data_WBG
#

_chem_comp.id                                   WBG
_chem_comp.name                                 "3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H27 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-07
_chem_comp.pdbx_modified_date                   2021-04-16
_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                       489.568
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WBG
_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       7KCC
_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
WBG  C17   C1   C  0  1  Y  N  N  -8.127  7.845  -47.872  -0.917   5.459  -0.226  C17   WBG   1  
WBG  C21   C2   C  0  1  Y  N  N  -3.168  5.343  -45.065   0.786  -0.270   0.060  C21   WBG   2  
WBG  C22   C3   C  0  1  Y  N  N  -3.408  5.110  -43.721   2.171  -0.318   0.033  C22   WBG   3  
WBG  C24   C4   C  0  1  N  N  N  -5.338  6.513  -43.266   3.519   1.289  -1.117  C24   WBG   4  
WBG  C26   C5   C  0  1  N  N  N  -7.265  5.743  -41.794   4.496   3.263   0.033  C26   WBG   5  
WBG  C28   C6   C  0  1  N  N  N  -5.091  4.508  -41.863   3.474   1.428   1.362  C28   WBG   6  
WBG  C02   C7   C  0  1  N  N  N  -1.272  4.950  -46.630  -0.990  -1.812   0.057  C02   WBG   7  
WBG  C03   C8   C  0  1  N  N  N  -2.103  5.529  -47.693  -1.914  -0.748   0.100  C03   WBG   8  
WBG  C04   C9   C  0  1  Y  N  N  -1.428  5.659  -48.974  -3.370  -1.022   0.122  C04   WBG   9  
WBG  C05   C10  C  0  1  Y  N  N  -0.351  6.547  -49.051  -3.985  -1.628  -0.973  C05   WBG  10  
WBG  C06   C11  C  0  1  Y  N  N   0.327  6.774  -50.233  -5.340  -1.882  -0.948  C06   WBG  11  
WBG  C07   C12  C  0  1  Y  N  N  -0.079  6.145  -51.376  -6.093  -1.534   0.165  C07   WBG  12  
WBG  C08   C13  C  0  1  Y  N  N  -1.162  5.274  -51.352  -5.485  -0.931   1.257  C08   WBG  13  
WBG  C09   C14  C  0  1  Y  N  N  -1.823  5.051  -50.153  -4.128  -0.679   1.241  C09   WBG  14  
WBG  C11   C15  C  0  1  N  N  N   0.159  5.840  -53.676  -7.991  -2.404  -0.973  C11   WBG  15  
WBG  C12   C16  C  0  1  N  N  N  -3.338  5.979  -47.372  -1.445   0.561   0.119  C12   WBG  16  
WBG  C14   C17  C  0  1  Y  N  N  -5.529  6.995  -48.136  -1.859   2.918   0.036  C14   WBG  17  
WBG  C16   C18  C  0  1  Y  N  N  -7.455  7.196  -46.866  -0.107   4.355  -0.404  C16   WBG  18  
WBG  C18   C19  C  0  1  Y  N  N  -7.444  8.049  -49.086  -2.255   5.276   0.097  C18   WBG  19  
WBG  C19   C20  C  0  1  Y  N  N  -6.124  7.625  -49.220  -2.731   3.984   0.230  C19   WBG  20  
WBG  C23   C21  C  0  1  N  N  N  -4.606  5.436  -42.940   3.088   0.837   0.038  C23   WBG  21  
WBG  C25   C22  C  0  1  N  N  N  -6.640  6.848  -42.674   4.461   2.449  -1.262  C25   WBG  22  
WBG  C27   C23  C  0  1  N  N  N  -6.217  5.006  -41.014   4.720   2.302   1.207  C27   WBG  23  
WBG  C29   C24  C  0  1  Y  N  N  -2.194  4.527  -43.229   2.541  -1.687  -0.000  C29   WBG  24  
WBG  C30   C25  C  0  1  Y  N  N  -1.806  4.040  -41.917   3.927  -2.211  -0.036  C30   WBG  25  
WBG  C31   C26  C  0  1  Y  N  N  -1.604  4.968  -40.887   4.892  -1.585  -0.823  C31   WBG  26  
WBG  C32   C27  C  0  1  Y  N  N  -1.251  4.549  -39.600   6.181  -2.078  -0.853  C32   WBG  27  
WBG  C33   C28  C  0  1  Y  N  N  -1.062  3.212  -39.335   6.516  -3.192  -0.103  C33   WBG  28  
WBG  C34   C29  C  0  1  Y  N  N  -1.258  2.298  -40.365   5.562  -3.818   0.679  C34   WBG  29  
WBG  C35   C30  C  0  1  Y  N  N  -1.622  2.713  -41.630   4.272  -3.330   0.722  C35   WBG  30  
WBG  N13   N1   N  0  1  N  N  N  -4.213  6.545  -48.278  -2.326   1.613   0.160  N13   WBG  31  
WBG  N15   N2   N  0  1  Y  N  N  -6.186  6.760  -46.992  -0.591   3.134  -0.276  N15   WBG  32  
WBG  N20   N3   N  0  1  N  N  N  -3.866  5.880  -46.101  -0.098   0.790   0.097  N20   WBG  33  
WBG  N36   N4   N  0  1  Y  N  N  -1.291  4.377  -44.237   1.444  -2.409   0.007  N36   WBG  34  
WBG  N37   N5   N  0  1  Y  N  N  -1.891  4.888  -45.346   0.333  -1.555   0.038  N37   WBG  35  
WBG  O01   O1   O  0  1  N  N  N  -0.160  4.475  -46.749  -1.388  -2.964   0.038  O01   WBG  36  
WBG  O10   O2   O  0  1  N  N  N   0.607  6.406  -52.523  -7.430  -1.781   0.184  O10   WBG  37  
WBG  H171  H1   H  0  0  N  N  N  -9.143  8.187  -47.737  -0.513   6.455  -0.332  H171  WBG  38  
WBG  H241  H2   H  0  0  N  N  N  -4.942  7.181  -44.017   3.180   0.795  -2.016  H241  WBG  39  
WBG  H262  H3   H  0  0  N  N  N  -7.976  6.204  -41.092   5.312   3.985  -0.010  H262  WBG  40  
WBG  H261  H4   H  0  0  N  N  N  -7.798  5.030  -42.440   3.550   3.788   0.164  H261  WBG  41  
WBG  H282  H5   H  0  0  N  N  N  -5.423  3.578  -42.347   2.651   2.035   1.741  H282  WBG  42  
WBG  H281  H6   H  0  0  N  N  N  -4.241  4.293  -41.199   3.683   0.623   2.068  H281  WBG  43  
WBG  H051  H7   H  0  0  N  N  N  -0.040  7.071  -48.160  -3.400  -1.898  -1.840  H051  WBG  44  
WBG  H061  H8   H  0  0  N  N  N   1.173  7.445  -50.254  -5.817  -2.351  -1.796  H061  WBG  45  
WBG  H081  H9   H  0  0  N  N  N  -1.485  4.777  -52.255  -6.073  -0.661   2.121  H081  WBG  46  
WBG  H091  H10  H  0  0  N  N  N  -2.671  4.383  -50.139  -3.656  -0.209   2.091  H091  WBG  47  
WBG  H112  H11  H  0  0  N  N  N   0.810  6.141  -54.510  -9.062  -2.543  -0.828  H112  WBG  48  
WBG  H113  H12  H  0  0  N  N  N   0.173  4.745  -53.576  -7.822  -1.772  -1.845  H113  WBG  49  
WBG  H111  H13  H  0  0  N  N  N  -0.869  6.177  -53.874  -7.516  -3.373  -1.130  H111  WBG  50  
WBG  H161  H14  H  0  0  N  N  N  -7.967  7.027  -45.930   0.935   4.493  -0.651  H161  WBG  51  
WBG  H181  H15  H  0  0  N  N  N  -7.943  8.534  -49.912  -2.909   6.123   0.242  H181  WBG  52  
WBG  H191  H16  H  0  0  N  N  N  -5.580  7.782  -50.140  -3.767   3.806   0.480  H191  WBG  53  
WBG  H251  H17  H  0  0  N  N  N  -6.510  7.746  -42.052   5.462   2.077  -1.482  H251  WBG  54  
WBG  H252  H18  H  0  0  N  N  N  -7.340  7.068  -43.493   4.127   3.086  -2.081  H252  WBG  55  
WBG  H271  H19  H  0  0  N  N  N  -6.690  4.144  -40.520   5.586   1.672   1.004  H271  WBG  56  
WBG  H272  H20  H  0  0  N  N  N  -5.806  5.685  -40.252   4.884   2.873   2.121  H272  WBG  57  
WBG  H311  H21  H  0  0  N  N  N  -1.723  6.022  -41.090   4.632  -0.716  -1.409  H311  WBG  58  
WBG  H321  H22  H  0  0  N  N  N  -1.126  5.277  -38.812   6.929  -1.594  -1.462  H321  WBG  59  
WBG  H331  H23  H  0  0  N  N  N  -0.768  2.880  -38.350   7.525  -3.575  -0.130  H331  WBG  60  
WBG  H341  H24  H  0  0  N  N  N  -1.123  1.244  -40.171   5.829  -4.687   1.262  H341  WBG  61  
WBG  H351  H25  H  0  0  N  N  N  -1.764  1.978  -42.408   3.529  -3.816   1.337  H351  WBG  62  
WBG  H131  H26  H  0  0  N  N  N  -3.839  6.652  -49.199  -3.275   1.446   0.276  H131  WBG  63  
WBG  H201  H27  H  0  0  N  N  N  -4.794  6.215  -45.936   0.239   1.700   0.109  H201  WBG  64  
#   #
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
WBG  C11  O10   SING  N  N   1  
WBG  O10  C07   SING  N  N   2  
WBG  C07  C08   DOUB  Y  N   3  
WBG  C07  C06   SING  Y  N   4  
WBG  C08  C09   SING  Y  N   5  
WBG  C06  C05   DOUB  Y  N   6  
WBG  C09  C04   DOUB  Y  N   7  
WBG  C19  C18   DOUB  Y  N   8  
WBG  C19  C14   SING  Y  N   9  
WBG  C18  C17   SING  Y  N  10  
WBG  C05  C04   SING  Y  N  11  
WBG  C04  C03   SING  N  N  12  
WBG  N13  C14   SING  N  N  13  
WBG  N13  C12   SING  N  N  14  
WBG  C14  N15   DOUB  Y  N  15  
WBG  C17  C16   DOUB  Y  N  16  
WBG  C03  C12   DOUB  N  N  17  
WBG  C03  C02   SING  N  N  18  
WBG  C12  N20   SING  N  N  19  
WBG  N15  C16   SING  Y  N  20  
WBG  O01  C02   DOUB  N  N  21  
WBG  C02  N37   SING  N  N  22  
WBG  N20  C21   SING  N  N  23  
WBG  N37  C21   SING  Y  N  24  
WBG  N37  N36   SING  Y  N  25  
WBG  C21  C22   DOUB  Y  N  26  
WBG  N36  C29   DOUB  Y  N  27  
WBG  C22  C29   SING  Y  N  28  
WBG  C22  C23   SING  N  N  29  
WBG  C24  C23   DOUB  N  N  30  
WBG  C24  C25   SING  N  N  31  
WBG  C29  C30   SING  N  N  32  
WBG  C23  C28   SING  N  N  33  
WBG  C25  C26   SING  N  N  34  
WBG  C30  C35   DOUB  Y  N  35  
WBG  C30  C31   SING  Y  N  36  
WBG  C28  C27   SING  N  N  37  
WBG  C26  C27   SING  N  N  38  
WBG  C35  C34   SING  Y  N  39  
WBG  C31  C32   DOUB  Y  N  40  
WBG  C34  C33   DOUB  Y  N  41  
WBG  C32  C33   SING  Y  N  42  
WBG  C17  H171  SING  N  N  43  
WBG  C24  H241  SING  N  N  44  
WBG  C26  H262  SING  N  N  45  
WBG  C26  H261  SING  N  N  46  
WBG  C28  H282  SING  N  N  47  
WBG  C28  H281  SING  N  N  48  
WBG  C05  H051  SING  N  N  49  
WBG  C06  H061  SING  N  N  50  
WBG  C08  H081  SING  N  N  51  
WBG  C09  H091  SING  N  N  52  
WBG  C11  H112  SING  N  N  53  
WBG  C11  H113  SING  N  N  54  
WBG  C11  H111  SING  N  N  55  
WBG  C16  H161  SING  N  N  56  
WBG  C18  H181  SING  N  N  57  
WBG  C19  H191  SING  N  N  58  
WBG  C25  H251  SING  N  N  59  
WBG  C25  H252  SING  N  N  60  
WBG  C27  H271  SING  N  N  61  
WBG  C27  H272  SING  N  N  62  
WBG  C31  H311  SING  N  N  63  
WBG  C32  H321  SING  N  N  64  
WBG  C33  H331  SING  N  N  65  
WBG  C34  H341  SING  N  N  66  
WBG  C35  H351  SING  N  N  67  
WBG  N13  H131  SING  N  N  68  
WBG  N20  H201  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
WBG  SMILES            ACDLabs               12.01  "c1cnc(cc1)NC5=C(C(n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6ccc(cc6)OC"  
WBG  InChI             InChI                 1.03   "InChI=1S/C30H27N5O2/c1-37-23-17-15-21(16-18-23)26-28(32-24-14-8-9-19-31-24)33-29-25(20-10-4-2-5-11-20)27(34-35(29)30(26)36)22-12-6-3-7-13-22/h3,6-10,12-19,33H,2,4-5,11H2,1H3,(H,31,32)"  
WBG  InChIKey          InChI                 1.03   HSVRUECLQUGTDS-UHFFFAOYSA-N  
WBG  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)C2=O"  
WBG  SMILES            CACTVS                3.385  "COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)C2=O"  
WBG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCCCC5)Nc6ccccn6"  
WBG  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCCCC5)Nc6ccccn6"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
WBG  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one"  
WBG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WBG  "Create component"  2020-10-07  RCSB  
WBG  "Initial release"   2021-04-21  RCSB  
##
