data_O0A
#

_chem_comp.id                                   O0A
_chem_comp.name                                 "3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H26 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-03
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       450.532
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O0A
_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       6P5W
_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
O0A  C4   C1   C  0  1  Y  N  N  16.571  -11.433   -9.825  -0.861   2.914  -0.891  C4   O0A   1  
O0A  C14  C2   C  0  1  Y  N  N  16.278  -10.891   -2.602  -6.773  -0.668   0.392  C14  O0A   2  
O0A  C5   C3   C  0  1  Y  N  N  15.358  -10.797   -9.630  -0.173   1.832  -0.375  C5   O0A   3  
O0A  C6   C4   C  0  1  Y  N  N  14.190  -11.531   -9.549   0.130   1.786   0.973  C6   O0A   4  
O0A  C11  C5   C  0  1  Y  N  N  16.223   -9.965   -5.237  -4.111  -1.128  -0.213  C11  O0A   5  
O0A  C7   C6   C  0  1  Y  N  N  14.230  -12.913   -9.635  -0.255   2.821   1.805  C7   O0A   6  
O0A  C8   C7   C  0  1  N  N  S  15.335   -9.275   -9.567   0.247   0.704  -1.281  C8   O0A   7  
O0A  C9   C8   C  0  1  N  N  S  14.521   -8.709   -8.407  -0.393  -0.604  -0.806  C9   O0A   8  
O0A  C10  C9   C  0  1  N  N  N  16.121   -9.429   -6.656  -2.689  -1.374  -0.537  C10  O0A   9  
O0A  C12  C10  C  0  1  Y  N  N  17.200   -9.489   -4.373  -4.536   0.151   0.150  C12  O0A  10  
O0A  C13  C11  C  0  1  Y  N  N  17.220   -9.975   -3.069  -5.864   0.374   0.451  C13  O0A  11  
O0A  N1   N1   N  0  1  N  N  N  14.767   -9.284   -7.094  -1.802  -0.361  -0.486  N1   O0A  12  
O0A  N2   N2   N  0  1  N  N  N  12.526   -8.356   -9.885   1.643  -1.074   0.559  N2   O0A  13  
O0A  C3   C12  C  0  1  Y  N  N  16.612  -12.813   -9.919  -1.241   3.952  -0.061  C3   O0A  14  
O0A  N3   N3   N  0  1  Y  N  N  14.359   -8.008  -12.995   3.897   0.717  -1.597  N3   O0A  15  
O0A  C1   C13  C  0  1  N  N  N  15.514  -15.086   -9.912  -1.358   5.034   2.193  C1   O0A  16  
O0A  C15  C14  C  0  1  Y  N  N  15.279  -11.322   -3.483  -6.358  -1.938   0.038  C15  O0A  17  
O0A  C16  C15  C  0  1  N  N  N  14.212  -12.327   -3.028  -7.354  -3.067  -0.018  C16  O0A  18  
O0A  C17  C16  C  0  1  Y  N  N  15.247  -10.839   -4.793  -5.032  -2.175  -0.265  C17  O0A  19  
O0A  C18  C17  C  0  1  N  N  N  13.079   -8.243   -8.560   0.303  -1.142   0.412  C18  O0A  20  
O0A  C19  C18  C  0  1  Y  N  N  13.433   -8.293  -11.029   2.364  -0.297  -0.347  C19  O0A  21  
O0A  C2   C19  C  0  1  Y  N  N  15.445  -13.554   -9.814  -0.943   3.902   1.288  C2   O0A  22  
O0A  C20  C20  C  0  1  Y  N  N  14.797   -8.727  -10.926   1.745   0.544  -1.233  C20  O0A  23  
O0A  C21  C21  C  0  1  Y  N  N  15.346   -8.516  -12.222   2.727   1.158  -1.998  C21  O0A  24  
O0A  C22  C22  C  0  1  N  N  N  16.790   -8.812  -12.634   2.490   2.158  -3.099  C22  O0A  25  
O0A  C23  C23  C  0  1  Y  N  N  11.972   -7.383  -12.780   4.693  -0.889   0.148  C23  O0A  26  
O0A  C24  C24  C  0  1  Y  N  N  10.897   -8.255  -12.887   5.844  -1.303  -0.508  C24  O0A  27  
O0A  C25  C25  C  0  1  Y  N  N   9.692   -7.797  -13.376   6.827  -1.982   0.186  C25  O0A  28  
O0A  C26  C26  C  0  1  Y  N  N   9.580   -6.468  -13.748   6.665  -2.250   1.533  C26  O0A  29  
O0A  C27  C27  C  0  1  Y  N  N  10.657   -5.600  -13.635   5.519  -1.839   2.189  C27  O0A  30  
O0A  C28  C28  C  0  1  Y  N  N  11.867   -6.053  -13.156   4.535  -1.155   1.502  C28  O0A  31  
O0A  N4   N4   N  0  1  Y  N  N  13.232   -7.881  -12.277   3.694  -0.200  -0.553  N4   O0A  32  
O0A  O1   O1   O  0  1  N  N  N  17.048   -9.106   -7.328  -2.321  -2.489  -0.849  O1   O0A  33  
O0A  O2   O2   O  0  1  N  N  N  12.229   -8.899   -7.635  -0.360  -1.651   1.291  O2   O0A  34  
O0A  H1   H1   H  0  1  N  N  N  17.481  -10.856   -9.903  -1.098   2.951  -1.944  H1   O0A  35  
O0A  H2   H2   H  0  1  N  N  N  16.318  -11.258   -1.587  -7.812  -0.488   0.629  H2   O0A  36  
O0A  H3   H3   H  0  1  N  N  N  13.244  -11.026   -9.418   0.668   0.940   1.377  H3   O0A  37  
O0A  H4   H4   H  0  1  N  N  N  13.319  -13.488   -9.563  -0.019   2.784   2.858  H4   O0A  38  
O0A  H5   H5   H  0  1  N  N  N  16.372   -8.924   -9.456  -0.067   0.917  -2.303  H5   O0A  39  
O0A  H6   H6   H  0  1  N  N  N  15.019   -7.735   -8.289  -0.331  -1.343  -1.606  H6   O0A  40  
O0A  H7   H7   H  0  1  N  N  N  17.925   -8.761   -4.704  -3.828   0.965   0.192  H7   O0A  41  
O0A  H8   H8   H  0  1  N  N  N  17.991   -9.631   -2.396  -6.194   1.363   0.732  H8   O0A  42  
O0A  H9   H9   H  0  1  N  N  N  14.007   -9.571   -6.511  -2.095   0.529  -0.237  H9   O0A  43  
O0A  H10  H10  H  0  1  N  N  N  11.542   -8.475  -10.019   2.092  -1.552   1.275  H10  O0A  44  
O0A  H11  H11  H  0  1  N  N  N  17.556  -13.314  -10.075  -1.779   4.797  -0.465  H11  O0A  45  
O0A  H12  H12  H  0  1  N  N  N  15.656  -15.512   -8.908  -2.353   4.835   2.591  H12  O0A  46  
O0A  H13  H13  H  0  1  N  N  N  14.577  -15.468  -10.344  -0.648   5.120   3.016  H13  O0A  47  
O0A  H14  H14  H  0  1  N  N  N  16.359  -15.374  -10.555  -1.372   5.965   1.627  H14  O0A  48  
O0A  H15  H15  H  0  1  N  N  N  14.564  -13.350   -3.224  -7.782  -3.125  -1.018  H15  O0A  49  
O0A  H16  H16  H  0  1  N  N  N  14.027  -12.203   -1.951  -6.853  -4.006   0.218  H16  O0A  50  
O0A  H17  H17  H  0  1  N  N  N  13.279  -12.148   -3.583  -8.148  -2.887   0.707  H17  O0A  51  
O0A  H18  H18  H  0  1  N  N  N  14.458  -11.149   -5.462  -4.710  -3.166  -0.546  H18  O0A  52  
O0A  H20  H20  H  0  1  N  N  N  16.932   -8.546  -13.692   2.378   1.634  -4.049  H20  O0A  53  
O0A  H21  H21  H  0  1  N  N  N  17.477   -8.220  -12.012   1.582   2.724  -2.888  H21  O0A  54  
O0A  H22  H22  H  0  1  N  N  N  16.999   -9.883  -12.494   3.338   2.841  -3.159  H22  O0A  55  
O0A  H23  H23  H  0  1  N  N  N  11.004   -9.287  -12.589   5.971  -1.094  -1.560  H23  O0A  56  
O0A  H24  H24  H  0  1  N  N  N   8.848   -8.465  -13.468   7.723  -2.304  -0.325  H24  O0A  57  
O0A  H25  H25  H  0  1  N  N  N   8.640   -6.101  -14.132   7.433  -2.785   2.072  H25  O0A  58  
O0A  H26  H26  H  0  1  N  N  N  10.546   -4.565  -13.924   5.395  -2.050   3.241  H26  O0A  59  
O0A  H27  H27  H  0  1  N  N  N  12.714   -5.387  -13.075   3.641  -0.834   2.016  H27  O0A  60  
#   #
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
O0A  C26  C27  DOUB  Y  N   1  
O0A  C26  C25  SING  Y  N   2  
O0A  C27  C28  SING  Y  N   3  
O0A  C25  C24  DOUB  Y  N   4  
O0A  C28  C23  DOUB  Y  N   5  
O0A  N3   N4   SING  Y  N   6  
O0A  N3   C21  DOUB  Y  N   7  
O0A  C24  C23  SING  Y  N   8  
O0A  C23  N4   SING  N  N   9  
O0A  C22  C21  SING  N  N  10  
O0A  N4   C19  SING  Y  N  11  
O0A  C21  C20  SING  Y  N  12  
O0A  C19  C20  DOUB  Y  N  13  
O0A  C19  N2   SING  N  N  14  
O0A  C20  C8   SING  N  N  15  
O0A  C3   C4   DOUB  Y  N  16  
O0A  C3   C2   SING  Y  N  17  
O0A  C1   C2   SING  N  N  18  
O0A  N2   C18  SING  N  N  19  
O0A  C4   C5   SING  Y  N  20  
O0A  C2   C7   DOUB  Y  N  21  
O0A  C7   C6   SING  Y  N  22  
O0A  C5   C8   SING  N  N  23  
O0A  C5   C6   DOUB  Y  N  24  
O0A  C8   C9   SING  N  N  25  
O0A  C18  C9   SING  N  N  26  
O0A  C18  O2   DOUB  N  N  27  
O0A  C9   N1   SING  N  N  28  
O0A  O1   C10  DOUB  N  N  29  
O0A  N1   C10  SING  N  N  30  
O0A  C10  C11  SING  N  N  31  
O0A  C11  C17  DOUB  Y  N  32  
O0A  C11  C12  SING  Y  N  33  
O0A  C17  C15  SING  Y  N  34  
O0A  C12  C13  DOUB  Y  N  35  
O0A  C15  C16  SING  N  N  36  
O0A  C15  C14  DOUB  Y  N  37  
O0A  C13  C14  SING  Y  N  38  
O0A  C4   H1   SING  N  N  39  
O0A  C14  H2   SING  N  N  40  
O0A  C6   H3   SING  N  N  41  
O0A  C7   H4   SING  N  N  42  
O0A  C8   H5   SING  N  N  43  
O0A  C9   H6   SING  N  N  44  
O0A  C12  H7   SING  N  N  45  
O0A  C13  H8   SING  N  N  46  
O0A  N1   H9   SING  N  N  47  
O0A  N2   H10  SING  N  N  48  
O0A  C3   H11  SING  N  N  49  
O0A  C1   H12  SING  N  N  50  
O0A  C1   H13  SING  N  N  51  
O0A  C1   H14  SING  N  N  52  
O0A  C16  H15  SING  N  N  53  
O0A  C16  H16  SING  N  N  54  
O0A  C16  H17  SING  N  N  55  
O0A  C17  H18  SING  N  N  56  
O0A  C22  H20  SING  N  N  57  
O0A  C22  H21  SING  N  N  58  
O0A  C22  H22  SING  N  N  59  
O0A  C24  H23  SING  N  N  60  
O0A  C25  H24  SING  N  N  61  
O0A  C26  H25  SING  N  N  62  
O0A  C27  H26  SING  N  N  63  
O0A  C28  H27  SING  N  N  64  
#   #
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
O0A  SMILES            ACDLabs               12.01  "c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C"  
O0A  InChI             InChI                 1.03   "InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1"  
O0A  InChIKey          InChI                 1.03   WMAFBTHYXHDENE-DQEYMECFSA-N  
O0A  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5"  
O0A  SMILES            CACTVS                3.385  "Cc1ccc(cc1)[CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5"  
O0A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C"  
O0A  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(=O)c4cccc(c4)C)c5ccccc5)C"  
#   #
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
O0A  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide"  
O0A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-methyl-~{N}-[(4~{S},5~{S})-3-methyl-4-(4-methylphenyl)-6-oxidanylidene-1-phenyl-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-5-yl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O0A  "Create component"    2019-06-03  RCSB  
O0A  "Modify name"         2019-06-03  RCSB  
O0A  "Other modification"  2019-06-03  RCSB  
O0A  "Initial release"     2019-09-11  RCSB  
##
