data_GUK
#

_chem_comp.id                                   GUK
_chem_comp.name                                 "6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H15 Cl N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-10
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       326.784
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GUK
_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       6HV0
_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
GUK  CAM  C1   C   0  1  N  N  N  -4.175  35.844  23.386   5.692   0.534  -1.347  CAM  GUK   1  
GUK  CAL  C2   C   0  1  N  N  N  -3.503  35.758  24.771   5.260   0.827   0.091  CAL  GUK   2  
GUK  CAN  C3   C   0  1  N  N  N  -2.021  36.127  24.538   6.220   1.842   0.715  CAN  GUK   3  
GUK  NAK  N1   N   0  1  N  N  N  -3.552  34.368  25.308   3.902   1.376   0.090  NAK  GUK   4  
GUK  CAD  C4   C   0  1  Y  N  N  -4.424  33.992  26.381   2.806   0.521   0.076  CAD  GUK   5  
GUK  CAC  C5   C   0  1  Y  N  N  -5.068  34.987  27.116   2.985  -0.848   0.069  CAC  GUK   6  
GUK  CAB  C6   C   0  1  Y  N  N  -5.937  34.632  28.187   1.873  -1.696   0.056  CAB  GUK   7  
GUK  CL   CL1  CL  0  0  N  N  N  -6.806  35.886  29.178   2.109  -3.415   0.047  CL   GUK   8  
GUK  NAA  N2   N   0  1  Y  N  N  -6.206  33.366  28.581   0.657  -1.212   0.050  NAA  GUK   9  
GUK  NAF  N3   N   0  1  Y  N  N  -5.583  32.369  27.872   0.432   0.168   0.057  NAF  GUK  10  
GUK  CAE  C7   C   0  1  Y  N  N  -4.683  32.603  26.768   1.489   1.039   0.075  CAE  GUK  11  
GUK  NAG  N4   N   0  1  Y  N  N  -4.293  31.336  26.360   1.015   2.278   0.086  NAG  GUK  12  
GUK  CAH  C8   C   0  1  Y  N  N  -4.930  30.343  27.182  -0.314   2.244   0.079  CAH  GUK  13  
GUK  CAI  C9   C   0  1  Y  N  N  -5.777  30.999  28.169  -0.711   0.924   0.053  CAI  GUK  14  
GUK  CAO  C10  C   0  1  Y  N  N  -6.607  30.360  29.217  -2.101   0.421   0.039  CAO  GUK  15  
GUK  CAT  C11  C   0  1  Y  N  N  -6.919  30.954  30.419  -3.144   1.318  -0.068  CAT  GUK  16  
GUK  CAS  C12  C   0  1  Y  N  N  -7.716  30.314  31.418  -4.469   0.837  -0.082  CAS  GUK  17  
GUK  CAW  C13  C   0  1  Y  N  N  -8.194  30.668  32.728  -5.717   1.428  -0.173  CAW  GUK  18  
GUK  NAV  N5   N   0  1  Y  N  N  -8.918  29.702  33.256  -6.637   0.454  -0.134  NAV  GUK  19  
GUK  NAU  N6   N   0  1  Y  N  N  -8.972  28.650  32.367  -6.009  -0.791  -0.017  NAU  GUK  20  
GUK  CAR  C14  C   0  1  Y  N  N  -8.231  29.012  31.211  -4.701  -0.612   0.018  CAR  GUK  21  
GUK  CAQ  C15  C   0  1  Y  N  N  -7.931  28.371  29.982  -3.588  -1.476   0.125  CAQ  GUK  22  
GUK  CAP  C16  C   0  1  Y  N  N  -7.145  29.012  29.009  -2.335  -0.965   0.129  CAP  GUK  23  
GUK  H1   H1   H   0  1  N  N  N  -5.241  35.591  23.479   6.703   0.125  -1.347  H1   GUK  24  
GUK  H2   H2   H   0  1  N  N  N  -4.074  36.866  22.992   5.008  -0.189  -1.792  H2   GUK  25  
GUK  H3   H3   H   0  1  N  N  N  -3.689  35.136  22.698   5.674   1.457  -1.927  H3   GUK  26  
GUK  H4   H4   H   0  1  N  N  N  -3.969  36.469  25.468   5.279  -0.095   0.671  H4   GUK  27  
GUK  H5   H5   H   0  1  N  N  N  -1.478  36.085  25.494   6.202   2.764   0.135  H5   GUK  28  
GUK  H6   H6   H   0  1  N  N  N  -1.573  35.414  23.830   5.912   2.050   1.740  H6   GUK  29  
GUK  H7   H7   H   0  1  N  N  N  -1.957  37.144  24.124   7.231   1.433   0.716  H7   GUK  30  
GUK  H8   H8   H   0  1  N  N  N  -3.791  33.779  24.536   3.767   2.337   0.099  H8   GUK  31  
GUK  H9   H9   H   0  1  N  N  N  -4.908  36.027  26.873   3.981  -1.263   0.073  H9   GUK  32  
GUK  H10  H10  H   0  1  N  N  N  -4.800  29.275  27.083  -0.969   3.102   0.085  H10  GUK  33  
GUK  H11  H11  H   0  1  N  N  N  -6.545  31.948  30.616  -2.947   2.378  -0.141  H11  GUK  34  
GUK  H12  H12  H   0  1  N  N  N  -7.985  31.608  33.217  -5.914   2.487  -0.260  H12  GUK  35  
GUK  H13  H13  H   0  1  N  N  N  -9.356  29.728  34.154  -7.596   0.592  -0.180  H13  GUK  36  
GUK  H14  H14  H   0  1  N  N  N  -8.311  27.378  29.791  -3.737  -2.543   0.199  H14  GUK  37  
GUK  H15  H15  H   0  1  N  N  N  -6.932  28.498  28.083  -1.493  -1.638   0.207  H15  GUK  38  
#   #
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
GUK  CAM  CAL  SING  N  N   1  
GUK  CAN  CAL  SING  N  N   2  
GUK  CAL  NAK  SING  N  N   3  
GUK  NAK  CAD  SING  N  N   4  
GUK  NAG  CAE  DOUB  Y  N   5  
GUK  NAG  CAH  SING  Y  N   6  
GUK  CAD  CAE  SING  Y  N   7  
GUK  CAD  CAC  DOUB  Y  N   8  
GUK  CAE  NAF  SING  Y  N   9  
GUK  CAC  CAB  SING  Y  N  10  
GUK  CAH  CAI  DOUB  Y  N  11  
GUK  NAF  CAI  SING  Y  N  12  
GUK  NAF  NAA  SING  Y  N  13  
GUK  CAI  CAO  SING  N  N  14  
GUK  CAB  NAA  DOUB  Y  N  15  
GUK  CAB  CL   SING  N  N  16  
GUK  CAP  CAO  SING  Y  N  17  
GUK  CAP  CAQ  DOUB  Y  N  18  
GUK  CAO  CAT  DOUB  Y  N  19  
GUK  CAQ  CAR  SING  Y  N  20  
GUK  CAT  CAS  SING  Y  N  21  
GUK  CAR  CAS  SING  Y  N  22  
GUK  CAR  NAU  DOUB  Y  N  23  
GUK  CAS  CAW  DOUB  Y  N  24  
GUK  NAU  NAV  SING  Y  N  25  
GUK  CAW  NAV  SING  Y  N  26  
GUK  CAM  H1   SING  N  N  27  
GUK  CAM  H2   SING  N  N  28  
GUK  CAM  H3   SING  N  N  29  
GUK  CAL  H4   SING  N  N  30  
GUK  CAN  H5   SING  N  N  31  
GUK  CAN  H6   SING  N  N  32  
GUK  CAN  H7   SING  N  N  33  
GUK  NAK  H8   SING  N  N  34  
GUK  CAC  H9   SING  N  N  35  
GUK  CAH  H10  SING  N  N  36  
GUK  CAT  H11  SING  N  N  37  
GUK  CAW  H12  SING  N  N  38  
GUK  NAV  H13  SING  N  N  39  
GUK  CAQ  H14  SING  N  N  40  
GUK  CAP  H15  SING  N  N  41  
#   #
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
GUK  InChI             InChI                 1.03   "InChI=1S/C16H15ClN6/c1-9(2)20-13-6-15(17)22-23-14(8-18-16(13)23)10-3-4-12-11(5-10)7-19-21-12/h3-9,20H,1-2H3,(H,19,21)"  
GUK  InChIKey          InChI                 1.03   TZFOHQPMYQZELA-UHFFFAOYSA-N  
GUK  SMILES_CANONICAL  CACTVS                3.385  "CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3"  
GUK  SMILES            CACTVS                3.385  "CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3"  
GUK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)Nc1cc(nn2c1ncc2c3ccc4c(c3)c[nH]n4)Cl"  
GUK  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)Nc1cc(nn2c1ncc2c3ccc4c(c3)c[nH]n4)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          GUK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GUK  "Create component"  2018-10-10  RCSB  
GUK  "Initial release"   2019-02-27  RCSB  
##
