data_TK2
#

_chem_comp.id                                   TK2
_chem_comp.name                                 "2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H30 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-23
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       462.585
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TK2
_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       7BEA
_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
TK2  C11  C1   C  0  1  Y  N  N   -2.119   -9.798  23.675   2.948  -3.331   0.210  C11  TK2   1  
TK2  C12  C2   C  0  1  N  N  N   -0.908   -9.422  17.282   2.461   1.716   0.060  C12  TK2   2  
TK2  C13  C3   C  0  1  N  N  N   -1.859   -9.651  16.127   1.917   3.143   0.151  C13  TK2   3  
TK2  C14  C4   C  0  1  Y  N  N   -1.181  -10.372  14.984   0.418   3.100   0.301  C14  TK2   4  
TK2  C15  C5   C  0  1  Y  N  N   -1.880  -11.287  14.209  -0.149   3.050   1.561  C15  TK2   5  
TK2  C17  C6   C  0  1  Y  N  N    0.094  -11.780  12.937  -2.332   3.022   0.577  C17  TK2   6  
TK2  C19  C7   C  0  1  Y  N  N    0.167  -10.163  14.706  -0.390   3.116  -0.820  C19  TK2   7  
TK2  C20  C8   C  0  1  Y  N  N   -6.703   -8.548  24.508  -1.892  -3.289   0.073  C20  TK2   8  
TK2  C21  C9   C  0  1  Y  N  N   -7.845   -8.388  25.272  -3.196  -3.749   0.067  C21  TK2   9  
TK2  C23  C10  C  0  1  Y  N  N   -9.076   -9.770  23.733  -3.988  -1.491  -0.115  C23  TK2  10  
TK2  C24  C11  C  0  1  Y  N  N  -10.361  -10.445  23.395  -5.112  -0.527  -0.217  C24  TK2  11  
TK2  C25  C12  C  0  1  Y  N  N  -10.414  -11.825  23.201  -5.167   0.373  -1.279  C25  TK2  12  
TK2  C27  C13  C  0  1  Y  N  N  -12.757  -11.706  22.710  -7.208   1.271  -0.408  C27  TK2  13  
TK2  C28  C14  C  0  1  Y  N  N  -12.723  -10.341  22.901  -7.162   0.376   0.646  C28  TK2  14  
TK2  C29  C15  C  0  1  Y  N  N  -11.536   -9.712  23.238  -6.119  -0.522   0.746  C29  TK2  15  
TK2  N1   N1   N  0  1  N  N  N    1.684  -11.615  18.399   7.328   1.390  -1.369  N1   TK2  16  
TK2  C8   C16  C  0  1  N  N  N    1.570  -10.294  19.042   6.930   1.151   0.025  C8   TK2  17  
TK2  C7   C17  C  0  1  Y  N  N    0.404  -10.114  19.979   5.793   0.163   0.060  C7   TK2  18  
TK2  C6   C18  C  0  1  Y  N  N   -0.897   -9.690  19.750   4.472   0.472   0.003  C6   TK2  19  
TK2  N3   N2   N  0  1  N  N  N   -1.571   -9.365  18.578   3.922   1.757  -0.087  N3   TK2  20  
TK2  C18  C19  C  0  1  Y  N  N    0.800  -10.868  13.694  -1.765   3.078  -0.682  C18  TK2  21  
TK2  C16  C20  C  0  1  Y  N  N   -1.246  -11.986  13.192  -1.524   3.010   1.699  C16  TK2  22  
TK2  N2   N3   N  0  1  Y  N  N    0.618  -10.371  21.307   5.915  -1.166   0.140  N2   TK2  23  
TK2  C9   C21  C  0  1  Y  N  N   -0.532  -10.096  21.915   4.709  -1.715   0.147  C9   TK2  24  
TK2  N    N4   N  0  1  Y  N  N   -1.499   -9.664  21.007   3.780  -0.706   0.061  N    TK2  25  
TK2  C5   C22  C  0  1  Y  N  N   -2.773   -9.290  21.408   2.440  -0.996   0.043  C5   TK2  26  
TK2  C10  C23  C  0  1  Y  N  N   -0.880  -10.162  23.289   4.278  -3.056   0.223  C10  TK2  27  
TK2  C4   C24  C  0  1  Y  N  N   -3.078   -9.352  22.713   2.015  -2.278   0.116  C4   TK2  28  
TK2  O    O1   O  0  1  N  N  N   -4.318   -8.974  23.205   0.683  -2.552   0.097  O    TK2  29  
TK2  C3   C25  C  0  1  N  N  N   -5.486   -9.477  22.508  -0.207  -1.439  -0.001  C3   TK2  30  
TK2  C2   C26  C  0  1  Y  N  N   -6.730   -9.310  23.341  -1.631  -1.933  -0.008  C2   TK2  31  
TK2  C22  C27  C  0  1  Y  N  N   -9.028   -8.994  24.891  -4.245  -2.857  -0.027  C22  TK2  32  
TK2  C1   C28  C  0  1  Y  N  N   -7.924   -9.922  22.932  -2.672  -1.031  -0.097  C1   TK2  33  
TK2  C    C29  C  0  1  N  N  N   -7.974  -10.698  21.640  -2.387   0.445  -0.186  C    TK2  34  
TK2  C26  C30  C  0  1  Y  N  N  -11.603  -12.446  22.856  -6.214   1.267  -1.370  C26  TK2  35  
TK2  H1   H1   H  0  1  N  N  N   -2.390   -9.844  24.720   2.606  -4.354   0.268  H1   TK2  36  
TK2  H2   H2   H  0  1  N  N  N   -0.178  -10.245  17.300   2.202   1.169   0.967  H2   TK2  37  
TK2  H3   H3   H  0  1  N  N  N   -0.383   -8.469  17.117   2.023   1.214  -0.804  H3   TK2  38  
TK2  H4   H4   H  0  1  N  N  N   -2.226   -8.678  15.768   2.354   3.644   1.014  H4   TK2  39  
TK2  H5   H5   H  0  1  N  N  N   -2.708  -10.256  16.478   2.175   3.689  -0.756  H5   TK2  40  
TK2  H6   H6   H  0  1  N  N  N   -2.929  -11.457  14.400   0.482   3.042   2.438  H6   TK2  41  
TK2  H7   H7   H  0  1  N  N  N    0.588  -12.330  12.149  -3.406   2.991   0.685  H7   TK2  42  
TK2  H8   H8   H  0  1  N  N  N    0.726   -9.443  15.285   0.053   3.160  -1.804  H8   TK2  43  
TK2  H9   H9   H  0  1  N  N  N   -5.782   -8.078  24.819  -1.074  -3.990   0.147  H9   TK2  44  
TK2  H10  H10  H  0  1  N  N  N   -7.812   -7.788  26.169  -3.394  -4.809   0.135  H10  TK2  45  
TK2  H11  H11  H  0  1  N  N  N   -9.518  -12.416  23.321  -4.391   0.372  -2.030  H11  TK2  46  
TK2  H12  H12  H  0  1  N  N  N  -13.684  -12.194  22.447  -8.027   1.972  -0.483  H12  TK2  47  
TK2  H13  H13  H  0  1  N  N  N  -13.626   -9.760  22.787  -7.940   0.383   1.394  H13  TK2  48  
TK2  H14  H14  H  0  1  N  N  N  -11.521   -8.642  23.381  -6.083  -1.221   1.569  H14  TK2  49  
TK2  H15  H15  H  0  1  N  N  N    2.486  -11.627  17.802   8.090   2.050  -1.419  H15  TK2  50  
TK2  H16  H16  H  0  1  N  N  N    1.781  -12.320  19.101   7.568   0.526  -1.830  H16  TK2  51  
TK2  H18  H18  H  0  1  N  N  N    2.492  -10.118  19.615   7.778   0.749   0.581  H18  TK2  52  
TK2  H19  H19  H  0  1  N  N  N    1.482   -9.539  18.247   6.611   2.089   0.478  H19  TK2  53  
TK2  H20  H20  H  0  1  N  N  N   -1.895   -8.425  18.689   4.186   2.204  -0.953  H20  TK2  54  
TK2  H21  H21  H  0  1  N  N  N    1.849  -10.703  13.498  -2.396   3.086  -1.558  H21  TK2  55  
TK2  H22  H22  H  0  1  N  N  N   -1.804  -12.694  12.597  -1.967   2.967   2.683  H22  TK2  56  
TK2  H23  H23  H  0  1  N  N  N   -3.503   -8.956  20.686   1.719  -0.196  -0.029  H23  TK2  57  
TK2  H24  H24  H  0  1  N  N  N   -0.159  -10.501  24.018   5.000  -3.856   0.291  H24  TK2  58  
TK2  H25  H25  H  0  1  N  N  N   -5.608   -8.923  21.566  -0.056  -0.777   0.852  H25  TK2  59  
TK2  H26  H26  H  0  1  N  N  N   -5.341  -10.545  22.289  -0.007  -0.893  -0.924  H26  TK2  60  
TK2  H27  H27  H  0  1  N  N  N   -9.917   -8.866  25.491  -5.262  -3.218  -0.042  H27  TK2  61  
TK2  H28  H28  H  0  1  N  N  N   -7.731  -11.753  21.836  -2.202   0.718  -1.225  H28  TK2  62  
TK2  H29  H29  H  0  1  N  N  N   -8.984  -10.628  21.209  -3.244   1.005   0.189  H29  TK2  63  
TK2  H30  H30  H  0  1  N  N  N   -7.244  -10.279  20.932  -1.508   0.683   0.414  H30  TK2  64  
TK2  H31  H31  H  0  1  N  N  N  -11.626  -13.515  22.701  -6.255   1.968  -2.190  H31  TK2  65  
#   #
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
TK2  C17  C16  DOUB  Y  N   1  
TK2  C17  C18  SING  Y  N   2  
TK2  C16  C15  SING  Y  N   3  
TK2  C18  C19  DOUB  Y  N   4  
TK2  C15  C14  DOUB  Y  N   5  
TK2  C19  C14  SING  Y  N   6  
TK2  C14  C13  SING  N  N   7  
TK2  C13  C12  SING  N  N   8  
TK2  C12  N3   SING  N  N   9  
TK2  N1   C8   SING  N  N  10  
TK2  N3   C6   SING  N  N  11  
TK2  C8   C7   SING  N  N  12  
TK2  C6   C7   DOUB  Y  N  13  
TK2  C6   N    SING  Y  N  14  
TK2  C7   N2   SING  Y  N  15  
TK2  N    C5   SING  Y  N  16  
TK2  N    C9   SING  Y  N  17  
TK2  N2   C9   DOUB  Y  N  18  
TK2  C5   C4   DOUB  Y  N  19  
TK2  C    C1   SING  N  N  20  
TK2  C9   C10  SING  Y  N  21  
TK2  C3   O    SING  N  N  22  
TK2  C3   C2   SING  N  N  23  
TK2  C27  C26  DOUB  Y  N  24  
TK2  C27  C28  SING  Y  N  25  
TK2  C4   O    SING  N  N  26  
TK2  C4   C11  SING  Y  N  27  
TK2  C26  C25  SING  Y  N  28  
TK2  C28  C29  DOUB  Y  N  29  
TK2  C1   C2   DOUB  Y  N  30  
TK2  C1   C23  SING  Y  N  31  
TK2  C25  C24  DOUB  Y  N  32  
TK2  C29  C24  SING  Y  N  33  
TK2  C10  C11  DOUB  Y  N  34  
TK2  C2   C20  SING  Y  N  35  
TK2  C24  C23  SING  N  N  36  
TK2  C23  C22  DOUB  Y  N  37  
TK2  C20  C21  DOUB  Y  N  38  
TK2  C22  C21  SING  Y  N  39  
TK2  C11  H1   SING  N  N  40  
TK2  C12  H2   SING  N  N  41  
TK2  C12  H3   SING  N  N  42  
TK2  C13  H4   SING  N  N  43  
TK2  C13  H5   SING  N  N  44  
TK2  C15  H6   SING  N  N  45  
TK2  C17  H7   SING  N  N  46  
TK2  C19  H8   SING  N  N  47  
TK2  C20  H9   SING  N  N  48  
TK2  C21  H10  SING  N  N  49  
TK2  C25  H11  SING  N  N  50  
TK2  C27  H12  SING  N  N  51  
TK2  C28  H13  SING  N  N  52  
TK2  C29  H14  SING  N  N  53  
TK2  N1   H15  SING  N  N  54  
TK2  N1   H16  SING  N  N  55  
TK2  C8   H18  SING  N  N  56  
TK2  C8   H19  SING  N  N  57  
TK2  N3   H20  SING  N  N  58  
TK2  C18  H21  SING  N  N  59  
TK2  C16  H22  SING  N  N  60  
TK2  C5   H23  SING  N  N  61  
TK2  C10  H24  SING  N  N  62  
TK2  C3   H25  SING  N  N  63  
TK2  C3   H26  SING  N  N  64  
TK2  C22  H27  SING  N  N  65  
TK2  C    H28  SING  N  N  66  
TK2  C    H29  SING  N  N  67  
TK2  C    H30  SING  N  N  68  
TK2  C26  H31  SING  N  N  69  
#   #
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
TK2  InChI             InChI                 1.03   "InChI=1S/C30H30N4O/c1-22-25(13-8-14-27(22)24-11-6-3-7-12-24)21-35-26-15-16-29-33-28(19-31)30(34(29)20-26)32-18-17-23-9-4-2-5-10-23/h2-16,20,32H,17-19,21,31H2,1H3"  
TK2  InChIKey          InChI                 1.03   SGTXGDZSUFYBPM-UHFFFAOYSA-N  
TK2  SMILES_CANONICAL  CACTVS                3.385  "Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5"  
TK2  SMILES            CACTVS                3.385  "Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5"  
TK2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1c2ccccc2)COc3ccc4nc(c(n4c3)NCCc5ccccc5)CN"  
TK2  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cccc1c2ccccc2)COc3ccc4nc(c(n4c3)NCCc5ccccc5)CN"  
#
_pdbx_chem_comp_identifier.comp_id          TK2
_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-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-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
TK2  "Create component"  2020-12-23  PDBE  
TK2  "Initial release"   2021-06-09  RCSB  
##
