2   SING  N  N  32  
G0X  C24  H3   SING  N  N  33  
G0X  C1   H4   SING  N  N  34  
G0X  C1   H5   SING  N  N  35  
G0X  C2   H6   SING  N  N  36  
G0X  C2   H7   SING  N  N  37  
G0X  C3   H8   SING  N  N  38  
G0X  C3   H9   SING  N  N  39  
G0X  C19  H12  SING  N  N  40  
G0X  C19  H13  SING  N  N  41  
G0X  C25  H14  SING  N  N  42  
G0X  N17  H15  SING  N  N  43  
G0X  O14  H16  SING  N  N  44  
#   #
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
G0X  InChI             InChI                 1.03   "InChI=1S/C19H14Cl4N2O3/c20-10-6-4-9(5-7-10)8-24-16-14(21)17(25-19(23)15(16)22)18(28)13-11(26)2-1-3-12(13)27/h4-7,26H,1-3,8H2,(H,24,25)"  
G0X  InChIKey          InChI                 1.03   MQJYIBCWAJRDCH-UHFFFAOYSA-N  
G0X  SMILES_CANONICAL  CACTVS                3.385  "OC1=C(C(=O)CCC1)C(=O)c2nc(Cl)c(Cl)c(NCc3ccc(Cl)cc3)c2Cl"  
G0X  SMILES            CACTVS                3.385  "OC1=C(C(=O)CCC1)C(=O)c2nc(Cl)c(Cl)c(NCc3ccc(Cl)cc3)c2Cl"  
G0X  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CNc2c(c(nc(c2Cl)Cl)C(=O)C3=C(CCCC3=O)O)Cl)Cl"  
G0X  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CNc2c(c(nc(c2Cl)Cl)C(=O)C3=C(CCCC3=O)O)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          G0X
_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       "3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-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
G0X  "Create component"  2020-07-15  PDBJ  
G0X  "Initial release"   2021-07-14  RCSB  
##
