data_HYK
#

_chem_comp.id                                   HYK
_chem_comp.name                                 "1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H39 N7 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-04
_chem_comp.pdbx_modified_date                   2020-01-24
_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                       577.719
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HYK
_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       6QDZ
_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
HYK  N1   N1   N  0  1  Y  N  N  -0.894   -4.369  12.636   5.467   0.399  -0.107  N1   HYK   1  
HYK  N3   N2   N  0  1  N  N  N   2.188   -2.557  15.645   0.927  -0.075   1.347  N3   HYK   2  
HYK  C4   C1   C  0  1  Y  N  N   0.078   -6.317  13.688   4.595   2.651  -0.202  C4   HYK   3  
HYK  C5   C2   C  0  1  Y  N  N   0.610   -7.582  13.585   4.774   4.012  -0.044  C5   HYK   4  
HYK  C6   C3   C  0  1  Y  N  N   0.676   -8.236  12.362   6.001   4.507   0.360  C6   HYK   5  
HYK  C7   C4   C  0  1  Y  N  N   0.215   -7.578  11.247   7.051   3.642   0.607  C7   HYK   6  
HYK  C8   C5   C  0  1  Y  N  N  -0.281   -6.293  11.328   6.878   2.281   0.452  C8   HYK   7  
HYK  C10  C6   C  0  1  N  N  N  -3.472   -2.016  11.672   6.588  -2.975  -1.003  C10  HYK   8  
HYK  C13  C7   C  0  1  N  N  N  -3.076   -1.081  10.528   8.097  -2.734  -1.072  C13  HYK   9  
HYK  C15  C8   C  0  1  N  N  S   2.398   -1.886  16.904  -0.216  -0.957   1.592  C15  HYK  10  
HYK  C17  C9   C  0  1  N  N  N   2.164   -2.036  19.319  -2.400  -1.160   2.754  C17  HYK  11  
HYK  C20  C10  C  0  1  Y  N  N   3.746   -1.181  17.042  -0.984  -1.143   0.309  C20  HYK  12  
HYK  C21  C11  C  0  1  Y  N  N   4.431   -0.754  15.916  -0.256  -1.333  -0.859  C21  HYK  13  
HYK  C22  C12  C  0  1  Y  N  N   5.639   -0.082  16.035  -0.901  -1.513  -2.065  C22  HYK  14  
HYK  C24  C13  C  0  1  Y  N  N   5.482   -0.267  18.430  -3.007  -1.316  -0.954  C24  HYK  15  
HYK  C26  C14  C  0  1  Y  N  N   2.418    1.113  21.907  -5.520  -0.122   0.357  C26  HYK  16  
HYK  C28  C15  C  0  1  Y  N  N   1.552    2.943  23.331  -7.018   1.522  -0.796  C28  HYK  17  
HYK  C9   C16  C  0  1  N  N  N   1.205   -9.641  12.251   6.193   5.992   0.531  C9   HYK  18  
HYK  C3   C17  C  0  1  Y  N  N  -0.362   -5.681  12.557   5.646   1.780   0.052  C3   HYK  19  
HYK  N    N3   N  0  1  Y  N  N  -2.051   -4.051  11.947   6.428  -0.510  -0.568  N    HYK  20  
HYK  C2   C18  C  0  1  Y  N  N  -2.248   -2.760  12.198   5.896  -1.706  -0.575  C2   HYK  21  
HYK  C12  C19  C  0  1  N  N  N  -4.110   -1.176  12.783   6.074  -3.396  -2.381  C12  HYK  22  
HYK  C11  C20  C  0  1  N  N  N  -4.509   -3.013  11.138   6.293  -4.082   0.011  C11  HYK  23  
HYK  C1   C21  C  0  1  Y  N  N  -1.255   -2.266  13.061   4.578  -1.607  -0.120  C1   HYK  24  
HYK  C    C22  C  0  1  Y  N  N  -0.386   -3.288  13.259   4.331  -0.299   0.164  C    HYK  25  
HYK  N2   N4   N  0  1  N  N  N   0.762   -3.321  14.034   3.135   0.228   0.651  N2   HYK  26  
HYK  C14  C23  C  0  1  N  N  N   0.962   -2.517  15.108   2.083  -0.584   0.877  C14  HYK  27  
HYK  O1   O1   O  0  1  N  N  N   0.075   -1.732  15.544   2.177  -1.776   0.656  O1   HYK  28  
HYK  C16  C24  C  0  1  N  N  N   2.119   -2.822  18.061  -1.107  -0.340   2.667  C16  HYK  29  
HYK  C18  C25  C  0  1  N  N  S   3.543   -1.464  19.534  -3.212  -0.916   1.484  C18  HYK  30  
HYK  O    O2   O  0  1  N  N  N   3.349   -0.477  20.573  -4.319  -1.819   1.452  O    HYK  31  
HYK  C25  C26  C  0  1  Y  N  N   2.900    0.806  20.624  -5.483  -1.350   0.925  C25  HYK  32  
HYK  C33  C27  C  0  1  Y  N  N   2.972    1.776  19.641  -6.645  -2.145   0.974  C33  HYK  33  
HYK  C32  C28  C  0  1  Y  N  N   2.603    3.080  19.938  -7.806  -1.674   0.447  C32  HYK  34  
HYK  C27  C29  C  0  1  Y  N  N   2.125    3.368  21.253  -7.828  -0.394  -0.141  C27  HYK  35  
HYK  N5   N5   N  0  1  Y  N  N   1.695    4.495  21.783  -8.776   0.323  -0.724  N5   HYK  36  
HYK  N6   N6   N  0  1  Y  N  N   1.334    4.206  23.112  -8.287   1.450  -1.106  N6   HYK  37  
HYK  C29  C30  C  0  1  N  N  N   1.249    2.125  24.541  -6.097   2.681  -1.076  C29  HYK  38  
HYK  C31  C31  C  0  1  N  N  N  -0.125    1.471  24.360  -6.031   2.928  -2.585  C31  HYK  39  
HYK  C30  C32  C  0  1  N  N  N   1.318    2.917  25.845  -6.628   3.935  -0.377  C30  HYK  40  
HYK  N4   N7   N  0  1  Y  N  N   2.028    2.390  22.192  -6.681   0.359  -0.175  N4   HYK  41  
HYK  C19  C33  C  0  1  Y  N  N   4.235   -0.895  18.314  -2.360  -1.131   0.261  C19  HYK  42  
HYK  C23  C34  C  0  1  Y  N  N   6.157    0.151  17.294  -2.283  -1.506  -2.112  C23  HYK  43  
HYK  H1   H1   H  0  1  N  N  N   2.936   -3.038  15.187   0.853   0.876   1.523  H1   HYK  44  
HYK  H2   H2   H  0  1  N  N  N   0.008   -5.831  14.650   3.637   2.265  -0.517  H2   HYK  45  
HYK  H3   H3   H  0  1  N  N  N   0.983   -8.075  14.471   3.956   4.689  -0.237  H3   HYK  46  
HYK  H4   H4   H  0  1  N  N  N   0.241   -8.076  10.289   8.009   4.032   0.918  H4   HYK  47  
HYK  H5   H5   H  0  1  N  N  N  -0.602   -5.774  10.437   7.699   1.606   0.645  H5   HYK  48  
HYK  H6   H6   H  0  1  N  N  N  -2.332   -0.355  10.888   8.463  -2.434  -0.090  H6   HYK  49  
HYK  H7   H7   H  0  1  N  N  N  -2.646   -1.671   9.705   8.597  -3.652  -1.381  H7   HYK  50  
HYK  H8   H8   H  0  1  N  N  N  -3.966   -0.545  10.168   8.307  -1.946  -1.794  H8   HYK  51  
HYK  H9   H9   H  0  1  N  N  N   1.639   -1.093  16.969   0.145  -1.926   1.938  H9   HYK  52  
HYK  H10  H10  H  0  1  N  N  N   1.436   -1.214  19.258  -2.157  -2.220   2.837  H10  HYK  53  
HYK  H11  H11  H  0  1  N  N  N   1.908   -2.691  20.165  -2.976  -0.847   3.625  H11  HYK  54  
HYK  H12  H12  H  0  1  N  N  N   4.021   -0.946  14.936   0.823  -1.339  -0.822  H12  HYK  55  
HYK  H13  H13  H  0  1  N  N  N   6.167    0.254  15.155  -0.328  -1.659  -2.969  H13  HYK  56  
HYK  H14  H14  H  0  1  N  N  N   5.918   -0.108  19.405  -4.086  -1.311  -0.992  H14  HYK  57  
HYK  H15  H15  H  0  1  N  N  N   2.356    0.344  22.663  -4.625   0.483   0.328  H15  HYK  58  
HYK  H16  H16  H  0  1  N  N  N   2.288   -9.612  12.063   5.946   6.275   1.554  H16  HYK  59  
HYK  H17  H17  H  0  1  N  N  N   1.010  -10.181  13.189   7.231   6.250   0.323  H17  HYK  60  
HYK  H18  H18  H  0  1  N  N  N   0.703  -10.157  11.420   5.540   6.524  -0.161  H18  HYK  61  
HYK  H19  H19  H  0  1  N  N  N  -4.402   -1.831  13.617   6.284  -2.607  -3.103  H19  HYK  62  
HYK  H20  H20  H  0  1  N  N  N  -3.385   -0.430  13.140   6.574  -4.314  -2.690  H20  HYK  63  
HYK  H21  H21  H  0  1  N  N  N  -5.000   -0.664  12.390   4.999  -3.567  -2.332  H21  HYK  64  
HYK  H22  H22  H  0  1  N  N  N  -4.810   -3.698  11.945   5.218  -4.253   0.060  H22  HYK  65  
HYK  H23  H23  H  0  1  N  N  N  -5.391   -2.465  10.774   6.793  -5.000  -0.298  H23  HYK  66  
HYK  H24  H24  H  0  1  N  N  N  -4.070   -3.591  10.311   6.659  -3.782   0.993  H24  HYK  67  
HYK  H25  H25  H  0  1  N  N  N  -1.196   -1.273  13.482   3.880  -2.424  -0.013  H25  HYK  68  
HYK  H26  H26  H  0  1  N  N  N   1.481   -3.972  13.789   3.060   1.179   0.827  H26  HYK  69  
HYK  H27  H27  H  0  1  N  N  N   1.124   -3.275  17.941  -0.593  -0.362   3.628  H27  HYK  70  
HYK  H28  H28  H  0  1  N  N  N   2.881   -3.614  18.090  -1.344   0.691   2.401  H28  HYK  71  
HYK  H29  H29  H  0  1  N  N  N   4.179   -2.268  19.932  -3.584   0.109   1.487  H29  HYK  72  
HYK  H30  H30  H  0  1  N  N  N   3.313    1.520  18.649  -6.614  -3.125   1.428  H30  HYK  73  
HYK  H31  H31  H  0  1  N  N  N   2.675    3.859  19.193  -8.703  -2.275   0.479  H31  HYK  74  
HYK  H32  H32  H  0  1  N  N  N   1.994    1.318  24.602  -5.099   2.452  -0.702  H32  HYK  75  
HYK  H33  H33  H  0  1  N  N  N  -0.362    0.864  25.246  -5.365   3.766  -2.787  H33  HYK  76  
HYK  H34  H34  H  0  1  N  N  N  -0.889    2.252  24.236  -5.653   2.035  -3.082  H34  HYK  77  
HYK  H35  H35  H  0  1  N  N  N  -0.110    0.828  23.468  -7.029   3.158  -2.959  H35  HYK  78  
HYK  H36  H36  H  0  1  N  N  N   1.084    2.253  26.691  -6.674   3.759   0.698  H36  HYK  79  
HYK  H37  H37  H  0  1  N  N  N   2.330    3.329  25.971  -5.962   4.773  -0.580  H37  HYK  80  
HYK  H38  H38  H  0  1  N  N  N   0.589    3.740  25.813  -7.625   4.165  -0.752  H38  HYK  81  
HYK  H39  H39  H  0  1  N  N  N   7.101    0.666  17.395  -2.793  -1.649  -3.053  H39  HYK  82  
#   #
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
HYK  C13  C10  SING  N  N   1  
HYK  C11  C10  SING  N  N   2  
HYK  C7   C8   DOUB  Y  N   3  
HYK  C7   C6   SING  Y  N   4  
HYK  C8   C3   SING  Y  N   5  
HYK  C10  C2   SING  N  N   6  
HYK  C10  C12  SING  N  N   7  
HYK  N    C2   DOUB  Y  N   8  
HYK  N    N1   SING  Y  N   9  
HYK  C2   C1   SING  Y  N  10  
HYK  C9   C6   SING  N  N  11  
HYK  C6   C5   DOUB  Y  N  12  
HYK  C3   N1   SING  N  N  13  
HYK  C3   C4   DOUB  Y  N  14  
HYK  N1   C    SING  Y  N  15  
HYK  C1   C    DOUB  Y  N  16  
HYK  C    N2   SING  N  N  17  
HYK  C5   C4   SING  Y  N  18  
HYK  N2   C14  SING  N  N  19  
HYK  C14  O1   DOUB  N  N  20  
HYK  C14  N3   SING  N  N  21  
HYK  N3   C15  SING  N  N  22  
HYK  C21  C22  DOUB  Y  N  23  
HYK  C21  C20  SING  Y  N  24  
HYK  C22  C23  SING  Y  N  25  
HYK  C15  C20  SING  N  N  26  
HYK  C15  C16  SING  N  N  27  
HYK  C20  C19  DOUB  Y  N  28  
HYK  C23  C24  DOUB  Y  N  29  
HYK  C16  C17  SING  N  N  30  
HYK  C19  C24  SING  Y  N  31  
HYK  C19  C18  SING  N  N  32  
HYK  C17  C18  SING  N  N  33  
HYK  C18  O    SING  N  N  34  
HYK  C33  C32  DOUB  Y  N  35  
HYK  C33  C25  SING  Y  N  36  
HYK  C32  C27  SING  Y  N  37  
HYK  O    C25  SING  N  N  38  
HYK  C25  C26  DOUB  Y  N  39  
HYK  C27  N5   DOUB  Y  N  40  
HYK  C27  N4   SING  Y  N  41  
HYK  N5   N6   SING  Y  N  42  
HYK  C26  N4   SING  Y  N  43  
HYK  N4   C28  SING  Y  N  44  
HYK  N6   C28  DOUB  Y  N  45  
HYK  C28  C29  SING  N  N  46  
HYK  C31  C29  SING  N  N  47  
HYK  C29  C30  SING  N  N  48  
HYK  N3   H1   SING  N  N  49  
HYK  C4   H2   SING  N  N  50  
HYK  C5   H3   SING  N  N  51  
HYK  C7   H4   SING  N  N  52  
HYK  C8   H5   SING  N  N  53  
HYK  C13  H6   SING  N  N  54  
HYK  C13  H7   SING  N  N  55  
HYK  C13  H8   SING  N  N  56  
HYK  C15  H9   SING  N  N  57  
HYK  C17  H10  SING  N  N  58  
HYK  C17  H11  SING  N  N  59  
HYK  C21  H12  SING  N  N  60  
HYK  C22  H13  SING  N  N  61  
HYK  C24  H14  SING  N  N  62  
HYK  C26  H15  SING  N  N  63  
HYK  C9   H16  SING  N  N  64  
HYK  C9   H17  SING  N  N  65  
HYK  C9   H18  SING  N  N  66  
HYK  C12  H19  SING  N  N  67  
HYK  C12  H20  SING  N  N  68  
HYK  C12  H21  SING  N  N  69  
HYK  C11  H22  SING  N  N  70  
HYK  C11  H23  SING  N  N  71  
HYK  C11  H24  SING  N  N  72  
HYK  C1   H25  SING  N  N  73  
HYK  N2   H26  SING  N  N  74  
HYK  C16  H27  SING  N  N  75  
HYK  C16  H28  SING  N  N  76  
HYK  C18  H29  SING  N  N  77  
HYK  C33  H30  SING  N  N  78  
HYK  C32  H31  SING  N  N  79  
HYK  C29  H32  SING  N  N  80  
HYK  C31  H33  SING  N  N  81  
HYK  C31  H34  SING  N  N  82  
HYK  C31  H35  SING  N  N  83  
HYK  C30  H36  SING  N  N  84  
HYK  C30  H37  SING  N  N  85  
HYK  C30  H38  SING  N  N  86  
HYK  C23  H39  SING  N  N  87  
#   #
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
HYK  InChI             InChI                 1.03   "InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28-/m0/s1"  
HYK  InChIKey          InChI                 1.03   PDQRLXXNHRRHKI-NSOVKSMOSA-N  
HYK  SMILES_CANONICAL  CACTVS                3.385  "CC(C)c1nnc2ccc(O[C@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12"  
HYK  SMILES            CACTVS                3.385  "CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12"  
HYK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@H]3CC[C@@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C"  
HYK  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NC3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          HYK
_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       "1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HYK  "Create component"  2019-01-04  EBI   
HYK  "Initial release"   2020-01-29  RCSB  
##
