data_A1IS0
# 
_chem_comp.id                                    A1IS0 
_chem_comp.name                                  "4-phenyl-2H-pyrazolo[3,4-b]pyridin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-28 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        210.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IS0 
_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        9H7L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IS0 C5  C1  C 0 1 Y N N N N N -0.540 -0.744 24.864 1.333  -0.436 0.058  C5  A1IS0 1  
A1IS0 C6  C2  C 0 1 Y N N N N N -1.514 -1.709 25.151 2.185  -1.015 -0.883 C6  A1IS0 2  
A1IS0 C4  C3  C 0 1 Y N N N N N -0.244 -2.235 23.225 -0.504 -2.121 0.225  C4  A1IS0 3  
A1IS0 C3  C4  C 0 1 Y N N N N N -0.240 -0.865 23.483 -0.102 -0.800 0.085  C3  A1IS0 4  
A1IS0 C2  C5  C 0 1 Y N N N N N -0.006 0.007  22.372 -1.110 0.188  -0.031 C2  A1IS0 5  
A1IS0 C1  C6  C 0 1 Y N N N N N 0.040  -0.573 21.080 -2.518 -0.239 0.004  C1  A1IS0 6  
A1IS0 C9  C7  C 0 1 Y N N N N N -0.308 -0.192 27.121 3.178  0.815  0.949  C9  A1IS0 7  
A1IS0 C11 C8  C 0 1 Y N N N N N -0.050 1.498  21.964 -1.120 1.570  -0.181 C11 A1IS0 8  
A1IS0 C10 C9  C 0 1 Y N N N N N 0.008  0.003  25.802 1.839  0.484  0.976  C10 A1IS0 9  
A1IS0 N3  N1  N 0 1 N N N N N N -0.086 2.647  22.627 -0.009 2.392  -0.261 N3  A1IS0 10 
A1IS0 N1  N2  N 0 1 Y N N N N N 0.079  1.610  20.676 -2.404 1.963  -0.234 N1  A1IS0 11 
A1IS0 N2  N3  N 0 1 Y N N N N N 0.086  0.320  20.157 -3.248 0.853  -0.121 N2  A1IS0 12 
A1IS0 N   N4  N 0 1 Y N N N N N 0.079  -1.867 20.942 -2.801 -1.545 0.144  N   A1IS0 13 
A1IS0 C   C10 C 0 1 Y N N N N N -0.049 -2.708 21.970 -1.855 -2.446 0.243  C   A1IS0 14 
A1IS0 C8  C11 C 0 1 Y N N N N N -1.261 -1.162 27.434 4.018  0.237  0.014  C8  A1IS0 15 
A1IS0 C7  C12 C 0 1 Y N N N N N -1.870 -1.941 26.448 3.522  -0.676 -0.899 C7  A1IS0 16 
A1IS0 H1  H1  H 0 1 N N N N N N -1.980 -2.266 24.351 1.799  -1.728 -1.596 H1  A1IS0 17 
A1IS0 H2  H2  H 0 1 N N N N N N -0.405 -2.929 24.037 0.237  -2.901 0.315  H2  A1IS0 18 
A1IS0 H3  H3  H 0 1 N N N N N N 0.168  0.389  27.897 3.572  1.528  1.659  H3  A1IS0 19 
A1IS0 H4  H4  H 0 1 N N N N N N 0.712  0.775  25.529 1.184  0.936  1.706  H4  A1IS0 20 
A1IS0 H5  H5  H 0 1 N N N N N N -0.186 2.465  23.605 0.878  2.004  -0.330 H5  A1IS0 21 
A1IS0 H6  H6  H 0 1 N N N N N N 0.763  3.151  22.467 -0.116 3.356  -0.249 H6  A1IS0 22 
A1IS0 H7  H7  H 0 1 N N N N N N 0.158  2.461  20.157 -2.701 2.881  -0.336 H7  A1IS0 23 
A1IS0 H8  H8  H 0 1 N N N N N N 0.003  -3.773 21.801 -2.137 -3.482 0.354  H8  A1IS0 24 
A1IS0 H9  H9  H 0 1 N N N N N N -1.535 -1.314 28.467 5.066  0.500  -0.003 H9  A1IS0 25 
A1IS0 H10 H10 H 0 1 N N N N N N -2.596 -2.699 26.702 4.183  -1.124 -1.627 H10 A1IS0 26 
# 
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 
A1IS0 N2  N1  SING Y N 1  
A1IS0 N2  C1  DOUB Y N 2  
A1IS0 N1  C11 SING Y N 3  
A1IS0 N   C1  SING Y N 4  
A1IS0 N   C   DOUB Y N 5  
A1IS0 C1  C2  SING Y N 6  
A1IS0 C11 C2  DOUB Y N 7  
A1IS0 C11 N3  SING N N 8  
A1IS0 C   C4  SING Y N 9  
A1IS0 C2  C3  SING Y N 10 
A1IS0 C4  C3  DOUB Y N 11 
A1IS0 C3  C5  SING N N 12 
A1IS0 C5  C6  DOUB Y N 13 
A1IS0 C5  C10 SING Y N 14 
A1IS0 C6  C7  SING Y N 15 
A1IS0 C10 C9  DOUB Y N 16 
A1IS0 C7  C8  DOUB Y N 17 
A1IS0 C9  C8  SING Y N 18 
A1IS0 C6  H1  SING N N 19 
A1IS0 C4  H2  SING N N 20 
A1IS0 C9  H3  SING N N 21 
A1IS0 C10 H4  SING N N 22 
A1IS0 N3  H5  SING N N 23 
A1IS0 N3  H6  SING N N 24 
A1IS0 N1  H7  SING N N 25 
A1IS0 C   H8  SING N N 26 
A1IS0 C8  H9  SING N N 27 
A1IS0 C7  H10 SING N N 28 
# 
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 
A1IS0 InChI            InChI                1.06  "InChI=1S/C12H10N4/c13-11-10-9(8-4-2-1-3-5-8)6-7-14-12(10)16-15-11/h1-7H,(H3,13,14,15,16)" 
A1IS0 InChIKey         InChI                1.06  GFHKPJCWBZMRSN-UHFFFAOYSA-N                                                                
A1IS0 SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]nc2nccc(c3ccccc3)c12"                                                              
A1IS0 SMILES           CACTVS               3.385 "Nc1[nH]nc2nccc(c3ccccc3)c12"                                                              
A1IS0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccnc3c2c([nH]n3)N"                                                            
A1IS0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccnc3c2c([nH]n3)N"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IS0 
_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        "4-phenyl-2~{H}-pyrazolo[3,4-b]pyridin-3-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 
A1IS0 "Create component" 2024-10-28 PDBE 
A1IS0 "Initial release"  2025-03-12 RCSB 
# 
