data_T02
#

_chem_comp.id                                   T02
_chem_comp.name                                 "1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H16 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                    2019-09-25
_chem_comp.pdbx_modified_date                   2020-05-15
_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                       329.781
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T02
_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       6KXX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
T02  C01  C1   C   0  1  Y  N  N  11.343  -11.915  -29.249  -1.295   2.784   0.054  C01  T02   1  
T02  C02  C2   C   0  1  Y  N  N  11.869  -11.747  -27.882  -2.602   2.321   0.043  C02  T02   2  
T02  C03  C3   C   0  1  Y  N  N  13.320  -11.855  -27.635  -2.839   0.947   0.017  C03  T02   3  
T02  C04  C4   C   0  1  Y  N  N  14.291  -12.129  -28.771  -1.720   0.085   0.004  C04  T02   4  
T02  C06  C5   C   0  1  Y  N  N  13.763  -12.278  -30.041  -0.427   0.645   0.017  C06  T02   5  
T02  C07  C6   C   0  1  Y  N  N  15.668  -12.282  -28.857  -1.566  -1.317  -0.022  C07  T02   6  
T02  C09  C7   C   0  1  N  N  N   9.855  -11.809  -29.566  -1.043   4.269   0.083  C09  T02   7  
T02  C10  C8   C   0  1  N  N  N  13.860  -11.664  -26.243  -4.216   0.411   0.005  C10  T02   8  
T02  C11  C9   C   0  1  N  N  N  16.746  -12.212  -27.779  -2.686  -2.325  -0.043  C11  T02   9  
T02  C13  C10  C   0  1  N  N  N  18.023  -12.878  -28.319  -2.721  -3.020  -1.405  C13  T02  10  
T02  C14  C11  C   0  1  N  N  N  17.025  -10.739  -27.466  -2.457  -3.366   1.055  C14  T02  11  
T02  C17  C12  C   0  1  Y  N  N  13.528  -13.364  -32.905   2.607  -1.267   0.677  C17  T02  12  
T02  C18  C13  C   0  1  Y  N  N  13.563  -13.562  -34.392   3.985  -1.176   0.675  C18  T02  13  
T02  C19  C14  C   0  1  Y  N  N  14.795  -13.095  -35.157   4.611  -0.140   0.004  C19  T02  14  
T02  C21  C15  C   0  1  Y  N  N  15.999  -12.437  -34.499   3.858   0.807  -0.668  C21  T02  15  
T02  C22  C16  C   0  1  Y  N  N  15.956  -12.249  -33.003   2.479   0.721  -0.670  C22  T02  16  
T02  C23  C17  C   0  1  Y  N  N  14.727  -12.718  -32.250   1.849  -0.318   0.004  C23  T02  17  
T02  N05  N1   N   0  1  Y  N  N  12.284  -12.179  -30.328  -0.270   1.960   0.046  N05  T02  18  
T02  N08  N2   N   0  1  Y  N  N  15.965  -12.519  -30.137  -0.293  -1.596  -0.024  N08  T02  19  
T02  N12  N3   N   0  1  Y  N  N  14.782  -12.512  -30.854   0.451  -0.411  -0.001  N12  T02  20  
T02  O15  O1   O   0  1  N  N  N  14.497  -12.581  -25.669  -5.100   0.804   0.942  O15  T02  21  
T02  O16  O2   O   0  1  N  N  N  13.644  -10.554  -25.688  -4.551  -0.383  -0.850  O16  T02  22  
T02  CL   CL1  CL  0  0  N  N  N  14.822  -13.335  -36.900   6.343  -0.028   0.005  CL   T02  23  
T02  H1   H1   H   0  1  N  N  N  11.194  -11.545  -27.063  -3.427   3.017   0.055  H1   T02  24  
T02  H2   H2   H   0  1  N  N  N   9.698  -11.959  -30.644  -0.984   4.608   1.117  H2   T02  25  
T02  H3   H3   H   0  1  N  N  N   9.305  -12.579  -29.005  -0.104   4.489  -0.425  H3   T02  26  
T02  H4   H4   H   0  1  N  N  N   9.489  -10.813  -29.277  -1.859   4.786  -0.423  H4   T02  27  
T02  H5   H5   H   0  1  N  N  N  16.407  -12.732  -26.871  -3.635  -1.817   0.130  H5   T02  28  
T02  H6   H6   H   0  1  N  N  N  18.811  -12.836  -27.553  -1.773  -3.528  -1.579  H6   T02  29  
T02  H7   H7   H   0  1  N  N  N  17.811  -13.928  -28.569  -3.532  -3.749  -1.421  H7   T02  30  
T02  H8   H8   H   0  1  N  N  N  18.360  -12.347  -29.221  -2.885  -2.279  -2.188  H8   T02  31  
T02  H9   H9   H   0  1  N  N  N  17.801  -10.669  -26.690  -1.508  -3.874   0.882  H9   T02  32  
T02  H10  H10  H   0  1  N  N  N  17.372  -10.230  -28.377  -2.432  -2.870   2.026  H10  T02  33  
T02  H11  H11  H   0  1  N  N  N  16.103  -10.260  -27.106  -3.267  -4.094   1.040  H11  T02  34  
T02  H12  H12  H   0  1  N  N  N  12.673  -13.673  -32.322   2.119  -2.078   1.197  H12  T02  35  
T02  H13  H13  H   0  1  N  N  N  12.734  -14.025  -34.908   4.575  -1.914   1.198  H13  T02  36  
T02  H14  H14  H   0  1  N  N  N  16.851  -12.117  -35.080   4.348   1.615  -1.191  H14  T02  37  
T02  H15  H15  H   0  1  N  N  N  16.782  -11.791  -32.480   1.892   1.460  -1.193  H15  T02  38  
T02  H16  H16  H   0  1  N  N  N  14.760  -12.291  -24.804  -5.989   0.426   0.893  H16  T02  39  
#   #
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
T02  CL   C19  SING  N  N   1  
T02  C19  C21  DOUB  Y  N   2  
T02  C19  C18  SING  Y  N   3  
T02  C21  C22  SING  Y  N   4  
T02  C18  C17  DOUB  Y  N   5  
T02  C22  C23  DOUB  Y  N   6  
T02  C17  C23  SING  Y  N   7  
T02  C23  N12  SING  N  N   8  
T02  N12  N08  SING  Y  N   9  
T02  N12  C06  SING  Y  N  10  
T02  N05  C06  DOUB  Y  N  11  
T02  N05  C01  SING  Y  N  12  
T02  N08  C07  DOUB  Y  N  13  
T02  C06  C04  SING  Y  N  14  
T02  C09  C01  SING  N  N  15  
T02  C01  C02  DOUB  Y  N  16  
T02  C07  C04  SING  Y  N  17  
T02  C07  C11  SING  N  N  18  
T02  C04  C03  DOUB  Y  N  19  
T02  C13  C11  SING  N  N  20  
T02  C02  C03  SING  Y  N  21  
T02  C11  C14  SING  N  N  22  
T02  C03  C10  SING  N  N  23  
T02  C10  O16  DOUB  N  N  24  
T02  C10  O15  SING  N  N  25  
T02  C02  H1   SING  N  N  26  
T02  C09  H2   SING  N  N  27  
T02  C09  H3   SING  N  N  28  
T02  C09  H4   SING  N  N  29  
T02  C11  H5   SING  N  N  30  
T02  C13  H6   SING  N  N  31  
T02  C13  H7   SING  N  N  32  
T02  C13  H8   SING  N  N  33  
T02  C14  H9   SING  N  N  34  
T02  C14  H10  SING  N  N  35  
T02  C14  H11  SING  N  N  36  
T02  C17  H12  SING  N  N  37  
T02  C18  H13  SING  N  N  38  
T02  C21  H14  SING  N  N  39  
T02  C22  H15  SING  N  N  40  
T02  O15  H16  SING  N  N  41  
#   #
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
T02  InChI             InChI                 1.03   "InChI=1S/C17H16ClN3O2/c1-9(2)15-14-13(17(22)23)8-10(3)19-16(14)21(20-15)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,22,23)"  
T02  InChIKey          InChI                 1.03   LRMOBVZLNQXLBI-UHFFFAOYSA-N  
T02  SMILES_CANONICAL  CACTVS                3.385  "CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13"  
T02  SMILES            CACTVS                3.385  "CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13"  
T02  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(=O)O"  
T02  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          T02
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T02  "Create component"  2019-09-25  PDBJ  
T02  "Initial release"   2020-05-20  RCSB  
##
