data_O3Y
#

_chem_comp.id                                   O3Y
_chem_comp.name                                 "4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H20 Cl N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-07
_chem_comp.pdbx_modified_date                   2019-08-23
_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                       417.888
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O3Y
_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       6P83
_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
O3Y  C2    C1   C   0  1  Y  N  N  -14.665  27.193  19.516   0.656  -1.777  -0.257  C2    O3Y   1  
O3Y  C3    C2   C   0  1  Y  N  N  -14.534  26.487  18.268   0.549  -0.308  -0.286  C3    O3Y   2  
O3Y  C13   C3   C   0  1  Y  N  N  -14.052  27.448  17.365   1.845   0.186  -0.212  C13   O3Y   3  
O3Y  C15   C4   C   0  1  Y  N  N  -13.439  29.884  17.566   4.072  -0.788  -0.054  C15   O3Y   4  
O3Y  C16   C5   C   0  1  Y  N  N  -12.471  29.953  16.552   4.753   0.227  -0.713  C16   O3Y   5  
O3Y  C17   C6   C   0  1  Y  N  N  -12.039  31.222  16.134   6.130   0.304  -0.624  C17   O3Y   6  
O3Y  C18   C7   C   0  1  Y  N  N  -12.558  32.379  16.724   6.829  -0.628   0.120  C18   O3Y   7  
O3Y  C19   C8   C   0  1  Y  N  N  -13.526  32.291  17.743   6.154  -1.640   0.777  C19   O3Y   8  
O3Y  C20   C9   C   0  1  Y  N  N  -13.987  31.023  18.178   4.777  -1.719   0.698  C20   O3Y   9  
O3Y  C21   C10  C   0  1  N  N  N  -18.208  23.823  20.874  -3.999  -1.903   1.473  C21   O3Y  10  
O3Y  C22   C11  C   0  1  N  N  N  -17.217  22.865  22.955  -5.304  -3.200  -0.218  C22   O3Y  11  
O3Y  C23   C12  C   0  1  Y  N  N  -14.819  24.509  16.797  -0.916   1.732  -0.414  C23   O3Y  12  
O3Y  C24   C13  C   0  1  Y  N  N  -15.898  24.407  15.911  -1.075   2.451   0.774  C24   O3Y  13  
O3Y  C25   C14  C   0  1  Y  N  N  -15.743  23.975  14.581  -1.242   3.822   0.730  C25   O3Y  14  
O3Y  C26   C15  C   0  1  Y  N  N  -14.474  23.607  14.167  -1.252   4.481  -0.486  C26   O3Y  15  
O3Y  C27   C16  C   0  1  Y  N  N  -13.402  23.658  15.045  -1.095   3.775  -1.666  C27   O3Y  16  
O3Y  C28   C17  C   0  1  Y  N  N  -13.568  24.110  16.347  -0.921   2.407  -1.637  C28   O3Y  17  
O3Y  C10   C18  C   0  1  Y  N  N  -15.491  25.324  20.519  -1.658  -1.999  -0.403  C10   O3Y  18  
O3Y  C4    C19  C   0  1  Y  N  N  -14.916  25.128  18.162  -0.737   0.267  -0.376  C4    O3Y  19  
O3Y  C5    C20  C   0  1  Y  N  N  -15.370  24.517  19.328  -1.843  -0.603  -0.428  C5    O3Y  20  
O3Y  C6    C21  C   0  1  N  N  N  -15.622  23.068  19.414  -3.192  -0.035  -0.506  C6    O3Y  21  
O3Y  C7    C22  C   0  1  N  N  N  -16.117  22.474  20.733  -4.336  -0.974  -0.826  C7    O3Y  22  
O3Y  C8    C23  C   0  1  N  N  N  -16.904  23.486  21.579  -4.118  -2.256  -0.011  C8    O3Y  23  
O3Y  C9    C24  C   0  1  N  N  N  -16.040  24.743  21.798  -2.836  -2.939  -0.477  C9    O3Y  24  
O3Y  N1    N1   N   0  1  Y  N  N  -15.175  26.592  20.670  -0.458  -2.524  -0.318  N1    O3Y  25  
O3Y  N11   N2   N   0  1  Y  N  N  -13.896  28.613  18.070   2.677  -0.869  -0.141  N11   O3Y  26  
O3Y  N12   N3   N   0  1  Y  N  N  -14.277  28.491  19.422   1.942  -2.058  -0.174  N12   O3Y  27  
O3Y  O14   O1   O   0  1  N  N  N  -15.406  22.319  18.452  -3.386   1.148  -0.319  O14   O3Y  28  
O3Y  O30   O2   O   0  1  N  N  N  -13.866  27.429  16.048   2.205   1.492  -0.206  O30   O3Y  29  
O3Y  CL29  CL1  CL  0  0  N  N  N  -17.461  24.742  16.458  -1.064   1.625   2.300  CL29  O3Y  30  
O3Y  H35   H2   H   0  1  N  N  N  -12.070  29.055  16.106   4.208   0.955  -1.294  H35   O3Y  31  
O3Y  H36   H3   H   0  1  N  N  N  -11.300  31.305  15.351   6.660   1.093  -1.137  H36   O3Y  32  
O3Y  H37   H4   H   0  1  N  N  N  -12.213  33.348  16.395   7.905  -0.566   0.187  H37   O3Y  33  
O3Y  H38   H5   H   0  1  N  N  N  -13.918  33.191  18.194   6.703  -2.367   1.357  H38   O3Y  34  
O3Y  H39   H6   H   0  1  N  N  N  -14.734  30.936  18.953   4.250  -2.507   1.215  H39   O3Y  35  
O3Y  H42   H7   H   0  1  N  N  N  -18.775  24.548  21.477  -4.915  -1.413   1.804  H42   O3Y  36  
O3Y  H40   H8   H   0  1  N  N  N  -17.990  24.258  19.888  -3.844  -2.813   2.051  H40   O3Y  37  
O3Y  H41   H9   H   0  1  N  N  N  -18.803  22.907  20.747  -3.154  -1.231   1.620  H41   O3Y  38  
O3Y  H43   H10  H   0  1  N  N  N  -17.781  23.587  23.564  -6.220  -2.711   0.114  H43   O3Y  39  
O3Y  H45   H11  H   0  1  N  N  N  -17.817  21.954  22.818  -5.389  -3.451  -1.275  H45   O3Y  40  
O3Y  H44   H12  H   0  1  N  N  N  -16.276  22.611  23.465  -5.149  -4.110   0.361  H44   O3Y  41  
O3Y  H46   H13  H   0  1  N  N  N  -16.585  23.932  13.906  -1.366   4.379   1.646  H46   O3Y  42  
O3Y  H47   H14  H   0  1  N  N  N  -14.318  23.277  13.151  -1.384   5.553  -0.515  H47   O3Y  43  
O3Y  H48   H15  H   0  1  N  N  N  -12.425  23.342  14.711  -1.104   4.297  -2.611  H48   O3Y  44  
O3Y  H49   H16  H   0  1  N  N  N  -12.719  24.151  17.013  -0.799   1.858  -2.559  H49   O3Y  45  
O3Y  H31   H17  H   0  1  N  N  N  -16.770  21.618  20.510  -5.284  -0.513  -0.546  H31   O3Y  46  
O3Y  H32   H18  H   0  1  N  N  N  -15.248  22.131  21.313  -4.337  -1.207  -1.891  H32   O3Y  47  
O3Y  H34   H19  H   0  1  N  N  N  -15.195  24.476  22.450  -2.963  -3.273  -1.506  H34   O3Y  48  
O3Y  H33   H20  H   0  1  N  N  N  -16.657  25.508  22.292  -2.643  -3.804   0.158  H33   O3Y  49  
O3Y  H50   H22  H   0  1  N  N  N  -14.013  26.550  15.720   2.369   1.858  -1.086  H50   O3Y  50  
#   #
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
O3Y  C26  C25   DOUB  Y  N   1  
O3Y  C26  C27   SING  Y  N   2  
O3Y  C25  C24   SING  Y  N   3  
O3Y  C27  C28   DOUB  Y  N   4  
O3Y  C24  CL29  SING  N  N   5  
O3Y  C24  C23   DOUB  Y  N   6  
O3Y  O30  C13   SING  N  N   7  
O3Y  C17  C16   DOUB  Y  N   8  
O3Y  C17  C18   SING  Y  N   9  
O3Y  C28  C23   SING  Y  N  10  
O3Y  C16  C15   SING  Y  N  11  
O3Y  C18  C19   DOUB  Y  N  12  
O3Y  C23  C4    SING  N  N  13  
O3Y  C13  N11   SING  Y  N  14  
O3Y  C13  C3    DOUB  Y  N  15  
O3Y  C15  N11   SING  N  N  16  
O3Y  C15  C20   DOUB  Y  N  17  
O3Y  C19  C20   SING  Y  N  18  
O3Y  N11  N12   SING  Y  N  19  
O3Y  C4   C3    SING  Y  N  20  
O3Y  C4   C5    DOUB  Y  N  21  
O3Y  C3   C2    SING  Y  N  22  
O3Y  O14  C6    DOUB  N  N  23  
O3Y  C5   C6    SING  N  N  24  
O3Y  C5   C10   SING  Y  N  25  
O3Y  C6   C7    SING  N  N  26  
O3Y  N12  C2    DOUB  Y  N  27  
O3Y  C2   N1    SING  Y  N  28  
O3Y  C10  N1    DOUB  Y  N  29  
O3Y  C10  C9    SING  N  N  30  
O3Y  C7   C8    SING  N  N  31  
O3Y  C21  C8    SING  N  N  32  
O3Y  C8   C9    SING  N  N  33  
O3Y  C8   C22   SING  N  N  34  
O3Y  C16  H35   SING  N  N  35  
O3Y  C17  H36   SING  N  N  36  
O3Y  C18  H37   SING  N  N  37  
O3Y  C19  H38   SING  N  N  38  
O3Y  C20  H39   SING  N  N  39  
O3Y  C21  H42   SING  N  N  40  
O3Y  C21  H40   SING  N  N  41  
O3Y  C21  H41   SING  N  N  42  
O3Y  C22  H43   SING  N  N  43  
O3Y  C22  H45   SING  N  N  44  
O3Y  C22  H44   SING  N  N  45  
O3Y  C25  H46   SING  N  N  46  
O3Y  C26  H47   SING  N  N  47  
O3Y  C27  H48   SING  N  N  48  
O3Y  C28  H49   SING  N  N  49  
O3Y  C7   H31   SING  N  N  50  
O3Y  C7   H32   SING  N  N  51  
O3Y  C9   H34   SING  N  N  52  
O3Y  C9   H33   SING  N  N  53  
O3Y  O30  H50   SING  N  N  54  
#   #
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
O3Y  SMILES            ACDLabs               12.01  "c24nc1CC(C)(C)CC(c1c(c2c(n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O"  
O3Y  InChI             InChI                 1.03   "InChI=1S/C24H20ClN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,30H,12-13H2,1-2H3"  
O3Y  InChIKey          InChI                 1.03   RZRIAROHONSNNR-UHFFFAOYSA-N  
O3Y  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5"  
O3Y  SMILES            CACTVS                3.385  "CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5"  
O3Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)C"  
O3Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)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
O3Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one"  
O3Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(2-chlorophenyl)-7,7-dimethyl-3-oxidanyl-2-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-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
O3Y  "Create component"  2019-06-07  RCSB  
O3Y  "Initial release"   2019-08-28  RCSB  
##
