data_WQA
#

_chem_comp.id                                   WQA
_chem_comp.name                                 "2H-pyrazolo[3,4-b]pyridin-5-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H6 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-04
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       134.139
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WQA
_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       5S1O
_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
WQA  N1  N1  N  0  1  Y  N  N  -1.564  14.862   1.673   0.274  -1.604   0.000  N1  WQA   1  
WQA  N3  N2  N  0  1  Y  N  N  -4.896  15.097   0.456  -2.685   0.354   0.000  N3  WQA   2  
WQA  C4  C1  C  0  1  Y  N  N  -2.845  14.796  -0.446  -0.511   0.692  -0.000  C4  WQA   3  
WQA  C5  C2  C  0  1  Y  N  N  -1.699  14.557  -1.207   0.828   1.140   0.000  C5  WQA   4  
WQA  N   N3  N  0  1  N  N  N   0.653  14.088  -1.295   3.161   0.603   0.000  N   WQA   5  
WQA  C   C3  C  0  1  Y  N  N  -0.459  14.446  -0.577   1.820   0.199  -0.000  C   WQA   6  
WQA  C2  C4  C  0  1  Y  N  N  -2.713  14.941   0.955  -0.767  -0.757   0.000  C2  WQA   7  
WQA  C1  C5  C  0  1  Y  N  N  -0.453  14.628   0.950   1.506  -1.166  -0.000  C1  WQA   8  
WQA  C3  C6  C  0  1  Y  N  N  -4.240  14.899  -0.673  -1.747   1.311  -0.000  C3  WQA   9  
WQA  N2  N4  N  0  1  Y  N  N  -3.955  15.127   1.450  -2.080  -0.908   0.000  N2  WQA  10  
WQA  H1  H1  H  0  1  N  N  N  -5.884  15.204   0.564  -3.642   0.512   0.001  H1  WQA  11  
WQA  H2  H2  H  0  1  N  N  N  -1.772  14.458  -2.280   1.061   2.194  -0.001  H2  WQA  12  
WQA  H3  H3  H  0  1  N  N  N   1.447  14.058  -0.688   3.382   1.548   0.001  H3  WQA  13  
WQA  H4  H4  H  0  1  N  N  N   0.511  13.186  -1.702   3.868  -0.061   0.000  H4  WQA  14  
WQA  H5  H5  H  0  1  N  N  N   0.492  14.565   1.469   2.312  -1.884   0.000  H5  WQA  15  
WQA  H6  H6  H  0  1  N  N  N  -4.707  14.825  -1.644  -1.926   2.376  -0.001  H6  WQA  16  
#   #
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
WQA  N   C   SING  N  N   1  
WQA  C5  C   DOUB  Y  N   2  
WQA  C5  C4  SING  Y  N   3  
WQA  C3  C4  DOUB  Y  N   4  
WQA  C3  N3  SING  Y  N   5  
WQA  C   C1  SING  Y  N   6  
WQA  C4  C2  SING  Y  N   7  
WQA  N3  N2  SING  Y  N   8  
WQA  C1  N1  DOUB  Y  N   9  
WQA  C2  N2  DOUB  Y  N  10  
WQA  C2  N1  SING  Y  N  11  
WQA  N3  H1  SING  N  N  12  
WQA  C5  H2  SING  N  N  13  
WQA  N   H3  SING  N  N  14  
WQA  N   H4  SING  N  N  15  
WQA  C1  H5  SING  N  N  16  
WQA  C3  H6  SING  N  N  17  
#   #
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
WQA  SMILES            ACDLabs               12.01  "n1c2c(cc(N)c1)cnn2"  
WQA  InChI             InChI                 1.03   "InChI=1S/C6H6N4/c7-5-1-4-2-9-10-6(4)8-3-5/h1-3H,7H2,(H,8,9,10)"  
WQA  InChIKey          InChI                 1.03   OVICNYHPCJRQEY-UHFFFAOYSA-N  
WQA  SMILES_CANONICAL  CACTVS                3.385  Nc1cnc2n[nH]cc2c1  
WQA  SMILES            CACTVS                3.385  Nc1cnc2n[nH]cc2c1  
WQA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  c1c2c[nH]nc2ncc1N  
WQA  SMILES            "OpenEye OEToolkits"  2.0.7  c1c2c[nH]nc2ncc1N  
#   #
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
WQA  "SYSTEMATIC NAME"  ACDLabs               12.01  "2H-pyrazolo[3,4-b]pyridin-5-amine"  
WQA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2~{H}-pyrazolo[3,4-b]pyridin-5-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
WQA  "Create component"  2020-11-04  RCSB  
WQA  "Initial release"   2021-01-13  RCSB  
##
