data_KXT
#

_chem_comp.id                                   KXT
_chem_comp.name                                 "2,6-diphenylimidazo[1,2-a]pyridine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H14 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-03
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       270.328
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KXT
_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       6S6W
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
KXT  C02   C1   C  0  1  Y  N  N  20.506  12.316  10.567   2.243  -0.133   0.011  C02   KXT   1  
KXT  C03   C2   C  0  1  Y  N  N  21.773  11.915  10.984   1.243   0.785  -0.102  C03   KXT   2  
KXT  C05   C3   C  0  1  Y  N  N  22.694   9.653  11.498  -1.239   0.511  -0.061  C05   KXT   3  
KXT  C06   C4   C  0  1  Y  N  N  22.415   8.287  11.561  -2.251  -0.391   0.055  C06   KXT   4  
KXT  C07   C5   C  0  1  Y  N  N  21.135   7.840  11.230  -1.960  -1.765   0.228  C07   KXT   5  
KXT  C08   C6   C  0  1  Y  N  N  20.189   8.782  10.850  -0.666  -2.174   0.277  C08   KXT   6  
KXT  C09   C7   C  0  1  Y  N  N  20.539  10.154  10.807   0.370  -1.223   0.162  C09   KXT   7  
KXT  C10   C8   C  0  1  Y  N  N  20.082  13.609  10.303   3.698   0.159  -0.030  C10   KXT   8  
KXT  C11   C9   C  0  1  Y  N  N  19.390  14.322  11.267   4.622  -0.876   0.098  C11   KXT   9  
KXT  C12   C10  C  0  1  Y  N  N  18.966  15.613  11.004   5.974  -0.599   0.060  C12   KXT  10  
KXT  C13   C11  C  0  1  Y  N  N  19.235  16.191   9.774   6.411   0.702  -0.105  C13   KXT  11  
KXT  C14   C12  C  0  1  Y  N  N  19.926  15.478   8.808   5.498   1.734  -0.233  C14   KXT  12  
KXT  C15   C13  C  0  1  Y  N  N  20.350  14.186   9.072   4.144   1.468  -0.202  C15   KXT  13  
KXT  C16   C14  C  0  1  Y  N  N  23.371   7.360  11.943  -3.662   0.066  -0.000  C16   KXT  14  
KXT  C17   C15  C  0  1  Y  N  N  23.606   7.125  13.288  -4.487  -0.336  -1.049  C17   KXT  15  
KXT  C18   C16  C  0  1  Y  N  N  24.559   6.197  13.673  -5.798   0.091  -1.095  C18   KXT  16  
KXT  C19   C17  C  0  1  Y  N  N  25.277   5.502  12.713  -6.294   0.918  -0.102  C19   KXT  17  
KXT  C20   C18  C  0  1  Y  N  N  25.041   5.736  11.369  -5.479   1.320   0.941  C20   KXT  18  
KXT  C21   C19  C  0  1  Y  N  N  24.087   6.664  10.982  -4.168   0.894   1.000  C21   KXT  19  
KXT  N01   N1   N  0  1  Y  N  N  19.767  11.223  10.465   1.689  -1.344   0.171  N01   KXT  20  
KXT  N04   N2   N  0  1  Y  N  N  21.736  10.553  11.119   0.061   0.102  -0.013  N04   KXT  21  
KXT  H031  H1   H  0  0  N  N  N  22.623  12.556  11.166   1.360   1.850  -0.237  H031  KXT  22  
KXT  H051  H2   H  0  0  N  N  N  23.683  10.005  11.753  -1.467   1.558  -0.193  H051  KXT  23  
KXT  H071  H3   H  0  0  N  N  N  20.887   6.790  11.268  -2.761  -2.483   0.321  H071  KXT  24  
KXT  H081  H4   H  0  0  N  N  N  19.189   8.470  10.588  -0.432  -3.220   0.409  H081  KXT  25  
KXT  H111  H5   H  0  0  N  N  N  19.181  13.870  12.225   4.282  -1.893   0.228  H111  KXT  26  
KXT  H121  H6   H  0  0  N  N  N  18.426  16.169  11.756   6.691  -1.401   0.160  H121  KXT  27  
KXT  H131  H7   H  0  0  N  N  N  18.906  17.199   9.568   7.470   0.915  -0.134  H131  KXT  28  
KXT  H141  H8   H  0  0  N  N  N  20.134  15.929   7.849   5.845   2.748  -0.365  H141  KXT  29  
KXT  H151  H9   H  0  0  N  N  N  20.889  13.629   8.320   3.432   2.273  -0.301  H151  KXT  30  
KXT  H171  H10  H  0  0  N  N  N  23.046   7.666  14.036  -4.101  -0.981  -1.824  H171  KXT  31  
KXT  H181  H11  H  0  0  N  N  N  24.743   6.015  14.722  -6.439  -0.219  -1.907  H181  KXT  32  
KXT  H191  H12  H  0  0  N  N  N  26.020   4.778  13.013  -7.321   1.251  -0.142  H191  KXT  33  
KXT  H201  H13  H  0  0  N  N  N  25.601   5.195  10.621  -5.872   1.966   1.713  H201  KXT  34  
KXT  H211  H14  H  0  0  N  N  N  23.902   6.844   9.933  -3.533   1.208   1.815  H211  KXT  35  
#   #
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
KXT  C14  C15   DOUB  Y  N   1  
KXT  C14  C13   SING  Y  N   2  
KXT  C15  C10   SING  Y  N   3  
KXT  C13  C12   DOUB  Y  N   4  
KXT  C10  C02   SING  N  N   5  
KXT  C10  C11   DOUB  Y  N   6  
KXT  N01  C02   SING  Y  N   7  
KXT  N01  C09   DOUB  Y  N   8  
KXT  C02  C03   DOUB  Y  N   9  
KXT  C09  C08   SING  Y  N  10  
KXT  C09  N04   SING  Y  N  11  
KXT  C08  C07   DOUB  Y  N  12  
KXT  C21  C20   DOUB  Y  N  13  
KXT  C21  C16   SING  Y  N  14  
KXT  C03  N04   SING  Y  N  15  
KXT  C12  C11   SING  Y  N  16  
KXT  N04  C05   SING  Y  N  17  
KXT  C07  C06   SING  Y  N  18  
KXT  C20  C19   SING  Y  N  19  
KXT  C05  C06   DOUB  Y  N  20  
KXT  C06  C16   SING  N  N  21  
KXT  C16  C17   DOUB  Y  N  22  
KXT  C19  C18   DOUB  Y  N  23  
KXT  C17  C18   SING  Y  N  24  
KXT  C03  H031  SING  N  N  25  
KXT  C05  H051  SING  N  N  26  
KXT  C07  H071  SING  N  N  27  
KXT  C08  H081  SING  N  N  28  
KXT  C11  H111  SING  N  N  29  
KXT  C12  H121  SING  N  N  30  
KXT  C13  H131  SING  N  N  31  
KXT  C14  H141  SING  N  N  32  
KXT  C15  H151  SING  N  N  33  
KXT  C17  H171  SING  N  N  34  
KXT  C18  H181  SING  N  N  35  
KXT  C19  H191  SING  N  N  36  
KXT  C20  H201  SING  N  N  37  
KXT  C21  H211  SING  N  N  38  
#   #
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
KXT  InChI             InChI                 1.03   "InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H"  
KXT  InChIKey          InChI                 1.03   LETMYYZWCFHZLY-UHFFFAOYSA-N  
KXT  SMILES_CANONICAL  CACTVS                3.385  "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4"  
KXT  SMILES            CACTVS                3.385  "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4"  
KXT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4"  
KXT  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4"  
#
_pdbx_chem_comp_identifier.comp_id          KXT
_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       "2,6-diphenylimidazo[1,2-a]pyridine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KXT  "Create component"  2019-07-03  EBI   
KXT  "Initial release"   2020-04-22  RCSB  
##
