data_HYW
#

_chem_comp.id                                   HYW
_chem_comp.name                                 "1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-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                    HYW
_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       6QE1
_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
HYW  N1   N1   N  0  1  Y  N  N   -4.467  12.460  -0.951   5.468   0.213  -0.116  N1   HYW   1  
HYW  N3   N2   N  0  1  N  N  N   -2.735  15.479   2.155   0.914   0.050   1.360  N3   HYW   2  
HYW  C4   C1   C  0  1  Y  N  N   -6.435  13.508   0.007   4.655   2.455  -0.509  C4   HYW   3  
HYW  C5   C2   C  0  1  Y  N  N   -7.703  13.408   0.553   4.870   3.820  -0.530  C5   HYW   4  
HYW  C6   C3   C  0  1  Y  N  N   -8.331  12.182   0.666   6.107   4.332  -0.187  C6   HYW   5  
HYW  C7   C4   C  0  1  Y  N  N   -7.654  11.067   0.218   7.134   3.480   0.177  C7   HYW   6  
HYW  C8   C5   C  0  1  Y  N  N   -6.388  11.143  -0.338   6.926   2.115   0.200  C8   HYW   7  
HYW  C10  C6   C  0  1  N  N  N   -2.100  11.559  -3.538   6.502  -3.276  -0.556  C10  HYW   8  
HYW  C13  C7   C  0  1  N  N  N   -3.093  10.979  -4.551   6.176  -4.233   0.592  C13  HYW   9  
HYW  C15  C8   C  0  1  N  N  S   -2.081  16.757   2.370  -0.253  -0.763   1.712  C15  HYW  10  
HYW  C17  C9   C  0  1  N  N  N   -2.495  19.253   2.657  -1.766   1.191   1.944  C17  HYW  11  
HYW  C20  C10  C  0  1  Y  N  N   -1.316  16.847   3.673  -1.022  -1.095   0.460  C20  HYW  12  
HYW  C21  C11  C  0  1  Y  N  N   -1.150  15.772   4.534  -0.518  -2.095  -0.363  C21  HYW  13  
HYW  C22  C12  C  0  1  Y  N  N   -0.426  15.936   5.705  -1.174  -2.443  -1.525  C22  HYW  14  
HYW  C24  C13  C  0  1  Y  N  N   -0.057  18.254   5.150  -2.845  -0.799  -1.060  C24  HYW  15  
HYW  C26  C14  C  0  1  Y  N  N    1.090  22.074   2.668  -5.337   0.609   0.086  C26  HYW  16  
HYW  C28  C15  C  0  1  Y  N  N    2.995  23.557   1.963  -7.649  -0.339  -0.098  C28  HYW  17  
HYW  C9   C16  C  0  1  N  N  N   -9.731  12.054   1.235   6.338   5.821  -0.210  C9   HYW  18  
HYW  C3   C17  C  0  1  Y  N  N   -5.783  12.374  -0.422   5.683   1.598  -0.138  C3   HYW  19  
HYW  N    N3   N  0  1  Y  N  N   -4.133  11.781  -2.118   6.406  -0.772  -0.449  N    HYW  20  
HYW  C2   C18  C  0  1  Y  N  N   -2.847  12.070  -2.320   5.843  -1.945  -0.303  C2   HYW  21  
HYW  C12  C19  C  0  1  N  N  N   -1.345  12.720  -4.182   8.017  -3.086  -0.647  C12  HYW  22  
HYW  C11  C20  C  0  1  N  N  N   -1.082  10.480  -3.160   5.982  -3.861  -1.871  C11  HYW  23  
HYW  C1   C21  C  0  1  Y  N  N   -2.348  12.910  -1.315   4.527  -1.754   0.128  C1   HYW  24  
HYW  C    C22  C  0  1  Y  N  N   -3.364  13.124  -0.466   4.314  -0.414   0.238  C    HYW  25  
HYW  N2   N4   N  0  1  N  N  N   -3.394  13.853   0.704   3.131   0.203   0.644  N2   HYW  26  
HYW  C14  C23  C  0  1  N  N  N   -2.638  14.936   0.933   2.057  -0.546   0.967  C14  HYW  27  
HYW  O1   O1   O  0  1  N  N  N   -1.880  15.400   0.058   2.120  -1.758   0.905  O1   HYW  28  
HYW  C16  C24  C  0  1  N  N  N   -3.062  17.912   2.187  -1.131   0.013   2.692  C16  HYW  29  
HYW  C18  C25  C  0  1  N  N  R   -1.005  19.136   2.917  -2.795   0.637   0.960  C18  HYW  30  
HYW  O    O2   O  0  1  N  N  N   -0.509  20.427   3.343  -3.254   1.694   0.114  O    HYW  31  
HYW  C25  C26  C  0  1  Y  N  N    0.781  20.720   2.969  -4.564   1.668  -0.251  C25  HYW  32  
HYW  C33  C27  C  0  1  Y  N  N    1.762  19.741   2.890  -5.111   2.743  -0.978  C33  HYW  33  
HYW  C32  C28  C  0  1  Y  N  N    3.072  20.066   2.538  -6.421   2.714  -1.341  C32  HYW  34  
HYW  C27  C29  C  0  1  Y  N  N    3.363  21.410   2.244  -7.212   1.606  -0.983  C27  HYW  35  
HYW  N5   N5   N  0  1  Y  N  N    4.508  21.968   1.883  -8.481   1.289  -1.189  N5   HYW  36  
HYW  N6   N6   N  0  1  Y  N  N    4.256  23.324   1.705  -8.727   0.141  -0.664  N6   HYW  37  
HYW  C29  C30  C  0  1  N  N  N    2.245  24.849   1.924  -7.533  -1.658   0.623  C29  HYW  38  
HYW  C31  C31  C  0  1  N  N  N    3.038  25.972   1.255  -8.504  -1.680   1.805  C31  HYW  39  
HYW  C30  C32  C  0  1  N  N  N    1.800  25.259   3.329  -7.876  -2.797  -0.340  C30  HYW  40  
HYW  N4   N7   N  0  1  Y  N  N    2.395  22.370   2.293  -6.653   0.569  -0.279  N4   HYW  41  
HYW  C19  C33  C  0  1  Y  N  N   -0.715  18.056   3.931  -2.187  -0.449   0.113  C19  HYW  42  
HYW  C23  C34  C  0  1  Y  N  N    0.135  17.174   5.993  -2.342  -1.791  -1.876  C23  HYW  43  
HYW  H1   H1   H  0  1  N  N  N   -3.238  15.022   2.889   0.863   1.018   1.410  H1   HYW  44  
HYW  H2   H2   H  0  1  N  N  N   -5.958  14.473  -0.082   3.688   2.056  -0.777  H2   HYW  45  
HYW  H3   H3   H  0  1  N  N  N   -8.208  14.299   0.895   4.070   4.487  -0.815  H3   HYW  46  
HYW  H4   H4   H  0  1  N  N  N   -8.128  10.100   0.304   8.100   3.883   0.444  H4   HYW  47  
HYW  H5   H5   H  0  1  N  N  N   -5.888  10.256  -0.697   7.729   1.451   0.484  H5   HYW  48  
HYW  H6   H6   H  0  1  N  N  N   -3.639  10.142  -4.092   6.653  -5.196   0.408  H6   HYW  49  
HYW  H7   H7   H  0  1  N  N  N   -3.806  11.760  -4.854   6.547  -3.817   1.528  H7   HYW  50  
HYW  H8   H8   H  0  1  N  N  N   -2.546  10.619  -5.435   5.097  -4.369   0.657  H8   HYW  51  
HYW  H9   H9   H  0  1  N  N  N   -1.333  16.868   1.571   0.082  -1.687   2.184  H9   HYW  52  
HYW  H10  H10  H  0  1  N  N  N   -2.669  20.012   1.880  -2.258   1.855   2.655  H10  HYW  53  
HYW  H11  H11  H  0  1  N  N  N   -3.002  19.555   3.585  -0.997   1.739   1.401  H11  HYW  54  
HYW  H12  H12  H  0  1  N  N  N   -1.583  14.812   4.293   0.394  -2.604  -0.090  H12  HYW  55  
HYW  H13  H13  H  0  1  N  N  N   -0.299  15.109   6.387  -0.776  -3.221  -2.159  H13  HYW  56  
HYW  H14  H14  H  0  1  N  N  N    0.296  19.236   5.429  -3.757  -0.291  -1.334  H14  HYW  57  
HYW  H15  H15  H  0  1  N  N  N    0.337  22.846   2.729  -4.910  -0.212   0.643  H15  HYW  58  
HYW  H16  H16  H  0  1  N  N  N   -9.673  11.895   2.322   6.096   6.241   0.766  H16  HYW  59  
HYW  H17  H17  H  0  1  N  N  N  -10.296  12.975   1.029   7.383   6.023  -0.444  H17  HYW  60  
HYW  H18  H18  H  0  1  N  N  N  -10.240  11.199   0.767   5.701   6.275  -0.970  H18  HYW  61  
HYW  H19  H19  H  0  1  N  N  N   -0.631  13.140  -3.458   8.250  -2.404  -1.465  H19  HYW  62  
HYW  H20  H20  H  0  1  N  N  N   -0.801  12.358  -5.066   8.388  -2.669   0.289  H20  HYW  63  
HYW  H21  H21  H  0  1  N  N  N   -2.060  13.499  -4.485   8.494  -4.049  -0.831  H21  HYW  64  
HYW  H22  H22  H  0  1  N  N  N   -0.366  10.890  -2.433   6.214  -3.179  -2.689  H22  HYW  65  
HYW  H23  H23  H  0  1  N  N  N   -1.606   9.622  -2.715   6.458  -4.824  -2.055  H23  HYW  66  
HYW  H24  H24  H  0  1  N  N  N   -0.543  10.153  -4.061   4.902  -3.996  -1.806  H24  HYW  67  
HYW  H25  H25  H  0  1  N  N  N   -1.346  13.306  -1.239   3.807  -2.531   0.337  H25  HYW  68  
HYW  H26  H26  H  0  1  N  N  N   -4.018  13.555   1.426   3.080   1.170   0.694  H26  HYW  69  
HYW  H27  H27  H  0  1  N  N  N   -3.315  17.992   1.119  -1.912  -0.640   3.080  H27  HYW  70  
HYW  H28  H28  H  0  1  N  N  N   -3.973  17.694   2.764  -0.521   0.386   3.514  H28  HYW  71  
HYW  H29  H29  H  0  1  N  N  N   -0.515  18.859   1.972  -3.640   0.229   1.515  H29  HYW  72  
HYW  H30  H30  H  0  1  N  N  N    1.507  18.713   3.104  -4.493   3.587  -1.246  H30  HYW  73  
HYW  H31  H31  H  0  1  N  N  N    3.840  19.308   2.493  -6.851   3.534  -1.898  H31  HYW  74  
HYW  H32  H32  H  0  1  N  N  N    1.335  24.690   1.326  -6.514  -1.784   0.987  H32  HYW  75  
HYW  H33  H33  H  0  1  N  N  N    2.439  26.895   1.255  -8.420  -2.634   2.326  H33  HYW  76  
HYW  H34  H34  H  0  1  N  N  N    3.973  26.142   1.810  -8.260  -0.868   2.491  H34  HYW  77  
HYW  H35  H35  H  0  1  N  N  N    3.273  25.688   0.219  -9.523  -1.554   1.441  H35  HYW  78  
HYW  H36  H36  H  0  1  N  N  N    1.233  24.437   3.789  -7.184  -2.781  -1.182  H36  HYW  79  
HYW  H37  H37  H  0  1  N  N  N    2.685  25.482   3.943  -7.792  -3.750   0.181  H37  HYW  80  
HYW  H38  H38  H  0  1  N  N  N    1.163  26.153   3.265  -8.895  -2.671  -0.704  H38  HYW  81  
HYW  H39  H39  H  0  1  N  N  N    0.729  17.295   6.887  -2.859  -2.058  -2.786  H39  HYW  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
HYW  C13  C10  SING  N  N   1  
HYW  C12  C10  SING  N  N   2  
HYW  C10  C11  SING  N  N   3  
HYW  C10  C2   SING  N  N   4  
HYW  C2   N    DOUB  Y  N   5  
HYW  C2   C1   SING  Y  N   6  
HYW  N    N1   SING  Y  N   7  
HYW  C1   C    DOUB  Y  N   8  
HYW  N1   C    SING  Y  N   9  
HYW  N1   C3   SING  N  N  10  
HYW  C    N2   SING  N  N  11  
HYW  C3   C8   DOUB  Y  N  12  
HYW  C3   C4   SING  Y  N  13  
HYW  C8   C7   SING  Y  N  14  
HYW  C4   C5   DOUB  Y  N  15  
HYW  O1   C14  DOUB  N  N  16  
HYW  C7   C6   DOUB  Y  N  17  
HYW  C5   C6   SING  Y  N  18  
HYW  C6   C9   SING  N  N  19  
HYW  N2   C14  SING  N  N  20  
HYW  C14  N3   SING  N  N  21  
HYW  C31  C29  SING  N  N  22  
HYW  N6   N5   SING  Y  N  23  
HYW  N6   C28  DOUB  Y  N  24  
HYW  N5   C27  DOUB  Y  N  25  
HYW  C29  C28  SING  N  N  26  
HYW  C29  C30  SING  N  N  27  
HYW  C28  N4   SING  Y  N  28  
HYW  N3   C15  SING  N  N  29  
HYW  C16  C15  SING  N  N  30  
HYW  C16  C17  SING  N  N  31  
HYW  C27  N4   SING  Y  N  32  
HYW  C27  C32  SING  Y  N  33  
HYW  N4   C26  SING  Y  N  34  
HYW  C15  C20  SING  N  N  35  
HYW  C32  C33  DOUB  Y  N  36  
HYW  C17  C18  SING  N  N  37  
HYW  C26  C25  DOUB  Y  N  38  
HYW  C33  C25  SING  Y  N  39  
HYW  C18  O    SING  N  N  40  
HYW  C18  C19  SING  N  N  41  
HYW  C25  O    SING  N  N  42  
HYW  C20  C19  DOUB  Y  N  43  
HYW  C20  C21  SING  Y  N  44  
HYW  C19  C24  SING  Y  N  45  
HYW  C21  C22  DOUB  Y  N  46  
HYW  C24  C23  DOUB  Y  N  47  
HYW  C22  C23  SING  Y  N  48  
HYW  N3   H1   SING  N  N  49  
HYW  C4   H2   SING  N  N  50  
HYW  C5   H3   SING  N  N  51  
HYW  C7   H4   SING  N  N  52  
HYW  C8   H5   SING  N  N  53  
HYW  C13  H6   SING  N  N  54  
HYW  C13  H7   SING  N  N  55  
HYW  C13  H8   SING  N  N  56  
HYW  C15  H9   SING  N  N  57  
HYW  C17  H10  SING  N  N  58  
HYW  C17  H11  SING  N  N  59  
HYW  C21  H12  SING  N  N  60  
HYW  C22  H13  SING  N  N  61  
HYW  C24  H14  SING  N  N  62  
HYW  C26  H15  SING  N  N  63  
HYW  C9   H16  SING  N  N  64  
HYW  C9   H17  SING  N  N  65  
HYW  C9   H18  SING  N  N  66  
HYW  C12  H19  SING  N  N  67  
HYW  C12  H20  SING  N  N  68  
HYW  C12  H21  SING  N  N  69  
HYW  C11  H22  SING  N  N  70  
HYW  C11  H23  SING  N  N  71  
HYW  C11  H24  SING  N  N  72  
HYW  C1   H25  SING  N  N  73  
HYW  N2   H26  SING  N  N  74  
HYW  C16  H27  SING  N  N  75  
HYW  C16  H28  SING  N  N  76  
HYW  C18  H29  SING  N  N  77  
HYW  C33  H30  SING  N  N  78  
HYW  C32  H31  SING  N  N  79  
HYW  C29  H32  SING  N  N  80  
HYW  C31  H33  SING  N  N  81  
HYW  C31  H34  SING  N  N  82  
HYW  C31  H35  SING  N  N  83  
HYW  C30  H36  SING  N  N  84  
HYW  C30  H37  SING  N  N  85  
HYW  C30  H38  SING  N  N  86  
HYW  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
HYW  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"  
HYW  InChIKey          InChI                 1.03   PDQRLXXNHRRHKI-WUFINQPMSA-N  
HYW  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"  
HYW  SMILES            CACTVS                3.385  "CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12"  
HYW  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"  
HYW  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          HYW
_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~{R})-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
HYW  "Create component"  2019-01-04  EBI   
HYW  "Initial release"   2020-01-29  RCSB  
##
