data_U9Y
#

_chem_comp.id                                   U9Y
_chem_comp.name                                 "1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H18 Cl2 N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-05
_chem_comp.pdbx_modified_date                   2021-03-12
_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                       377.271
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U9Y
_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       6WU8
_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
U9Y  C12  C1   C   0  1  Y  N  N   -97.095  22.842  75.152  -0.570  -1.084  -0.232  C12  U9Y   1  
U9Y  C13  C2   C   0  1  Y  N  N   -96.938  21.477  74.613   0.229   0.075  -0.221  C13  U9Y   2  
U9Y  C01  C3   C   0  1  Y  N  N   -97.534  18.019  75.075   2.698   1.862  -0.123  C01  U9Y   3  
U9Y  C02  C4   C   0  1  Y  N  N   -97.869  16.668  74.844   3.824   2.658  -0.073  C02  U9Y   4  
U9Y  C03  C5   C   0  1  Y  N  N   -99.145  16.291  74.407   5.077   2.083   0.043  C03  U9Y   5  
U9Y  C04  C6   C   0  1  Y  N  N  -100.030  17.353  74.224   5.210   0.707   0.110  C04  U9Y   6  
U9Y  C05  C7   C   0  1  Y  N  N   -99.671  18.688  74.457   4.089  -0.101   0.061  C05  U9Y   7  
U9Y  C06  C8   C   0  1  Y  N  N   -98.411  19.123  74.899   2.823   0.475  -0.051  C06  U9Y   8  
U9Y  C09  C9   C   0  1  Y  N  N   -98.056  20.640  75.133   1.617  -0.385  -0.104  C09  U9Y   9  
U9Y  C15  C10  C   0  1  Y  N  N   -95.172  23.698  74.086  -2.444   0.228  -0.420  C15  U9Y  10  
U9Y  C16  C11  C   0  1  Y  N  N   -95.032  22.344  73.564  -1.646   1.377  -0.404  C16  U9Y  11  
U9Y  C19  C12  C   0  1  N  N  N   -94.343  26.085  74.376  -4.363   1.199   0.539  C19  U9Y  12  
U9Y  C20  C13  C   0  1  N  N  N   -95.236  27.077  73.593  -5.858   1.425   0.306  C20  U9Y  13  
U9Y  C21  C14  C   0  1  N  N  N   -94.769  27.190  72.143  -6.578   0.073   0.294  C21  U9Y  14  
U9Y  C22  C15  C   0  1  N  N  N   -94.619  25.819  71.499  -5.965  -0.813  -0.794  C22  U9Y  15  
U9Y  C23  C16  C   0  1  N  N  N   -93.694  24.935  72.347  -4.466  -0.974  -0.529  C23  U9Y  16  
U9Y  C24  C17  C   0  1  N  N  N   -93.468  27.954  71.997  -8.064   0.289  -0.000  C24  U9Y  17  
U9Y  N10  N1   N   0  1  Y  N  N   -98.804  21.471  75.898   1.596  -1.695  -0.055  N10  U9Y  18  
U9Y  N11  N2   N   0  1  Y  N  N   -98.218  22.696  75.882   0.278  -2.154  -0.131  N11  U9Y  19  
U9Y  N14  N3   N   0  1  Y  N  N   -96.243  23.896  74.891  -1.891  -0.972  -0.336  N14  U9Y  20  
U9Y  N17  N4   N   0  1  Y  N  N   -95.851  21.312  73.806  -0.338   1.276  -0.307  N17  U9Y  21  
U9Y  N18  N5   N   0  1  N  N  N   -94.188  24.743  73.741  -3.823   0.346  -0.527  N18  U9Y  22  
U9Y  N25  N6   N   0  1  N  N  N   -95.871  27.978  71.325  -6.424  -0.577   1.602  N25  U9Y  23  
U9Y  CL7  CL1  CL  0  0  N  N  N  -100.877  19.859  74.176   4.255  -1.827   0.145  CL7  U9Y  24  
U9Y  CL8  CL2  CL  0  0  N  N  N  -101.613  16.915  73.677   6.786  -0.006   0.257  CL8  U9Y  25  
U9Y  H1   H1   H   0  1  N  N  N   -96.530  18.231  75.413   1.721   2.312  -0.214  H1   U9Y  26  
U9Y  H2   H2   H   0  1  N  N  N   -97.122  15.905  75.008   3.727   3.732  -0.126  H2   U9Y  27  
U9Y  H3   H3   H   0  1  N  N  N   -99.421  15.263  74.227   5.955   2.711   0.081  H3   U9Y  28  
U9Y  H4   H4   H   0  1  N  N  N   -94.186  22.155  72.920  -2.106   2.352  -0.475  H4   U9Y  29  
U9Y  H5   H5   H   0  1  N  N  N   -93.343  26.532  74.478  -3.845   2.158   0.535  H5   U9Y  30  
U9Y  H6   H6   H   0  1  N  N  N   -94.784  25.942  75.373  -4.216   0.711   1.503  H6   U9Y  31  
U9Y  H7   H7   H   0  1  N  N  N   -95.180  28.067  74.069  -6.262   2.045   1.107  H7   U9Y  32  
U9Y  H8   H8   H   0  1  N  N  N   -96.276  26.719  73.611  -6.006   1.925  -0.651  H8   U9Y  33  
U9Y  H9   H9   H   0  1  N  N  N   -95.608  25.343  71.423  -6.444  -1.791  -0.780  H9   U9Y  34  
U9Y  H10  H10  H   0  1  N  N  N   -94.189  25.935  70.493  -6.114  -0.348  -1.769  H10  U9Y  35  
U9Y  H11  H11  H   0  1  N  N  N   -93.613  23.949  71.865  -4.318  -1.451   0.440  H11  U9Y  36  
U9Y  H12  H12  H   0  1  N  N  N   -92.701  25.406  72.389  -4.024  -1.593  -1.309  H12  U9Y  37  
U9Y  H13  H13  H   0  1  N  N  N   -92.673  27.436  72.554  -8.177   0.769  -0.972  H13  U9Y  38  
U9Y  H14  H14  H   0  1  N  N  N   -93.193  28.010  70.933  -8.576  -0.674  -0.009  H14  U9Y  39  
U9Y  H15  H15  H   0  1  N  N  N   -93.593  28.971  72.398  -8.499   0.924   0.771  H15  U9Y  40  
U9Y  H16  H16  H   0  1  N  N  N   -98.606  23.462  76.394   0.007  -3.085  -0.114  H16  U9Y  41  
U9Y  H17  H17  H   0  1  N  N  N   -95.996  28.887  71.723  -6.891  -1.471   1.618  H17  U9Y  42  
U9Y  H18  H18  H   0  1  N  N  N   -95.579  28.068  70.373  -5.450  -0.673   1.845  H18  U9Y  43  
#   #
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
U9Y  N25  C21  SING  N  N   1  
U9Y  C22  C21  SING  N  N   2  
U9Y  C22  C23  SING  N  N   3  
U9Y  C24  C21  SING  N  N   4  
U9Y  C21  C20  SING  N  N   5  
U9Y  C23  N18  SING  N  N   6  
U9Y  C16  N17  DOUB  Y  N   7  
U9Y  C16  C15  SING  Y  N   8  
U9Y  C20  C19  SING  N  N   9  
U9Y  CL8  C04  SING  N  N  10  
U9Y  N18  C15  SING  N  N  11  
U9Y  N18  C19  SING  N  N  12  
U9Y  N17  C13  SING  Y  N  13  
U9Y  C15  N14  DOUB  Y  N  14  
U9Y  CL7  C05  SING  N  N  15  
U9Y  C04  C03  DOUB  Y  N  16  
U9Y  C04  C05  SING  Y  N  17  
U9Y  C03  C02  SING  Y  N  18  
U9Y  C05  C06  DOUB  Y  N  19  
U9Y  C13  C09  SING  Y  N  20  
U9Y  C13  C12  DOUB  Y  N  21  
U9Y  C02  C01  DOUB  Y  N  22  
U9Y  N14  C12  SING  Y  N  23  
U9Y  C06  C01  SING  Y  N  24  
U9Y  C06  C09  SING  N  N  25  
U9Y  C09  N10  DOUB  Y  N  26  
U9Y  C12  N11  SING  Y  N  27  
U9Y  N11  N10  SING  Y  N  28  
U9Y  C01  H1   SING  N  N  29  
U9Y  C02  H2   SING  N  N  30  
U9Y  C03  H3   SING  N  N  31  
U9Y  C16  H4   SING  N  N  32  
U9Y  C19  H5   SING  N  N  33  
U9Y  C19  H6   SING  N  N  34  
U9Y  C20  H7   SING  N  N  35  
U9Y  C20  H8   SING  N  N  36  
U9Y  C22  H9   SING  N  N  37  
U9Y  C22  H10  SING  N  N  38  
U9Y  C23  H11  SING  N  N  39  
U9Y  C23  H12  SING  N  N  40  
U9Y  C24  H13  SING  N  N  41  
U9Y  C24  H14  SING  N  N  42  
U9Y  C24  H15  SING  N  N  43  
U9Y  N11  H16  SING  N  N  44  
U9Y  N25  H17  SING  N  N  45  
U9Y  N25  H18  SING  N  N  46  
#   #
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
U9Y  SMILES            ACDLabs               12.01  "c12nnc(c1ncc(n2)N3CCC(CC3)(C)N)c4cccc(c4Cl)Cl"  
U9Y  InChI             InChI                 1.03   "InChI=1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)"  
U9Y  InChIKey          InChI                 1.03   AMADCPJVPLUGQO-UHFFFAOYSA-N  
U9Y  SMILES_CANONICAL  CACTVS                3.385  "CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4Cl)n2"  
U9Y  SMILES            CACTVS                3.385  "CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4Cl)n2"  
U9Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4Cl)Cl)N"  
U9Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4Cl)Cl)N"  
#   #
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
U9Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine"  
U9Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-piperidin-4-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U9Y  "Create component"  2020-05-05  RCSB  
U9Y  "Initial release"   2021-03-17  RCSB  
##
